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

• ChemBase ID: 220558
• Molecular Formular: C18H23ClN6O
• Molecular Mass: 374.86782
• Monoisotopic Mass: 374.16218707
• SMILES: n1(nnnc1)c1cc(C(=O)NC[C@H]2[C@@H]3N(CCC2)CCCC3)c(cc1)Cl
• Canonical SMILES: O=C(c1cc(ccc1Cl)n1cnnn1)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C18H23ClN6O/c19-16-7-6-14(25-12-21-22-23-25)10-15(16)18(26)20-11-13-4-3-9-24-8-2-1-5-17(13)24/h6-7,10,12-13,17H,1-5,8-9,11H2,(H,20,26)/t13-,17+/m0/s1
• InChIKey: BCZKYLBFKNXXNI-SUMWQHHRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276468
• PubChem CID: 42506550

CALCULATED PROPERTIES

• Acid pKa: 13.646064
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2289956
• LogD (pH = 7.4): 0.13183492
• Log P: 2.128128
• Molar Refractivity: 103.7553 cm^3
• Polarizability: 38.874462 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds