N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase ID: 227828
• Molecular Formular: C17H26N4O
• Molecular Mass: 302.41454
• Monoisotopic Mass: 302.21066147
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C17H26N4O/c22-17(16-13-6-3-7-14(13)19-20-16)18-11-12-5-4-10-21-9-2-1-8-15(12)21/h12,15H,1-11H2,(H,18,22)(H,19,20)/t12-,15+/m0/s1
• InChIKey: IYOACTFZIFFILK-SWLSCSKDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC Traditional name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

Database IDs

• PubChem SID: 164283738
• PubChem CID: 71754946

CALCULATED PROPERTIES

• Acid pKa: 13.431073
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3973944
• LogD (pH = 7.4): -0.010765143
• Log P: 1.9484725
• Molar Refractivity: 88.2437 cm^3
• Polarizability: 33.10556 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds