2-{[3-(dimethylamino)propyl]amino}-9,10-dimethoxy-4H,6H,7H-pyrimido[4,3-a]isoquinolin-4-one

• ChemBase ID: 216362
• Molecular Formular: C19H26N4O3
• Molecular Mass: 358.43474
• Monoisotopic Mass: 358.20049071
• SMILES: c12n(c(=O)nc(c1)NCCCN(C)C)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)CCn1c2cc(NCCCN(C)C)nc1=O
• InChI: InChI=1S/C19H26N4O3/c1-22(2)8-5-7-20-18-12-15-14-11-17(26-4)16(25-3)10-13(14)6-9-23(15)19(24)21-18/h10-12H,5-9H2,1-4H3,(H,20,21,24)
• InChIKey: IHECTMISDMDJRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(dimethylamino)propyl]amino}-9,10-dimethoxy-4H,6H,7H-pyrimido[4,3-a]isoquinolin-4-one
• IUPAC Traditional name: 2-{[3-(dimethylamino)propyl]amino}-9,10-dimethoxy-6H,7H-pyrimido[4,3-a]isoquinolin-4-one

Database IDs

• PubChem SID: 164272272
• PubChem CID: 8016050

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.881303
• LogD (pH = 7.4): -1.3349849
• Log P: 0.3647741
• Molar Refractivity: 102.4234 cm^3
• Polarizability: 38.59274 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds