5-[(2-methoxyphenyl)methyl]-1,3-dimethyl-5-{[(1S,9R)-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: 183785
• Molecular Formular: C26H30N4O5
• Molecular Mass: 478.5402
• Monoisotopic Mass: 478.22162008
• SMILES: C1(C(=O)N(C(=O)N(C1=O)C)C)(Cc1c(OC)cccc1)CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1
• Canonical SMILES: COc1ccccc1CC1(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/C26H30N4O5/c1-27-23(32)26(24(33)28(2)25(27)34,12-18-7-4-5-9-21(18)35-3)16-29-13-17-11-19(15-29)20-8-6-10-22(31)30(20)14-17/h4-10,17,19H,11-16H2,1-3H3
• InChIKey: UFJWNEVJHFOPFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2-methoxyphenyl)methyl]-1,3-dimethyl-5-{[(1S,9R)-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-[(2-methoxyphenyl)methyl]-1,3-dimethyl-5-{[(1S,9R)-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: 164239695
• PubChem CID: 1771085

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.3322606
• LogD (pH = 7.4): -1.0020194
• Log P: 1.0370113
• Molar Refractivity: 131.7393 cm^3
• Polarizability: 49.70042 Å^3
• Polar Surface Area: 90.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds