N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)benzamide

• ChemBase ID: 227189
• Molecular Formular: C19H26N6O
• Molecular Mass: 354.44934
• Monoisotopic Mass: 354.21680948
• SMILES: n1(nnnc1C)c1ccc(C(=O)NC[C@H]2[C@@H]3N(CCC2)CCCC3)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1nnnc1C)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C19H26N6O/c1-14-21-22-23-25(14)17-9-7-15(8-10-17)19(26)20-13-16-5-4-12-24-11-3-2-6-18(16)24/h7-10,16,18H,2-6,11-13H2,1H3,(H,20,26)/t16-,18+/m0/s1
• InChIKey: AXIKWPVEHAWWTN-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)benzamide
• IUPAC Traditional name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4-(5-methyl-1,2,3,4-tetrazol-1-yl)benzamide

Database IDs

• PubChem SID: 164283099
• PubChem CID: 71754321

CALCULATED PROPERTIES

• Acid pKa: 15.214942
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7249552
• LogD (pH = 7.4): -0.40230185
• Log P: 1.647148
• Molar Refractivity: 103.3912 cm^3
• Polarizability: 38.737686 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds