5-(anthracen-9-ylmethyl)-1,3-dimethyl-5-{[(1R,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: 185639
• Molecular Formular: C33H32N4O4
• Molecular Mass: 548.63158
• Monoisotopic Mass: 548.24235552
• SMILES: C1(C(=O)N(C(=O)N(C1=O)C)C)(Cc1c2c(cc3c1cccc3)cccc2)CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1
• Canonical SMILES: O=C1N(C)C(=O)C(C(=O)N1C)(CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Cc1c2ccccc2cc2c1cccc2
• InChI: InChI=1S/C33H32N4O4/c1-34-30(39)33(31(40)35(2)32(34)41,16-27-25-10-5-3-8-22(25)15-23-9-4-6-11-26(23)27)20-36-17-21-14-24(19-36)28-12-7-13-29(38)37(28)18-21/h3-13,15,21,24H,14,16-20H2,1-2H3
• InChIKey: WWIQZLAKAUJEOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(anthracen-9-ylmethyl)-1,3-dimethyl-5-{[(1R,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-(anthracen-9-ylmethyl)-1,3-dimethyl-5-{[(1R,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: 164241549
• PubChem CID: 1797738

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.28383115
• LogD (pH = 7.4): 0.6468604
• Log P: 3.173636
• Molar Refractivity: 158.1765 cm^3
• Polarizability: 62.165337 Å^3
• Polar Surface Area: 81.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds