5-[(4-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: 184706
• Molecular Formular: C27H32N4O5
• Molecular Mass: 492.56678
• Monoisotopic Mass: 492.23727014
• SMILES: C1(C(=O)N(C(=O)N(C1=O)C)C)(CN1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C2)C1)Cc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)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/C27H32N4O5/c1-4-36-21-10-8-18(9-11-21)13-27(24(33)28(2)26(35)29(3)25(27)34)17-30-14-19-12-20(16-30)22-6-5-7-23(32)31(22)15-19/h5-11,19-20H,4,12-17H2,1-3H3/t19-,20-/m0/s1
• InChIKey: PWNCOATXLAOFTP-PMACEKPBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-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-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: 164240616
• PubChem CID: 44891287

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.0172148
• LogD (pH = 7.4): -0.822753
• Log P: 1.3938192
• Molar Refractivity: 136.4879 cm^3
• Polarizability: 51.535866 Å^3
• Polar Surface Area: 90.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds