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

• ChemBase ID: 198929
• Molecular Formular: C22H22N4O3
• Molecular Mass: 390.43508
• Monoisotopic Mass: 390.16919058
• SMILES: c12[nH]c3c(c2ncnc1N1Cc2c(cc(c(c2)OC)OC)CC1)ccc(c3)OC
• Canonical SMILES: COc1ccc2c(c1)[nH]c1c2ncnc1N1CCc2c(C1)cc(c(c2)OC)OC
• InChI: InChI=1S/C22H22N4O3/c1-27-15-4-5-16-17(10-15)25-21-20(16)23-12-24-22(21)26-7-6-13-8-18(28-2)19(29-3)9-14(13)11-26/h4-5,8-10,12,25H,6-7,11H2,1-3H3
• InChIKey: LLXAADRMVBHRPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254839
• PubChem CID: 1803222

CALCULATED PROPERTIES

• Acid pKa: 12.13989
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.5395858
• LogD (pH = 7.4): 3.5469728
• Log P: 3.5470748
• Molar Refractivity: 111.8184 cm^3
• Polarizability: 44.27097 Å^3
• Polar Surface Area: 72.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds