2-[4-(dimethylamino)phenyl]-2-[(9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetonitrile

• ChemBase ID: 190085
• Molecular Formular: C21H24N4O
• Molecular Mass: 348.44146
• Monoisotopic Mass: 348.19501141
• SMILES: n12c(C3CN(C(C#N)c4ccc(N(C)C)cc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: N#CC(N1C[C@H]2CC(C1)c1n(C2)c(=O)ccc1)c1ccc(cc1)N(C)C
• InChI: InChI=1S/C21H24N4O/c1-23(2)18-8-6-16(7-9-18)20(11-22)24-12-15-10-17(14-24)19-4-3-5-21(26)25(19)13-15/h3-9,15,17,20H,10,12-14H2,1-2H3/t15-,17?,20?/m0/s1
• InChIKey: NRSULNRVANKMOG-FVWXCPNNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(dimethylamino)phenyl]-2-[(9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]acetonitrile
• IUPAC Traditional name: 2-[4-(dimethylamino)phenyl]-2-[(9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]acetonitrile

Database IDs

• PubChem SID: 164245995
• PubChem CID: 16397432

CALCULATED PROPERTIES

• Acid pKa: 15.377835
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2797096
• LogD (pH = 7.4): 1.6755074
• Log P: 1.6835997
• Molar Refractivity: 106.0734 cm^3
• Polarizability: 38.994972 Å^3
• Polar Surface Area: 50.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds