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

• ChemBase ID: 184087
• Molecular Formular: C28H34N4O5
• Molecular Mass: 506.59336
• Monoisotopic Mass: 506.25292021
• 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(OC(C)C)cc1
• Canonical SMILES: CC(Oc1ccc(cc1)CC1(CN2C[C@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)C(=O)N(C)C(=O)N(C1=O)C)C
• InChI: InChI=1S/C28H34N4O5/c1-18(2)37-22-10-8-19(9-11-22)13-28(25(34)29(3)27(36)30(4)26(28)35)17-31-14-20-12-21(16-31)23-6-5-7-24(33)32(23)15-20/h5-11,18,20-21H,12-17H2,1-4H3
• InChIKey: DYCDENDPVZVNHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-5-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]methyl}-5-{[4-(propan-2-yloxy)phenyl]methyl}-1,3-diazinane-2,4,6-trione
• IUPAC Traditional name: 5-[(4-isopropoxyphenyl)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: 164239997
• PubChem CID: 1778826

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.6004459
• LogD (pH = 7.4): -0.40520594
• Log P: 1.8103942
• Molar Refractivity: 140.9067 cm^3
• Polarizability: 53.372128 Å^3
• Polar Surface Area: 90.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds