Dinklageine (Strychnos)

HCID 354594

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Basic information

CAS: 91668-36-9
Standard SMILES: COC(=O)C1=CN(CCc2ccc(O)cc2)C(=O)C2C1CC(O)C2C
InChIKey: QAUCSANHJLYHKL-UHFFFAOYSA-N
Molecular formula: C19H23NO5
Average molar mass: 345.4 g/mol
Monoisotopic mass: 345.15762283

Names & identifiers

Preferred name: Dinklageine (Strychnos)
IUPAC: methyl 6-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-7-methyl-1-oxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyridine-4-carboxylate

Names & synonyms

NSC606748Dinklageine (Strychnos)DTXSID60919604NSC-6067481H-2-Pyrindine-4-carboxylic acid,4a,5,6,7,7a-hexahydro-6-hydroxy-2[2-(4-hydroxyphenyl)- ethyl]-7-methyl-1-oxo-, methyl ester, [4aS-(4a.alpha.,6.alpha.,7.alpha.,7a.alpha.)]-Methyl 6-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-7-methyl-1-oxo-2,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine-4-carboxylate

Database identifiers

CAS: 91668-36-9
PubChem CID: 354594
DTXSID: DTXSID60919604

Properties

Computed structural properties

XLogP: 1.4
Topological polar surface area: 87.1 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Rotatable bonds: 5
Heavy atoms: 25
Formal charge: 0
Complexity: 552

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