9,10-dimethoxy-2-(2-methyl-2,3-dihydro-1H-indol-1-yl)-4H,6H,7H-pyrimido[4,3-a]isoquinolin-4-one

• ChemBase ID: 205538
• Molecular Formular: C23H23N3O3
• Molecular Mass: 389.44702
• Monoisotopic Mass: 389.17394161
• SMILES: c1(nc(=O)n2c(c1)c1c(cc(c(c1)OC)OC)CC2)N1C(Cc2c1cccc2)C
• Canonical SMILES: COc1cc2c(cc1OC)CCn1c2cc(nc1=O)N1C(C)Cc2c1cccc2
• InChI: InChI=1S/C23H23N3O3/c1-14-10-16-6-4-5-7-18(16)26(14)22-13-19-17-12-21(29-3)20(28-2)11-15(17)8-9-25(19)23(27)24-22/h4-7,11-14H,8-10H2,1-3H3
• InChIKey: ZEQIJAZQLJZDAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9,10-dimethoxy-2-(2-methyl-2,3-dihydro-1H-indol-1-yl)-4H,6H,7H-pyrimido[4,3-a]isoquinolin-4-one
• IUPAC Traditional name: 9,10-dimethoxy-2-(2-methyl-2,3-dihydroindol-1-yl)-6H,7H-pyrimido[4,3-a]isoquinolin-4-one

Database IDs

• PubChem SID: 164261448
• PubChem CID: 3509925

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8200336
• LogD (pH = 7.4): 2.8200345
• Log P: 2.8200345
• Molar Refractivity: 113.0605 cm^3
• Polarizability: 42.162495 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds