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

• ChemBase ID: 202089
• Molecular Formular: C24H30N4O2
• Molecular Mass: 406.5206
• Monoisotopic Mass: 406.23687622
• SMILES: c12[C@@H]3C([C@@H]3Cc1n(nc2C)CCC(=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)CCn1nc(c2c1C[C@@H]1[C@H]2C1(C)C)C
• InChI: InChI=1S/C24H30N4O2/c1-14-22-19(10-17-23(22)24(17,2)3)28(25-14)8-7-20(29)26-11-15-9-16(13-26)18-5-4-6-21(30)27(18)12-15/h4-6,15-17,23H,7-13H2,1-3H3/t15?,16?,17-,23-/m1/s1
• InChIKey: VBVKVTWVHZSWRY-YEDWXKIVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257999
• PubChem CID: 1763074

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8235243
• LogD (pH = 7.4): 0.8254706
• Log P: 0.82549554
• Molar Refractivity: 128.8178 cm^3
• Polarizability: 43.86761 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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