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

• ChemBase ID: 220664
• Molecular Formular: C18H23ClN6O
• Molecular Mass: 374.86782
• Monoisotopic Mass: 374.16218707
• SMILES: n1(c2c(C(=O)NC[C@H]3[C@@H]4N(CCC3)CCCC4)ccc(c2)Cl)nnnc1
• Canonical SMILES: Clc1ccc(c(c1)n1cnnn1)C(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C18H23ClN6O/c19-14-6-7-15(17(10-14)25-12-21-22-23-25)18(26)20-11-13-4-3-9-24-8-2-1-5-16(13)24/h6-7,10,12-13,16H,1-5,8-9,11H2,(H,20,26)/t13-,16+/m0/s1
• InChIKey: UTCOQTJPZNNNDI-XJKSGUPXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276574
• PubChem CID: 42506680

CALCULATED PROPERTIES

• Acid pKa: 14.711483
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2336437
• LogD (pH = 7.4): 0.11584639
• Log P: 2.128128
• Molar Refractivity: 103.7553 cm^3
• Polarizability: 38.875694 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