4-(dimethylamino)-N-{6-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pyridin-3-yl}benzamide

• ChemBase ID: 225020
• Molecular Formular: C25H27N5O2
• Molecular Mass: 429.51418
• Monoisotopic Mass: 429.21647513
• SMILES: n12c([C@@H]3CN(c4ncc(NC(=O)c5ccc(N(C)C)cc5)cc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CN(c1ccc(cc1)C(=O)Nc1ccc(nc1)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)C
• InChI: InChI=1S/C25H27N5O2/c1-28(2)21-9-6-18(7-10-21)25(32)27-20-8-11-23(26-13-20)29-14-17-12-19(16-29)22-4-3-5-24(31)30(22)15-17/h3-11,13,17,19H,12,14-16H2,1-2H3,(H,27,32)
• InChIKey: AFKHLFHMJFWYQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dimethylamino)-N-{6-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]pyridin-3-yl}benzamide
• IUPAC Traditional name: 4-(dimethylamino)-N-{6-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]pyridin-3-yl}benzamide

Database IDs

• PubChem SID: 164280930
• PubChem CID: 52905589

CALCULATED PROPERTIES

• Acid pKa: 12.250325
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.284795
• LogD (pH = 7.4): 2.565641
• Log P: 2.5710282
• Molar Refractivity: 130.8402 cm^3
• Polarizability: 46.795536 Å^3
• Polar Surface Area: 68.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds