(1S,9R)-11-(2-{8-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-oxoethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 190650
• Molecular Formular: C25H28N4O2
• Molecular Mass: 416.51542
• Monoisotopic Mass: 416.22122616
• SMILES: c12c([nH]c3c1cc(cc3)C)CCN(C2)C(=O)CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1
• Canonical SMILES: Cc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C25H28N4O2/c1-16-5-6-21-19(9-16)20-14-28(8-7-22(20)26-21)25(31)15-27-11-17-10-18(13-27)23-3-2-4-24(30)29(23)12-17/h2-6,9,17-18,26H,7-8,10-15H2,1H3
• InChIKey: FAHKQVDBQYDALV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-(2-{8-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-oxoethyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9R)-11-(2-{8-methyl-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-oxoethyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164246560
• PubChem CID: 1745706

CALCULATED PROPERTIES

• Acid pKa: 15.775931
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.80339676
• LogD (pH = 7.4): 0.8731516
• Log P: 1.2894318
• Molar Refractivity: 123.961 cm^3
• Polarizability: 47.308292 Å^3
• Polar Surface Area: 59.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: 2 Rotamers (1:1)
• Classification: Derivatives & analogs of Natural Compounds