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

• ChemBase ID: 227013
• Molecular Formular: C27H31N3O3
• Molecular Mass: 445.55334
• Monoisotopic Mass: 445.23654187
• SMILES: n1(c(=O)c2c(c(c1)C(=O)NC[C@H]1[C@@H]3N(CCC1)CCCC3)cccc2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1cc(C(=O)NC[C@@H]2CCCN3[C@@H]2CCCC3)c2c(c1=O)cccc2
• InChI: InChI=1S/C27H31N3O3/c1-33-25-14-5-4-13-24(25)30-18-22(20-10-2-3-11-21(20)27(30)32)26(31)28-17-19-9-8-16-29-15-7-6-12-23(19)29/h2-5,10-11,13-14,18-19,23H,6-9,12,15-17H2,1H3,(H,28,31)/t19-,23+/m0/s1
• InChIKey: TVPITNPTTHVGCW-WMZHIEFXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282923
• PubChem CID: 71754155

CALCULATED PROPERTIES

• Acid pKa: 15.218868
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.013310916
• LogD (pH = 7.4): 1.3086355
• Log P: 3.3951104
• Molar Refractivity: 129.2739 cm^3
• Polarizability: 49.766426 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