5-[(4-butoxyphenyl)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: 181893
• Molecular Formular: C29H36N4O5
• Molecular Mass: 520.61994
• Monoisotopic Mass: 520.26857027
• 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)OCCCC
• Canonical SMILES: CCCCOc1ccc(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/C29H36N4O5/c1-4-5-13-38-23-11-9-20(10-12-23)15-29(26(35)30(2)28(37)31(3)27(29)36)19-32-16-21-14-22(18-32)24-7-6-8-25(34)33(24)17-21/h6-12,21-22H,4-5,13-19H2,1-3H3
• InChIKey: VRNXGQMGKDFBPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-butoxyphenyl)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-[(4-butoxyphenyl)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: 164237803
• PubChem CID: 16395312

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.0501069
• LogD (pH = 7.4): 0.1444228
• Log P: 2.3609102
• Molar Refractivity: 145.6129 cm^3
• Polarizability: 55.209305 Å^3
• Polar Surface Area: 90.47 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds