5-[(1-benzyl-1H-indol-3-yl)methyl]-1,3-dimethyl-5-({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: 188845
• Molecular Formular: C34H35N5O4
• Molecular Mass: 577.6728
• Monoisotopic Mass: 577.26890463
• SMILES: C1(C(=O)N(C(=O)N(C1=O)C)C)(Cc1cn(c2c1cccc2)Cc1ccccc1)CN1CC2c3n(c(=O)ccc3)CC(C2)C1
• Canonical SMILES: O=C1N(C)C(=O)C(C(=O)N1C)(CN1CC2CC(C1)c1n(C2)c(=O)ccc1)Cc1cn(c2c1cccc2)Cc1ccccc1
• InChI: InChI=1S/C34H35N5O4/c1-35-31(41)34(32(42)36(2)33(35)43,22-37-17-24-15-25(20-37)28-13-8-14-30(40)39(28)19-24)16-26-21-38(18-23-9-4-3-5-10-23)29-12-7-6-11-27(26)29/h3-14,21,24-25H,15-20,22H2,1-2H3
• InChIKey: RUSKPGPMAGLNKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1-benzyl-1H-indol-3-yl)methyl]-1,3-dimethyl-5-({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-benzylindol-3-yl)methyl]-1,3-dimethyl-5-({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: 164244755
• PubChem CID: 3841974

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.19308065
• LogD (pH = 7.4): 0.89053535
• Log P: 3.2415936
• Molar Refractivity: 165.8719 cm^3
• Polarizability: 63.70115 Å^3
• Polar Surface Area: 86.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds