(8S)-4,4-dimethyl-8-(pyridin-3-yl)-9-azatetracyclo[8.8.0.02,7.013,18]octadeca-1(18),2(7),10,12,14,16-hexaen-6-one

• ChemBase ID: 181102
• Molecular Formular: C24H22N2O
• Molecular Mass: 354.44428
• Monoisotopic Mass: 354.17321333
• SMILES: C12=C(c3c(N[C@H]1c1cnccc1)ccc1c3cccc1)CC(CC2=O)(C)C
• Canonical SMILES: O=C1CC(C)(C)CC2=C1[C@@H](Nc1c2c2ccccc2cc1)c1cccnc1
• InChI: InChI=1S/C24H22N2O/c1-24(2)12-18-21-17-8-4-3-6-15(17)9-10-19(21)26-23(22(18)20(27)13-24)16-7-5-11-25-14-16/h3-11,14,23,26H,12-13H2,1-2H3/t23-/m0/s1
• InChIKey: RUPSCDQINUIPCI-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-4,4-dimethyl-8-(pyridin-3-yl)-9-azatetracyclo[8.8.0.0^2,^7.0^1^3,^1^8]octadeca-1(18),2(7),10,12,14,16-hexaen-6-one
• IUPAC Traditional name: (8S)-4,4-dimethyl-8-(pyridin-3-yl)-9-azatetracyclo[8.8.0.0^2,^7.0^1^3,^1^8]octadeca-1(18),2(7),10,12,14,16-hexaen-6-one

Database IDs

• PubChem SID: 164237012
• PubChem CID: 1067791

CALCULATED PROPERTIES

• Acid pKa: 16.125473
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.1868873
• LogD (pH = 7.4): 4.2502747
• Log P: 4.2511616
• Molar Refractivity: 109.3818 cm^3
• Polarizability: 42.76623 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds