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

• ChemBase ID: 201752
• Molecular Formular: C21H19N5O
• Molecular Mass: 357.40846
• Monoisotopic Mass: 357.15896025
• SMILES: c12c(N3C[C@H]4c5n(c(=O)ccc5)C[C@@H](C3)C4)ncnc2c2c([nH]1)cccc2
• Canonical SMILES: O=c1cccc2n1C[C@H]1CN(C[C@@H]2C1)c1ncnc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C21H19N5O/c27-18-7-3-6-17-14-8-13(10-26(17)18)9-25(11-14)21-20-19(22-12-23-21)15-4-1-2-5-16(15)24-20/h1-7,12-14,24H,8-11H2
• InChIKey: KPOFAWPEULXFCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-{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-{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: 164257662
• PubChem CID: 1769764

CALCULATED PROPERTIES

• Acid pKa: 12.325376
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1674654
• LogD (pH = 7.4): 2.1687312
• Log P: 2.168752
• Molar Refractivity: 106.7415 cm^3
• Polarizability: 41.227104 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