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

• ChemBase ID: 198866
• Molecular Formular: C21H20N4O2
• Molecular Mass: 360.4091
• Monoisotopic Mass: 360.1586259
• SMILES: c12[nH]c3c(c2ncnc1N1Cc2c(CC1)cccc2)cc(c(c3)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)[nH]c1c2ncnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H20N4O2/c1-26-17-9-15-16(10-18(17)27-2)24-20-19(15)22-12-23-21(20)25-8-7-13-5-3-4-6-14(13)11-25/h3-6,9-10,12,24H,7-8,11H2,1-2H3
• InChIKey: NSBJDDCFSJGFDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254776
• PubChem CID: 1802992

CALCULATED PROPERTIES

• Acid pKa: 12.323901
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.686397
• LogD (pH = 7.4): 3.7045057
• Log P: 3.7047462
• Molar Refractivity: 105.3552 cm^3
• Polarizability: 41.77488 Å^3
• Polar Surface Area: 63.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds