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

• ChemBase ID: 203471
• Molecular Formular: C18H23N3O4
• Molecular Mass: 345.39292
• Monoisotopic Mass: 345.16885623
• SMILES: c12n(c(=O)nc(c1)NCCCOC)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: COCCCNc1nc(=O)n2c(c1)c1cc(OC)c(cc1CC2)OC
• InChI: InChI=1S/C18H23N3O4/c1-23-8-4-6-19-17-11-14-13-10-16(25-3)15(24-2)9-12(13)5-7-21(14)18(22)20-17/h9-11H,4-8H2,1-3H3,(H,19,20,22)
• InChIKey: ZPGMMYWZMANLBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259381
• PubChem CID: 1766432

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.2991397
• LogD (pH = 7.4): 0.2991539
• Log P: 0.29915407
• Molar Refractivity: 95.4478 cm^3
• Polarizability: 35.93834 Å^3
• Polar Surface Area: 72.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Tautomers (1:1)
• Classification: Derivatives & analogs of Natural Compounds