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

• ChemBase ID: 227704
• Molecular Formular: C21H30N6O
• Molecular Mass: 382.5025
• Monoisotopic Mass: 382.24810961
• SMILES: n1n(nnc1c1ccc(C(=O)NC[C@H]2[C@@H]3N(CCC2)CCCC3)cc1)C(C)C
• Canonical SMILES: O=C(c1ccc(cc1)c1nnn(n1)C(C)C)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H30N6O/c1-15(2)27-24-20(23-25-27)16-8-10-17(11-9-16)21(28)22-14-18-6-5-13-26-12-4-3-7-19(18)26/h8-11,15,18-19H,3-7,12-14H2,1-2H3,(H,22,28)/t18-,19+/m0/s1
• InChIKey: STNZFIIMNWEGQU-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283614
• PubChem CID: 71754827

CALCULATED PROPERTIES

• Acid pKa: 14.249751
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.13180636
• LogD (pH = 7.4): 1.3129634
• Log P: 3.3255293
• Molar Refractivity: 133.7612 cm^3
• Polarizability: 42.420315 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds