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

• ChemBase ID: 227145
• Molecular Formular: C27H31N3O3
• Molecular Mass: 445.55334
• Monoisotopic Mass: 445.23654187
• SMILES: c1(cn(c(=O)c2c1cccc2)c1ccc(cc1)OC)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: COc1ccc(cc1)n1cc(C(=O)NC[C@@H]2CCCN3[C@@H]2CCCC3)c2c(c1=O)cccc2
• InChI: InChI=1S/C27H31N3O3/c1-33-21-13-11-20(12-14-21)30-18-24(22-8-2-3-9-23(22)27(30)32)26(31)28-17-19-7-6-16-29-15-5-4-10-25(19)29/h2-3,8-9,11-14,18-19,25H,4-7,10,15-17H2,1H3,(H,28,31)/t19-,25+/m0/s1
• InChIKey: WWOWQSHHGANKPM-UQBPGWFLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283055
• PubChem CID: 71754280

CALCULATED PROPERTIES

• Acid pKa: 15.10245
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.013310835
• LogD (pH = 7.4): 1.3086356
• Log P: 3.3951104
• Molar Refractivity: 129.2739 cm^3
• Polarizability: 49.764004 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds