5-(1,2-dihydroacenaphthylen-5-ylmethyl)-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: 186634
• Molecular Formular: C31H32N4O4
• Molecular Mass: 524.61018
• Monoisotopic Mass: 524.24235552
• SMILES: C1(C(=O)N(C(=O)N(C1=O)C)C)(Cc1c2c3c(cc1)CCc3ccc2)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)Cc1ccc2c3c1cccc3CC2
• InChI: InChI=1S/C31H32N4O4/c1-32-28(37)31(29(38)33(2)30(32)39,14-22-12-11-21-10-9-20-5-3-6-24(22)27(20)21)18-34-15-19-13-23(17-34)25-7-4-8-26(36)35(25)16-19/h3-8,11-12,19,23H,9-10,13-18H2,1-2H3
• InChIKey: TUJWZBDBYMMKKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1,2-dihydroacenaphthylen-5-ylmethyl)-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-(1,2-dihydroacenaphthylen-5-ylmethyl)-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: 164242544
• PubChem CID: 1801757

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.6961378
• LogD (pH = 7.4): 0.33596477
• Log P: 2.747276
• Molar Refractivity: 150.0065 cm^3
• Polarizability: 57.44064 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