9,10-dimethoxy-2-{[2-(4-nonanoylpiperazin-1-yl)ethyl]amino}-4H,6H,7H-pyrimido[4,3-a]isoquinolin-4-one

• ChemBase ID: 208822
• Molecular Formular: C29H43N5O4
• Molecular Mass: 525.68282
• Monoisotopic Mass: 525.33150488
• SMILES: c12n(c(=O)nc(c1)NCCN1CCN(C(=O)CCCCCCCC)CC1)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: CCCCCCCCC(=O)N1CCN(CC1)CCNc1nc(=O)n2c(c1)c1cc(OC)c(cc1CC2)OC
• InChI: InChI=1S/C29H43N5O4/c1-4-5-6-7-8-9-10-28(35)33-17-15-32(16-18-33)14-12-30-27-21-24-23-20-26(38-3)25(37-2)19-22(23)11-13-34(24)29(36)31-27/h19-21H,4-18H2,1-3H3,(H,30,31,36)
• InChIKey: VAURWTCRVWPRET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9,10-dimethoxy-2-{[2-(4-nonanoylpiperazin-1-yl)ethyl]amino}-4H,6H,7H-pyrimido[4,3-a]isoquinolin-4-one
• IUPAC Traditional name: 9,10-dimethoxy-2-{[2-(4-nonanoylpiperazin-1-yl)ethyl]amino}-6H,7H-pyrimido[4,3-a]isoquinolin-4-one

Database IDs

• PubChem SID: 164264732
• PubChem CID: 4834776

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.0388653
• LogD (pH = 7.4): 2.7248716
• Log P: 2.746776
• Molar Refractivity: 150.1122 cm^3
• Polarizability: 57.48861 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds