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

• ChemBase ID: 201640
• Molecular Formular: C21H27N3O4
• Molecular Mass: 385.45678
• Monoisotopic Mass: 385.20015636
• SMILES: c12n(c(=O)nc(c1)OCCN1CCCCC1)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)CCn1c2cc(OCCN2CCCCC2)nc1=O
• InChI: InChI=1S/C21H27N3O4/c1-26-18-12-15-6-9-24-17(16(15)13-19(18)27-2)14-20(22-21(24)25)28-11-10-23-7-4-3-5-8-23/h12-14H,3-11H2,1-2H3
• InChIKey: BFMCRDMUZOAUJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257550
• PubChem CID: 1761244

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.1237862
• LogD (pH = 7.4): 0.6297594
• Log P: 1.7401744
• Molar Refractivity: 108.0191 cm^3
• Polarizability: 41.108837 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds