Quinocarcin , CAS No.84573-33-1

CAS: 84573-33-1 Cat. No.: Q976666 PubChem CID: 158486

Storage

Room temperature

Specifications

Storage

Room temperature

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: CN1C2CC(C1C3CC4=C(C5N3C2OC5)C(=CC=C4)OC)C(=O)O
• IUPAC Name: (1S,2R,3R,5S,6R,9R)-11-methoxy-18-methyl-7-oxa-17,18-diazapentacyclo[7.7.1.12,5.06,17.010,15]octadeca-10(15),11,13-triene-3-carboxylic acid
• InChIKey: VOUMVHRRAVBACH-RXCQEBQVSA-N
• INCHI: 1S/C18H22N2O4/c1-19-12-7-10(18(21)22)16(19)11-6-9-4-3-5-14(23-2)15(9)13-8-24-17(12)20(11)13/h3-5,10-13,16-17H,6-8H2,1-2H3,(H,21,22)/t10-,11+,12+,13+,16-,17-/m1/s1
• Isomeric SMILES: CN1[C@H]2C[C@H]([C@@H]1[C@@H]3CC4=C([C@H]5N3[C@@H]2OC5)C(=CC=C4)OC)C(=O)O
• Alternate CAS: 84573-33-1
• PubChem CID: 158486
• MeSH Entry Terms: D 52;D-52;isoquinocarcin;KW 2152;KW-2152;quinocarcin;quinocarmycin;quinocarmycin citrate

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Tetrahydroisoquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Tetrahydroisoquinolines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Tetrahydroisoquinolines
• Alternative Parents: Pyrrolidine carboxylic acids Anisoles Alkyl aryl ethers N-methylpiperazines Aralkylamines Azepanes N-alkylpyrrolidines Oxazolidines Trialkylamines Amino acids Hemiaminals Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Tetrahydroisoquinoline - Anisole - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - Alkyl aryl ether - Azepane - N-methylpiperazine - N-alkylpiperazine - Aralkylamine - Benzenoid - N-alkylpyrrolidine - 1,4-diazinane - Piperazine - Pyrrolidine - Oxazolidine - Amino acid - Amino acid or derivatives - Tertiary aliphatic amine - Hemiaminal - Tertiary amine - Carboxylic acid derivative - Carboxylic acid - Azacycle - Monocarboxylic acid or derivatives - Oxacycle - Ether - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Carbonyl group - Amine - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as tetrahydroisoquinolines. These are tetrahydrogenated isoquinoline derivatives.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 330.400 g/mol
• XLogP3: -1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 330.158 Da
• Monoisotopic Mass: 330.158 Da
• Topological Polar Surface Area: 62.200 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 543.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 6
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1