1-(4-methoxyphenyl)-5-(naphthalen-1-ylmethyl)-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: 185325
• Molecular Formular: C34H32N4O5
• Molecular Mass: 576.64168
• Monoisotopic Mass: 576.23727014
• SMILES: C1(C(=O)N(C(=O)NC1=O)c1ccc(cc1)OC)(Cc1c2c(ccc1)cccc2)CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1
• Canonical SMILES: COc1ccc(cc1)N1C(=O)NC(=O)C(C1=O)(CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C34H32N4O5/c1-43-27-14-12-26(13-15-27)38-32(41)34(31(40)35-33(38)42,17-24-8-4-7-23-6-2-3-9-28(23)24)21-36-18-22-16-25(20-36)29-10-5-11-30(39)37(29)19-22/h2-15,22,25H,16-21H2,1H3,(H,35,40,42)
• InChIKey: NHYNHBHHRRLDCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)-5-(naphthalen-1-ylmethyl)-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: 1-(4-methoxyphenyl)-5-(naphthalen-1-ylmethyl)-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: 164241235
• PubChem CID: 16396254

CALCULATED PROPERTIES

• Acid pKa: 7.788378
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.07376894
• LogD (pH = 7.4): 1.2170569
• Log P: 1.6877288
• Molar Refractivity: 163.0704 cm^3
• Polarizability: 63.05381 Å^3
• Polar Surface Area: 99.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds