(1S,9S)-11-(2-{3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl}acetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 201644
• Molecular Formular: C23H28N4O2
• Molecular Mass: 392.49402
• Monoisotopic Mass: 392.22122616
• SMILES: c12C3C(C3Cc1n(nc2C)CC(=O)N1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C1)C2)(C)C
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Cn1nc(c2c1CC1C2C1(C)C)C
• InChI: InChI=1S/C23H28N4O2/c1-13-21-18(8-16-22(21)23(16,2)3)27(24-13)12-20(29)25-9-14-7-15(11-25)17-5-4-6-19(28)26(17)10-14/h4-6,14-16,22H,7-12H2,1-3H3
• InChIKey: QRRNMLYJKUZDMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9S)-11-(2-{3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.0^2,^4]nona-1(6),8-dien-7-yl}acetyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9S)-11-(2-{3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.0^2,^4]nona-1(6),8-dien-7-yl}acetyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164257554
• PubChem CID: 16399893

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5868412
• LogD (pH = 7.4): 0.58846205
• Log P: 0.5884828
• Molar Refractivity: 124.1184 cm^3
• Polarizability: 42.02862 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Conformers, Rotamers
• Classification: Derivatives & analogs of Natural Compounds