1,3-dimethyl-5-{[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl}-5-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione

• ChemBase ID: 184963
• Molecular Formular: C23H26N4O4S
• Molecular Mass: 454.54194
• Monoisotopic Mass: 454.16747633
• SMILES: C1(C(=O)N(C(=O)N(C1=O)C)C)(CN1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C2)C1)Cc1sccc1
• Canonical SMILES: O=C1N(C)C(=O)C(C(=O)N1C)(CN1C[C@@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Cc1cccs1
• InChI: InChI=1S/C23H26N4O4S/c1-24-20(29)23(10-17-5-4-8-32-17,21(30)25(2)22(24)31)14-26-11-15-9-16(13-26)18-6-3-7-19(28)27(18)12-15/h3-8,15-16H,9-14H2,1-2H3/t15-,16-/m0/s1
• InChIKey: XMTILPPLYRGQKH-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-5-{[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]methyl}-5-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione
• IUPAC Traditional name: 1,3-dimethyl-5-{[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]methyl}-5-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione

Database IDs

• PubChem SID: 164240873
• PubChem CID: 16396138

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.2521393
• LogD (pH = 7.4): -0.8975504
• Log P: 1.1075639
• Molar Refractivity: 122.32 cm^3
• Polarizability: 45.867516 Å^3
• Polar Surface Area: 81.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds