N-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]-N'-[(1S)-octahydro-1H-quinolizin-1-ylmethyl]ethanediamide

• ChemBase ID: 224259
• Molecular Formular: C20H27N7O2
• Molecular Mass: 397.47408
• Monoisotopic Mass: 397.22262314
• SMILES: n1c(nnn1C)c1ccc(NC(=O)C(=O)NC[C@H]2C3N(CCC2)CCCC3)cc1
• Canonical SMILES: Cn1nnc(n1)c1ccc(cc1)NC(=O)C(=O)NC[C@@H]1CCCN2C1CCCC2
• InChI: InChI=1S/C20H27N7O2/c1-26-24-18(23-25-26)14-7-9-16(10-8-14)22-20(29)19(28)21-13-15-5-4-12-27-11-3-2-6-17(15)27/h7-10,15,17H,2-6,11-13H2,1H3,(H,21,28)(H,22,29)/t15-,17?/m0/s1
• InChIKey: RNDGGVVCKSXABU-MYJWUSKBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280169
• PubChem CID: 51052245

CALCULATED PROPERTIES

• Acid pKa: 10.916719
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.2882211
• LogD (pH = 7.4): 0.10443792
• Log P: 2.026499
• Molar Refractivity: 133.9955 cm^3
• Polarizability: 42.009872 Å^3
• Polar Surface Area: 105.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds