(1S,9S)-11-[(2-methoxy-5-{[(2E)-1-oxo-1,2,3,4-tetrahydronaphthalen-2-ylidene]methyl}phenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 186880
• Molecular Formular: C30H30N2O3
• Molecular Mass: 466.5708
• Monoisotopic Mass: 466.22564283
• SMILES: n12c([C@@H]3CN(Cc4cc(/C=C\5/C(=O)c6c(CC5)cccc6)ccc4OC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COc1ccc(cc1CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)/C=C/1\CCc2c(C1=O)cccc2
• InChI: InChI=1S/C30H30N2O3/c1-35-28-12-9-20(13-23-11-10-22-5-2-3-6-26(22)30(23)34)14-25(28)19-31-16-21-15-24(18-31)27-7-4-8-29(33)32(27)17-21/h2-9,12-14,21,24H,10-11,15-19H2,1H3/b23-13+/t21?,24-/m0/s1
• InChIKey: JSUSZJJLUIBMTH-GGZKWPCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9S)-11-[(2-methoxy-5-{[(2E)-1-oxo-1,2,3,4-tetrahydronaphthalen-2-ylidene]methyl}phenyl)methyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9S)-11-[(2-methoxy-5-{[(2E)-1-oxo-3,4-dihydronaphthalen-2-ylidene]methyl}phenyl)methyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164242790
• PubChem CID: 1756926

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5845854
• LogD (pH = 7.4): 3.3463862
• Log P: 4.0323215
• Molar Refractivity: 141.7139 cm^3
• Polarizability: 52.896786 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds