N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-methyl-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

• ChemBase ID: 227229
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: c1(cn(c(=O)c2c1cccc2)C)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(c1cn(C)c(=O)c2c1cccc2)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H27N3O2/c1-23-14-18(16-8-2-3-9-17(16)21(23)26)20(25)22-13-15-7-6-12-24-11-5-4-10-19(15)24/h2-3,8-9,14-15,19H,4-7,10-13H2,1H3,(H,22,25)/t15-,19+/m0/s1
• InChIKey: BDPMOBDQTLXLIW-HNAYVOBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-methyl-1-oxo-1,2-dihydroisoquinoline-4-carboxamide
• IUPAC Traditional name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-methyl-1-oxoisoquinoline-4-carboxamide

Database IDs

• PubChem SID: 164283139
• PubChem CID: 71754360

CALCULATED PROPERTIES

• Acid pKa: 15.423885
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.487035
• LogD (pH = 7.4): -0.1916524
• Log P: 1.8948233
• Molar Refractivity: 103.0331 cm^3
• Polarizability: 39.313103 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds