N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1H-indazole-3-carboxamide

• ChemBase ID: 227753
• Molecular Formular: C18H24N4O
• Molecular Mass: 312.40936
• Monoisotopic Mass: 312.19501141
• SMILES: c1(n[nH]c2c1cccc2)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(c1n[nH]c2c1cccc2)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C18H24N4O/c23-18(17-14-7-1-2-8-15(14)20-21-17)19-12-13-6-5-11-22-10-4-3-9-16(13)22/h1-2,7-8,13,16H,3-6,9-12H2,(H,19,23)(H,20,21)/t13-,16+/m0/s1
• InChIKey: LYKGSQMBFNCIFS-XJKSGUPXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1H-indazole-3-carboxamide
• IUPAC Traditional name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1H-indazole-3-carboxamide

Database IDs

• PubChem SID: 164283663
• PubChem CID: 71754873

CALCULATED PROPERTIES

• Acid pKa: 9.301716
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1468992
• LogD (pH = 7.4): 0.24654965
• Log P: 1.6008584
• Molar Refractivity: 91.6587 cm^3
• Polarizability: 35.978848 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