3-[6-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-6-oxohexyl]-1,2,3,4-tetrahydroquinazoline-2,4-dione

• ChemBase ID: 222145
• Molecular Formular: C25H29N3O5
• Molecular Mass: 451.51486
• Monoisotopic Mass: 451.21072104
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)CCCCCC(=O)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)C(=O)CCCCCn1c(=O)[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C25H29N3O5/c1-32-21-14-17-11-13-27(16-18(17)15-22(21)33-2)23(29)10-4-3-7-12-28-24(30)19-8-5-6-9-20(19)26-25(28)31/h5-6,8-9,14-15H,3-4,7,10-13,16H2,1-2H3,(H,26,31)
• InChIKey: JDSNAQVGEGFAMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[6-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-6-oxohexyl]-1,2,3,4-tetrahydroquinazoline-2,4-dione
• IUPAC Traditional name: 3-[6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-6-oxohexyl]-1H-quinazoline-2,4-dione

Database IDs

• PubChem SID: 164278055
• PubChem CID: 39377701

CALCULATED PROPERTIES

• Acid pKa: 11.429202
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.6028454
• LogD (pH = 7.4): 3.6028082
• Log P: 3.6028469
• Molar Refractivity: 125.878 cm^3
• Polarizability: 47.176178 Å^3
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds