N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-(4-oxo-1,4-dihydroquinolin-1-yl)propanamide

• ChemBase ID: 226959
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: n1(c2c(c(=O)cc1)cccc2)CCC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(CCn1ccc(=O)c2c1cccc2)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C22H29N3O2/c26-21-10-14-25(20-9-2-1-7-18(20)21)15-11-22(27)23-16-17-6-5-13-24-12-4-3-8-19(17)24/h1-2,7,9-10,14,17,19H,3-6,8,11-13,15-16H2,(H,23,27)/t17-,19+/m0/s1
• InChIKey: KSSQWALICRYGKV-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-(4-oxo-1,4-dihydroquinolin-1-yl)propanamide
• IUPAC Traditional name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-(4-oxoquinolin-1-yl)propanamide

Database IDs

• PubChem SID: 164282869
• PubChem CID: 71754103

CALCULATED PROPERTIES

• Acid pKa: 15.755013
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0168443
• LogD (pH = 7.4): 0.3030421
• Log P: 2.3566887
• Molar Refractivity: 108.7389 cm^3
• Polarizability: 41.28801 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