2-amino-6-[(3,4-dimethoxyphenyl)methyl]-7-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4H,5H,6H-pyrano[3,2-c]pyridine-3-carbonitrile

• ChemBase ID: 210845
• Molecular Formular: C28H29N3O7
• Molecular Mass: 519.54576
• Monoisotopic Mass: 519.20055028
• SMILES: c12c(=O)n(c(cc1OC(=C(C2c1cc(c(c(c1)OC)OC)OC)C#N)N)C)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)Cn1c(C)cc2c(c1=O)C(c1cc(OC)c(c(c1)OC)OC)C(=C(O2)N)C#N
• InChI: InChI=1S/C28H29N3O7/c1-15-9-21-25(28(32)31(15)14-16-7-8-19(33-2)20(10-16)34-3)24(18(13-29)27(30)38-21)17-11-22(35-4)26(37-6)23(12-17)36-5/h7-12,24H,14,30H2,1-6H3
• InChIKey: MAKOLYFTLXXTES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-[(3,4-dimethoxyphenyl)methyl]-7-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4H,5H,6H-pyrano[3,2-c]pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-6-[(3,4-dimethoxyphenyl)methyl]-7-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile

Database IDs

• PubChem SID: 164266755
• PubChem CID: 4837099

CALCULATED PROPERTIES

• H Acceptors: 9
• H Donor: 1
• LogD (pH = 5.5): 2.1923978
• LogD (pH = 7.4): 2.1924984
• Log P: 2.1924996
• Molar Refractivity: 152.2109 cm^3
• Polarizability: 53.507202 Å^3
• Polar Surface Area: 125.5 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds