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

• ChemBase ID: 226566
• Molecular Formular: C24H33N3O2
• Molecular Mass: 395.53772
• Monoisotopic Mass: 395.25727731
• SMILES: c1(cn(c(=O)c2c1cccc2)CC(C)C)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: CC(Cn1cc(C(=O)NC[C@@H]2CCCN3[C@@H]2CCCC3)c2c(c1=O)cccc2)C
• InChI: InChI=1S/C24H33N3O2/c1-17(2)15-27-16-21(19-9-3-4-10-20(19)24(27)29)23(28)25-14-18-8-7-13-26-12-6-5-11-22(18)26/h3-4,9-10,16-18,22H,5-8,11-15H2,1-2H3,(H,25,28)/t18-,22+/m0/s1
• InChIKey: QIDMHIBBVBTTAK-PGRDOPGGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282476
• PubChem CID: 71753728

CALCULATED PROPERTIES

• Acid pKa: 15.542596
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.24273159
• LogD (pH = 7.4): 1.0526508
• Log P: 3.1391265
• Molar Refractivity: 116.7773 cm^3
• Polarizability: 44.8402 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds