2-{7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-yl}-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 200816
• Molecular Formular: C23H24N4O4
• Molecular Mass: 420.46106
• Monoisotopic Mass: 420.17975527
• SMILES: c12[nH]c3c(c2ncnc1N1Cc2c(cc(c(c2)OC)OC)CC1)cc(c(c3)OC)OC
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)c1ncnc2c1[nH]c1c2cc(c(c1)OC)OC
• InChI: InChI=1S/C23H24N4O4/c1-28-17-7-13-5-6-27(11-14(13)8-18(17)29-2)23-22-21(24-12-25-23)15-9-19(30-3)20(31-4)10-16(15)26-22/h7-10,12,26H,5-6,11H2,1-4H3
• InChIKey: TWQDHGBVXLLSIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-yl}-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-{7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-yl}-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline

Database IDs

• PubChem SID: 164256726
• PubChem CID: 1805671

CALCULATED PROPERTIES

• Acid pKa: 12.3238945
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 3.3710551
• LogD (pH = 7.4): 3.389163
• Log P: 3.3894036
• Molar Refractivity: 118.2816 cm^3
• Polarizability: 46.776356 Å^3
• Polar Surface Area: 81.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds