5-({4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl}methyl)-1,3-dimethyl-5-{[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl}-1,3-diazinane-2,4,6-trione

• ChemBase ID: 188907
• Molecular Formular: C34H36Cl2N4O6
• Molecular Mass: 667.57884
• Monoisotopic Mass: 666.20119025
• SMILES: C1(C(=O)N(C(=O)N(C1=O)C)C)(CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)Cc1cc(c(OCc2cc(c(cc2)Cl)Cl)cc1)OCC
• Canonical SMILES: CCOc1cc(ccc1OCc1ccc(c(c1)Cl)Cl)CC1(CN2C[C@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)C(=O)N(C)C(=O)N(C1=O)C
• InChI: InChI=1S/C34H36Cl2N4O6/c1-4-45-29-14-21(9-11-28(29)46-19-22-8-10-25(35)26(36)13-22)15-34(31(42)37(2)33(44)38(3)32(34)43)20-39-16-23-12-24(18-39)27-6-5-7-30(41)40(27)17-23/h5-11,13-14,23-24H,4,12,15-20H2,1-3H3
• InChIKey: FISMYCCFHQOSAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl}methyl)-1,3-dimethyl-5-{[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]methyl}-1,3-diazinane-2,4,6-trione
• IUPAC Traditional name: 5-({4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl}methyl)-1,3-dimethyl-5-{[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]methyl}-1,3-diazinane-2,4,6-trione

Database IDs

• PubChem SID: 164244817
• PubChem CID: 16397208

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.7755614
• LogD (pH = 7.4): 2.0351825
• Log P: 4.16871
• Molar Refractivity: 177.1733 cm^3
• Polarizability: 67.45479 Å^3
• Polar Surface Area: 99.7 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds