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

• ChemBase ID: 189346
• Molecular Formular: C22H21N5O
• Molecular Mass: 371.43504
• Monoisotopic Mass: 371.17461032
• SMILES: c12c(N3C[C@@H]4c5n(c(=O)ccc5)C[C@H](C3)C4)ncnc2c2c([nH]1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c1ncnc(c1[nH]2)N1C[C@@H]2C[C@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C22H21N5O/c1-13-5-6-17-16(7-13)20-21(25-17)22(24-12-23-20)26-9-14-8-15(11-26)18-3-2-4-19(28)27(18)10-14/h2-7,12,14-15,25H,8-11H2,1H3
• InChIKey: GHQVRDIGHJXDMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9S)-11-{8-methyl-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,9S)-11-{8-methyl-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: 164245256
• PubChem CID: 1795308

CALCULATED PROPERTIES

• Acid pKa: 12.477211
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6802802
• LogD (pH = 7.4): 2.6821463
• Log P: 2.6821733
• Molar Refractivity: 111.7827 cm^3
• Polarizability: 42.991356 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds