(1S,9R)-11-{8-methoxy-5H-pyrimido[5,4-b]indol-4-yl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 204277
• Molecular Formular: C22H21N5O2
• Molecular Mass: 387.43444
• Monoisotopic Mass: 387.16952494
• SMILES: c12c(N3C[C@H]4c5n(c(=O)ccc5)C[C@@H](C3)C4)ncnc2c2c([nH]1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c1ncnc(c1[nH]2)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C22H21N5O2/c1-29-15-5-6-17-16(8-15)20-21(25-17)22(24-12-23-20)26-9-13-7-14(11-26)18-3-2-4-19(28)27(18)10-13/h2-6,8,12-14,25H,7,9-11H2,1H3
• InChIKey: LBXOVHSMBNPCRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-{8-methoxy-5H-pyrimido[5,4-b]indol-4-yl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9R)-11-{8-methoxy-5H-pyrimido[5,4-b]indol-4-yl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164260187
• PubChem CID: 1768309

CALCULATED PROPERTIES

• Acid pKa: 12.459049
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0084615
• LogD (pH = 7.4): 2.0110443
• Log P: 2.0110807
• Molar Refractivity: 113.2047 cm^3
• Polarizability: 43.722134 Å^3
• Polar Surface Area: 74.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds