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

• ChemBase ID: 221237
• Molecular Formular: C23H29N3O
• Molecular Mass: 363.49586
• Monoisotopic Mass: 363.23106256
• SMILES: c1(cc(nc2c1cccc2)C1CC1)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(c1cc(nc2c1cccc2)C1CC1)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C23H29N3O/c27-23(24-15-17-6-5-13-26-12-4-3-9-22(17)26)19-14-21(16-10-11-16)25-20-8-2-1-7-18(19)20/h1-2,7-8,14,16-17,22H,3-6,9-13,15H2,(H,24,27)/t17-,22+/m0/s1
• InChIKey: DYLSVCHEFVUGFZ-HTAPYJJXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277147
• PubChem CID: 42507386

CALCULATED PROPERTIES

• Acid pKa: 15.053133
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.19232042
• LogD (pH = 7.4): 1.5437093
• Log P: 3.55548
• Molar Refractivity: 107.9276 cm^3
• Polarizability: 43.015957 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds