N-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]-3-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propanamide

• ChemBase ID: 225705
• Molecular Formular: C22H25N7O2
• Molecular Mass: 419.4796
• Monoisotopic Mass: 419.20697308
• SMILES: n12c([C@@H]3CN(C[C@H](C2)C3)CCC(=O)Nc2ccc(c3nn(nn3)C)cc2)cccc1=O
• Canonical SMILES: O=C(Nc1ccc(cc1)c1nnn(n1)C)CCN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C22H25N7O2/c1-27-25-22(24-26-27)16-5-7-18(8-6-16)23-20(30)9-10-28-12-15-11-17(14-28)19-3-2-4-21(31)29(19)13-15/h2-8,15,17H,9-14H2,1H3,(H,23,30)
• InChIKey: MOCBZNXYZLPQLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]-3-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]propanamide
• IUPAC Traditional name: N-[4-(2-methyl-1,2,3,4-tetrazol-5-yl)phenyl]-3-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]propanamide

Database IDs

• PubChem SID: 164281615
• PubChem CID: 71753482

CALCULATED PROPERTIES

• Acid pKa: 13.476664
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.4175174
• LogD (pH = 7.4): 0.30719638
• Log P: 1.714543
• Molar Refractivity: 143.8625 cm^3
• Polarizability: 44.474537 Å^3
• Polar Surface Area: 96.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds