1-benzyl-5-[(2-methoxyphenyl)methyl]-5-[[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1,3-diazinane-2,4,6-trione

C31H32N4O5 — CID 131664834

About 1-benzyl-5-[(2-methoxyphenyl)methyl]-5-[[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1,3-diazinane-2,4,6-trione

1-benzyl-5-[(2-methoxyphenyl)methyl]-5-[[(1S)-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 131664834) has the molecular formula C31H32N4O5 and a molecular weight of 540.62 g/mol. Its IUPAC name is 1-benzyl-5-[(2-methoxyphenyl)methyl]-5-[[(1S)-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: 1-benzyl-5-[(2-methoxyphenyl)methyl]-5-[[(1S)-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: 131664834
• Molecular Formula: C31H32N4O5
• Molecular Weight: 540.62 g/mol
• Exact Mass: 540.24
• IUPAC Name: 1-benzyl-5-[(2-methoxyphenyl)methyl]-5-[[(1S)-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: COc1ccccc1CC1(CN2CC3C[C@@H](C2)c2cccc(=O)n2C3)C(=O)NC(=O)N(Cc2ccccc2)C1=O
• InChI: InChI=1S/C31H32N4O5/c1-40-26-12-6-5-10-23(26)15-31(28(37)32-30(39)35(29(31)38)17-21-8-3-2-4-9-21)20-33-16-22-14-24(19-33)25-11-7-13-27(36)34(25)18-22/h2-13,22,24H,14-20H2,1H3,(H,32,37,39)/t22?,24-,31?/m0/s1
• InChIKey: HYQPARXNRKQMOW-AKFGGTECSA-N
• XLogP: 2.78
• TPSA: 100.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.62
LogP ≤ 5	2.78
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 1-benzyl-5-[(2-methoxyphenyl)methyl]-5-[[(1S)-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 1-benzyl-5-[(2-methoxyphenyl)methyl]-5-[[(1S)-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 131664834) is 1-benzyl-5-[(2-methoxyphenyl)methyl]-5-[[(1S)-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 1-benzyl-5-[(2-methoxyphenyl)methyl]-5-[[(1S)-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 1-benzyl-5-[(2-methoxyphenyl)methyl]-5-[[(1S)-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 COc1ccccc1CC1(CN2CC3C[C@@H](C2)c2cccc(=O)n2C3)C(=O)NC(=O)N(Cc2ccccc2)C1=O.

What is the InChIKey of 1-benzyl-5-[(2-methoxyphenyl)methyl]-5-[[(1S)-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 HYQPARXNRKQMOW-AKFGGTECSA-N. The full InChI is InChI=1S/C31H32N4O5/c1-40-26-12-6-5-10-23(26)15-31(28(37)32-30(39)35(29(31)38)17-21-8-3-2-4-9-21)20-33-16-22-14-24(19-33)25-11-7-13-27(36)34(25)18-22/h2-13,22,24H,14-20H2,1H3,(H,32,37,39)/t22?,24-,31?/m0/s1.

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

1-benzyl-5-[(2-methoxyphenyl)methyl]-5-[[(1S)-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 540.62 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-5-[(2-methoxyphenyl)methyl]-5-[[(1S)-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 131664834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).