1-[2-(pyridin-3-yl)piperidin-1-yl]-3-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]propan-1-one

• ChemBase ID: 186131
• Molecular Formular: C23H30N4O
• Molecular Mass: 378.5105
• Monoisotopic Mass: 378.2419616
• SMILES: c12[C@@H]3C([C@@H]3Cc1n(nc2C)CCC(=O)N1C(c2cnccc2)CCCC1)(C)C
• Canonical SMILES: O=C(N1CCCCC1c1cccnc1)CCn1nc(c2c1C[C@@H]1[C@H]2C1(C)C)C
• InChI: InChI=1S/C23H30N4O/c1-15-21-19(13-17-22(21)23(17,2)3)27(25-15)12-9-20(28)26-11-5-4-8-18(26)16-7-6-10-24-14-16/h6-7,10,14,17-18,22H,4-5,8-9,11-13H2,1-3H3/t17-,18?,22-/m1/s1
• InChIKey: KLAMKPGFTHNORP-BHHNILQKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(pyridin-3-yl)piperidin-1-yl]-3-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.0^2,^4]nona-1(6),8-dien-7-yl]propan-1-one
• IUPAC Traditional name: 1-[2-(pyridin-3-yl)piperidin-1-yl]-3-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.0^2,^4]nona-1(6),8-dien-7-yl]propan-1-one

Database IDs

• PubChem SID: 164242041
• PubChem CID: 16396484

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2588365
• LogD (pH = 7.4): 2.3284266
• Log P: 2.3294046
• Molar Refractivity: 120.8508 cm^3
• Polarizability: 42.233124 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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