6,7-dimethoxy-3-[3-oxo-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]-3,4-dihydroquinazolin-4-one

• ChemBase ID: 222704
• Molecular Formular: C22H23N3O4
• Molecular Mass: 393.43572
• Monoisotopic Mass: 393.16885623
• SMILES: c12c(=O)n(cnc1cc(c(c2)OC)OC)CCC(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: COc1cc2c(cc1OC)ncn(c2=O)CCC(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H23N3O4/c1-28-19-11-17-18(12-20(19)29-2)23-14-25(22(17)27)10-8-21(26)24-9-7-15-5-3-4-6-16(15)13-24/h3-6,11-12,14H,7-10,13H2,1-2H3
• InChIKey: VMBBXZWRYVFCIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-3-[3-oxo-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-6,7-dimethoxyquinazolin-4-one

Database IDs

• PubChem SID: 164278614
• PubChem CID: 39378404

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7518291
• LogD (pH = 7.4): 1.7528298
• Log P: 1.7528425
• Molar Refractivity: 111.0443 cm^3
• Polarizability: 41.15282 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds