(5R)-1-benzyl-5-[(2,4-dimethoxyphenyl)methyl]-5-[[(1S,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

C32H34N4O6 — CID 162989614

About (5R)-1-benzyl-5-[(2,4-dimethoxyphenyl)methyl]-5-[[(1S,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

(5R)-1-benzyl-5-[(2,4-dimethoxyphenyl)methyl]-5-[[(1S,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 (PubChem CID 162989614) has the molecular formula C32H34N4O6 and a molecular weight of 570.65 g/mol. Its IUPAC name is (5R)-1-benzyl-5-[(2,4-dimethoxyphenyl)methyl]-5-[[(1S,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.

Molecular Properties

• Compound Name: (5R)-1-benzyl-5-[(2,4-dimethoxyphenyl)methyl]-5-[[(1S,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
• PubChem CID: 162989614
• Molecular Formula: C32H34N4O6
• Molecular Weight: 570.65 g/mol
• Exact Mass: 570.25
• IUPAC Name: (5R)-1-benzyl-5-[(2,4-dimethoxyphenyl)methyl]-5-[[(1S,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
• SMILES: COc1ccc(C[C@@]2(CN3C[C@@H]4C[C@@H](C3)c3cccc(=O)n3C4)C(=O)NC(=O)N(Cc3ccccc3)C2=O)c(OC)c1
• InChI: InChI=1S/C32H34N4O6/c1-41-25-12-11-23(27(14-25)42-2)15-32(29(38)33-31(40)36(30(32)39)17-21-7-4-3-5-8-21)20-34-16-22-13-24(19-34)26-9-6-10-28(37)35(26)18-22/h3-12,14,22,24H,13,15-20H2,1-2H3,(H,33,38,40)/t22-,24-,32+/m0/s1
• InChIKey: RZPXMDBIENOALU-NOWWKEDKSA-N
• XLogP: 2.79
• TPSA: 110.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.65
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R)-1-benzyl-5-[(2,4-dimethoxyphenyl)methyl]-5-[[(1S,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?

The IUPAC name of (5R)-1-benzyl-5-[(2,4-dimethoxyphenyl)methyl]-5-[[(1S,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 (CID 162989614) is (5R)-1-benzyl-5-[(2,4-dimethoxyphenyl)methyl]-5-[[(1S,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.

What is the SMILES notation for (5R)-1-benzyl-5-[(2,4-dimethoxyphenyl)methyl]-5-[[(1S,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?

The canonical SMILES for (5R)-1-benzyl-5-[(2,4-dimethoxyphenyl)methyl]-5-[[(1S,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 is COc1ccc(C[C@@]2(CN3C[C@@H]4C[C@@H](C3)c3cccc(=O)n3C4)C(=O)NC(=O)N(Cc3ccccc3)C2=O)c(OC)c1.

What is the InChIKey of (5R)-1-benzyl-5-[(2,4-dimethoxyphenyl)methyl]-5-[[(1S,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?

The InChIKey is RZPXMDBIENOALU-NOWWKEDKSA-N. The full InChI is InChI=1S/C32H34N4O6/c1-41-25-12-11-23(27(14-25)42-2)15-32(29(38)33-31(40)36(30(32)39)17-21-7-4-3-5-8-21)20-34-16-22-13-24(19-34)26-9-6-10-28(37)35(26)18-22/h3-12,14,22,24H,13,15-20H2,1-2H3,(H,33,38,40)/t22-,24-,32+/m0/s1.

What are the key properties of (5R)-1-benzyl-5-[(2,4-dimethoxyphenyl)methyl]-5-[[(1S,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?

(5R)-1-benzyl-5-[(2,4-dimethoxyphenyl)methyl]-5-[[(1S,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 has a molecular weight of 570.65 g/mol, XLogP of 2.79, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-1-benzyl-5-[(2,4-dimethoxyphenyl)methyl]-5-[[(1S,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 is sourced from PubChem (CID 162989614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).