13,14-dimethoxy-4,4-dimethyl-8-[4-(propan-2-yl)phenyl]-1-azatetracyclo[8.8.0.02,7.011,16]octadeca-2(7),9,11,13,15-pentaen-6-one

• ChemBase ID: 214949
• Molecular Formular: C30H35NO3
• Molecular Mass: 457.6038
• Monoisotopic Mass: 457.26169399
• SMILES: N12C(=CC(C3=C1CC(CC3=O)(C)C)c1ccc(cc1)C(C)C)c1c(cc(c(c1)OC)OC)CC2
• Canonical SMILES: COc1cc2c(cc1OC)CCN1C2=CC(c2ccc(cc2)C(C)C)C2=C1CC(CC2=O)(C)C
• InChI: InChI=1S/C30H35NO3/c1-18(2)19-7-9-20(10-8-19)23-14-24-22-15-28(34-6)27(33-5)13-21(22)11-12-31(24)25-16-30(3,4)17-26(32)29(23)25/h7-10,13-15,18,23H,11-12,16-17H2,1-6H3
• InChIKey: CAIKSEUMFQRVOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13,14-dimethoxy-4,4-dimethyl-8-[4-(propan-2-yl)phenyl]-1-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-2(7),9,11,13,15-pentaen-6-one
• IUPAC Traditional name: 8-(4-isopropylphenyl)-13,14-dimethoxy-4,4-dimethyl-1-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-2(7),9,11,13,15-pentaen-6-one

Database IDs

• PubChem SID: 164270859
• PubChem CID: 16405609

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.5703998
• LogD (pH = 7.4): 5.632868
• Log P: 5.633725
• Molar Refractivity: 140.2106 cm^3
• Polarizability: 52.89227 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds