3-[(4-methoxyphenyl)methyl]-5-[2-(5-nitro-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-2-oxoethyl]imidazolidine-2,4-dione

C24H25N5O7 — CID 171157268

About 3-[(4-methoxyphenyl)methyl]-5-[2-(5-nitro-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-2-oxoethyl]imidazolidine-2,4-dione

3-[(4-methoxyphenyl)methyl]-5-[2-(5-nitro-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-2-oxoethyl]imidazolidine-2,4-dione (PubChem CID 171157268) has the molecular formula C24H25N5O7 and a molecular weight of 495.49 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)methyl]-5-[2-(5-nitro-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-2-oxoethyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[(4-methoxyphenyl)methyl]-5-[2-(5-nitro-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-2-oxoethyl]imidazolidine-2,4-dione
• PubChem CID: 171157268
• Molecular Formula: C24H25N5O7
• Molecular Weight: 495.49 g/mol
• Exact Mass: 495.18
• IUPAC Name: 3-[(4-methoxyphenyl)methyl]-5-[2-(5-nitro-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-2-oxoethyl]imidazolidine-2,4-dione
• SMILES: COc1ccc(CN2C(=O)NC(CC(=O)N3CC4CC(C3)c3ccc([N+](=O)[O-])c(=O)n3C4)C2=O)cc1
• InChI: InChI=1S/C24H25N5O7/c1-36-17-4-2-14(3-5-17)11-28-22(31)18(25-24(28)33)9-21(30)26-10-15-8-16(13-26)19-6-7-20(29(34)35)23(32)27(19)12-15/h2-7,15-16,18H,8-13H2,1H3,(H,25,33)
• InChIKey: FGDLAZRXYRGBOX-UHFFFAOYSA-N
• XLogP: 1.22
• TPSA: 144.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.49
LogP ≤ 5	1.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenyl)methyl]-5-[2-(5-nitro-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-2-oxoethyl]imidazolidine-2,4-dione?

The IUPAC name of 3-[(4-methoxyphenyl)methyl]-5-[2-(5-nitro-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-2-oxoethyl]imidazolidine-2,4-dione (CID 171157268) is 3-[(4-methoxyphenyl)methyl]-5-[2-(5-nitro-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-2-oxoethyl]imidazolidine-2,4-dione.

What is the SMILES notation for 3-[(4-methoxyphenyl)methyl]-5-[2-(5-nitro-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-2-oxoethyl]imidazolidine-2,4-dione?

The canonical SMILES for 3-[(4-methoxyphenyl)methyl]-5-[2-(5-nitro-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-2-oxoethyl]imidazolidine-2,4-dione is COc1ccc(CN2C(=O)NC(CC(=O)N3CC4CC(C3)c3ccc([N+](=O)[O-])c(=O)n3C4)C2=O)cc1.

What is the InChIKey of 3-[(4-methoxyphenyl)methyl]-5-[2-(5-nitro-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-2-oxoethyl]imidazolidine-2,4-dione?

The InChIKey is FGDLAZRXYRGBOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O7/c1-36-17-4-2-14(3-5-17)11-28-22(31)18(25-24(28)33)9-21(30)26-10-15-8-16(13-26)19-6-7-20(29(34)35)23(32)27(19)12-15/h2-7,15-16,18H,8-13H2,1H3,(H,25,33).

What are the key properties of 3-[(4-methoxyphenyl)methyl]-5-[2-(5-nitro-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-2-oxoethyl]imidazolidine-2,4-dione?

3-[(4-methoxyphenyl)methyl]-5-[2-(5-nitro-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-2-oxoethyl]imidazolidine-2,4-dione has a molecular weight of 495.49 g/mol, XLogP of 1.22, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-methoxyphenyl)methyl]-5-[2-(5-nitro-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-2-oxoethyl]imidazolidine-2,4-dione is sourced from PubChem (CID 171157268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).