methyl 3-[(3,4-dimethylphenyl)methyl]-9-[(1-methylpiperidin-3-yl)methoxy]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase ID: 432752
• Molecular Formular: C27H37N3O4
• Molecular Mass: 467.60038
• Monoisotopic Mass: 467.27840668
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1cc(c(cc1)C)C)OCC1CN(CCC1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCC2CCCN(C2)C)cc(=O)n2c1CCN(CC2)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C27H37N3O4/c1-19-7-8-21(14-20(19)2)17-29-11-9-23-26(27(32)33-4)24(15-25(31)30(23)13-12-29)34-18-22-6-5-10-28(3)16-22/h7-8,14-15,22H,5-6,9-13,16-18H2,1-4H3
• InChIKey: XPYQOTWGBHTIDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(3,4-dimethylphenyl)methyl]-9-[(1-methylpiperidin-3-yl)methoxy]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 3-[(3,4-dimethylphenyl)methyl]-9-[(1-methylpiperidin-3-yl)methoxy]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 3-(3,4-dimethylbenzyl)-9-[(1-methyl-3-piperidinyl)methoxy]-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.9009392
• LogD (pH = 7.4): 0.2357525
• Log P: 2.8012567
• Molar Refractivity: 137.2051 cm^3
• Polarizability: 51.8942 Å^3
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.7
• LOG S: -3.06
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 6