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

C27H26N4O4S — CID 28637212

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

(5R)-5-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1-phenyl-5-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 28637212) has the molecular formula C27H26N4O4S and a molecular weight of 502.60 g/mol. Its IUPAC name is (5R)-5-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1-phenyl-5-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5R)-5-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1-phenyl-5-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione
• PubChem CID: 28637212
• Molecular Formula: C27H26N4O4S
• Molecular Weight: 502.60 g/mol
• Exact Mass: 502.17
• IUPAC Name: (5R)-5-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1-phenyl-5-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione
• SMILES: O=C1NC(=O)[C@@](Cc2cccs2)(CN2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)C(=O)N1c1ccccc1
• InChI: InChI=1S/C27H26N4O4S/c32-23-10-4-9-22-19-12-18(15-30(22)23)14-29(16-19)17-27(13-21-8-5-11-36-21)24(33)28-26(35)31(25(27)34)20-6-2-1-3-7-20/h1-11,18-19H,12-17H2,(H,28,33,35)/t18-,19+,27-/m1/s1
• InChIKey: IXSOGNQHHMUEMT-VXLXPWSCSA-N
• XLogP: 2.84
• TPSA: 91.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.60
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1-phenyl-5-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5R)-5-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1-phenyl-5-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione (CID 28637212) is (5R)-5-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1-phenyl-5-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for (5R)-5-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1-phenyl-5-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione?

The canonical SMILES for (5R)-5-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1-phenyl-5-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione is O=C1NC(=O)[C@@](Cc2cccs2)(CN2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)C(=O)N1c1ccccc1.

What is the InChIKey of (5R)-5-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1-phenyl-5-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione?

The InChIKey is IXSOGNQHHMUEMT-VXLXPWSCSA-N. The full InChI is InChI=1S/C27H26N4O4S/c32-23-10-4-9-22-19-12-18(15-30(22)23)14-29(16-19)17-27(13-21-8-5-11-36-21)24(33)28-26(35)31(25(27)34)20-6-2-1-3-7-20/h1-11,18-19H,12-17H2,(H,28,33,35)/t18-,19+,27-/m1/s1.

What are the key properties of (5R)-5-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1-phenyl-5-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione?

(5R)-5-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1-phenyl-5-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 502.60 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1-phenyl-5-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 28637212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).