N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-(3-oxo-2,3,5,6,7,8-hexahydrocinnolin-2-yl)acetamide

• ChemBase ID: 226624
• Molecular Formular: C20H30N4O2
• Molecular Mass: 358.4778
• Monoisotopic Mass: 358.23687622
• SMILES: n1(nc2c(cc1=O)CCCC2)CC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(Cn1nc2CCCCc2cc1=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C20H30N4O2/c25-19(14-24-20(26)12-15-6-1-2-8-17(15)22-24)21-13-16-7-5-11-23-10-4-3-9-18(16)23/h12,16,18H,1-11,13-14H2,(H,21,25)/t16-,18+/m0/s1
• InChIKey: BRLJDALPBMTWCG-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-(3-oxo-2,3,5,6,7,8-hexahydrocinnolin-2-yl)acetamide
• IUPAC Traditional name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)acetamide

Database IDs

• PubChem SID: 164282534
• PubChem CID: 71753782

CALCULATED PROPERTIES

• Acid pKa: 15.381933
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0357053
• LogD (pH = 7.4): -0.7161213
• Log P: 1.3375211
• Molar Refractivity: 101.9029 cm^3
• Polarizability: 39.085453 Å^3
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds