N-{9,10-dimethoxy-4-oxo-4H,6H,7H-pyrimido[4,3-a]isoquinolin-2-yl}-N-[3-(furan-2-yl)-3-(4-methylphenyl)propyl]acetamide

• ChemBase ID: 203796
• Molecular Formular: C30H31N3O5
• Molecular Mass: 513.58424
• Monoisotopic Mass: 513.22637111
• SMILES: n1c(cc2n(c1=O)CCc1c2cc(c(c1)OC)OC)N(C(=O)C)CCC(c1occc1)c1ccc(cc1)C
• Canonical SMILES: COc1cc2CCn3c(c2cc1OC)cc(nc3=O)N(C(=O)C)CCC(c1ccco1)c1ccc(cc1)C
• InChI: InChI=1S/C30H31N3O5/c1-19-7-9-21(10-8-19)23(26-6-5-15-38-26)12-14-32(20(2)34)29-18-25-24-17-28(37-4)27(36-3)16-22(24)11-13-33(25)30(35)31-29/h5-10,15-18,23H,11-14H2,1-4H3
• InChIKey: ZKGPISQJNPVVIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{9,10-dimethoxy-4-oxo-4H,6H,7H-pyrimido[4,3-a]isoquinolin-2-yl}-N-[3-(furan-2-yl)-3-(4-methylphenyl)propyl]acetamide
• IUPAC Traditional name: N-{9,10-dimethoxy-4-oxo-6H,7H-pyrimido[4,3-a]isoquinolin-2-yl}-N-[3-(furan-2-yl)-3-(4-methylphenyl)propyl]acetamide

Database IDs

• PubChem SID: 164259706
• PubChem CID: 4588284

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.5379183
• LogD (pH = 7.4): 3.5379186
• Log P: 3.5379186
• Molar Refractivity: 145.2261 cm^3
• Polarizability: 54.95276 Å^3
• Polar Surface Area: 84.58 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds