3,4-dimethoxy-N-{6-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pyridin-3-yl}benzamide hydrochloride

• ChemBase ID: 225019
• Molecular Formular: C25H27ClN4O4
• Molecular Mass: 482.95928
• Monoisotopic Mass: 482.17208304
• SMILES: n12c([C@@H]3CN(c4ncc(NC(=O)c5cc(c(cc5)OC)OC)cc4)C[C@H](C2)C3)cccc1=O.Cl
• Canonical SMILES: COc1ccc(cc1OC)C(=O)Nc1ccc(nc1)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1.Cl
• InChI: InChI=1S/C25H26N4O4.ClH/c1-32-21-8-6-17(11-22(21)33-2)25(31)27-19-7-9-23(26-12-19)28-13-16-10-18(15-28)20-4-3-5-24(30)29(20)14-16;/h3-9,11-12,16,18H,10,13-15H2,1-2H3,(H,27,31);1H
• InChIKey: DLEAOUPHEBEEJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethoxy-N-{6-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]pyridin-3-yl}benzamide hydrochloride
• IUPAC Traditional name: 3,4-dimethoxy-N-{6-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]pyridin-3-yl}benzamide hydrochloride

Database IDs

• PubChem SID: 164280929
• PubChem CID: 52994432

CALCULATED PROPERTIES

• Acid pKa: 11.827992
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.8632468
• LogD (pH = 7.4): 2.1419783
• Log P: 2.147642
• Molar Refractivity: 129.338 cm^3
• Polarizability: 47.025486 Å^3
• Polar Surface Area: 84.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds