7,8-dimethoxy-3-[3-(morpholin-4-yl)propyl]-3H,4H,5H-pyrimido[5,4-b]indol-4-one

• ChemBase ID: 191468
• Molecular Formular: C19H24N4O4
• Molecular Mass: 372.41826
• Monoisotopic Mass: 372.17975527
• SMILES: c12c(c3c([nH]1)cc(c(c3)OC)OC)ncn(c2=O)CCCN1CCOCC1
• Canonical SMILES: COc1cc2c(cc1OC)[nH]c1c2ncn(c1=O)CCCN1CCOCC1
• InChI: InChI=1S/C19H24N4O4/c1-25-15-10-13-14(11-16(15)26-2)21-18-17(13)20-12-23(19(18)24)5-3-4-22-6-8-27-9-7-22/h10-12,21H,3-9H2,1-2H3
• InChIKey: GVNOBSKRDQYHTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,8-dimethoxy-3-[3-(morpholin-4-yl)propyl]-3H,4H,5H-pyrimido[5,4-b]indol-4-one
• IUPAC Traditional name: 7,8-dimethoxy-3-[3-(morpholin-4-yl)propyl]-5H-pyrimido[5,4-b]indol-4-one

Database IDs

• PubChem SID: 164247378
• PubChem CID: 3718489

CALCULATED PROPERTIES

• Acid pKa: 11.302555
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.86067516
• LogD (pH = 7.4): 0.4026304
• Log P: 0.51194227
• Molar Refractivity: 103.6455 cm^3
• Polarizability: 39.621048 Å^3
• Polar Surface Area: 79.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds