N-{9,10-dimethoxy-4-oxo-4H,6H,7H-pyrimido[4,3-a]isoquinolin-2-yl}-N-[3-(furan-2-yl)-3-phenylpropyl]acetamide

• ChemBase ID: 202391
• Molecular Formular: C29H29N3O5
• Molecular Mass: 499.55766
• Monoisotopic Mass: 499.21072104
• SMILES: n1c(cc2n(c1=O)CCc1c2cc(c(c1)OC)OC)N(C(=O)C)CCC(c1occc1)c1ccccc1
• Canonical SMILES: COc1cc2CCn3c(c2cc1OC)cc(nc3=O)N(C(=O)C)CCC(c1ccco1)c1ccccc1
• InChI: InChI=1S/C29H29N3O5/c1-19(33)31(14-12-22(25-10-7-15-37-25)20-8-5-4-6-9-20)28-18-24-23-17-27(36-3)26(35-2)16-21(23)11-13-32(24)29(34)30-28/h4-10,15-18,22H,11-14H2,1-3H3
• InChIKey: VUSKBZGONLSZPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{9,10-dimethoxy-4-oxo-4H,6H,7H-pyrimido[4,3-a]isoquinolin-2-yl}-N-[3-(furan-2-yl)-3-phenylpropyl]acetamide
• IUPAC Traditional name: N-{9,10-dimethoxy-4-oxo-6H,7H-pyrimido[4,3-a]isoquinolin-2-yl}-N-[3-(furan-2-yl)-3-phenylpropyl]acetamide

Database IDs

• PubChem SID: 164258301
• PubChem CID: 3586002

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.024497
• LogD (pH = 7.4): 3.024497
• Log P: 3.024497
• Molar Refractivity: 140.1849 cm^3
• Polarizability: 53.190075 Å^3
• Polar Surface Area: 84.58 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds