(1S,9S)-11-({5-[(1E)-3-(adamantan-1-yl)-3-oxoprop-1-en-1-yl]-2-methoxyphenyl}methyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 187291
• Molecular Formular: C32H38N2O3
• Molecular Mass: 498.65572
• Monoisotopic Mass: 498.28824309
• SMILES: n12c([C@@H]3CN(Cc4c(ccc(/C=C/C(=O)C56CC7CC(C5)CC(C6)C7)c4)OC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COc1ccc(cc1CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)/C=C/C(=O)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C32H38N2O3/c1-37-29-7-5-21(6-8-30(35)32-14-22-9-23(15-32)11-24(10-22)16-32)12-27(29)20-33-17-25-13-26(19-33)28-3-2-4-31(36)34(28)18-25/h2-8,12,22-26H,9-11,13-20H2,1H3/b8-6+/t22?,23?,24?,25?,26-,32?/m0/s1
• InChIKey: TZBYNGNKMRMZJP-DEGYZCOZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9S)-11-({5-[(1E)-3-(adamantan-1-yl)-3-oxoprop-1-en-1-yl]-2-methoxyphenyl}methyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9S)-11-({5-[(1E)-3-(adamantan-1-yl)-3-oxoprop-1-en-1-yl]-2-methoxyphenyl}methyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164243201
• PubChem CID: 16396785

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3132846
• LogD (pH = 7.4): 4.0756598
• Log P: 4.765584
• Molar Refractivity: 149.5964 cm^3
• Polarizability: 56.670918 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds