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

• ChemBase ID: 226641
• Molecular Formular: C19H26N4O
• Molecular Mass: 326.43594
• Monoisotopic Mass: 326.21066147
• SMILES: c1(nn(c2c1cccc2)C)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(c1nn(c2c1cccc2)C)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C19H26N4O/c1-22-17-10-3-2-8-15(17)18(21-22)19(24)20-13-14-7-6-12-23-11-5-4-9-16(14)23/h2-3,8,10,14,16H,4-7,9,11-13H2,1H3,(H,20,24)/t14-,16+/m0/s1
• InChIKey: BVNOCQFUEAJMIL-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282551
• PubChem CID: 71753799

CALCULATED PROPERTIES

• Acid pKa: 14.651705
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0229663
• LogD (pH = 7.4): 0.3715562
• Log P: 2.3192472
• Molar Refractivity: 106.8747 cm^3
• Polarizability: 37.741554 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds