5-[(2-methoxynaphthalen-1-yl)methyl]-1,3-dimethyl-5-{[(9S)-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: 186332
• Molecular Formular: C30H32N4O5
• Molecular Mass: 528.59888
• Monoisotopic Mass: 528.23727014
• SMILES: C1(C(=O)N(C(=O)N(C1=O)C)C)(Cc1c2c(ccc1OC)cccc2)CN1CC2c3n(c(=O)ccc3)C[C@H](C2)C1
• Canonical SMILES: COc1ccc2c(c1CC1(CN3C[C@H]4CC(C3)c3n(C4)c(=O)ccc3)C(=O)N(C)C(=O)N(C1=O)C)cccc2
• InChI: InChI=1S/C30H32N4O5/c1-31-27(36)30(28(37)32(2)29(31)38,14-23-22-8-5-4-7-20(22)11-12-25(23)39-3)18-33-15-19-13-21(17-33)24-9-6-10-26(35)34(24)16-19/h4-12,19,21H,13-18H2,1-3H3
• InChIKey: UDKNBCJZDFZWCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2-methoxynaphthalen-1-yl)methyl]-1,3-dimethyl-5-{[(9S)-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-[(2-methoxynaphthalen-1-yl)methyl]-1,3-dimethyl-5-{[(9S)-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: 164242242
• PubChem CID: 16396554

CALCULATED PROPERTIES

• Polarizability: 57.163044 Å^3
• Polar Surface Area: 90.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.3738043
• LogD (pH = 7.4): -0.13870716
• Log P: 2.026488
• Molar Refractivity: 148.1895 cm^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds