3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[2-[(1S,9R)-5-nitro-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethyl]imidazolidine-2,4-dione

C26H29N5O8 — CID 155486552

About 3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[2-[(1S,9R)-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-[2-(3,4-dimethoxyphenyl)ethyl]-5-[2-[(1S,9R)-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 155486552) has the molecular formula C26H29N5O8 and a molecular weight of 539.55 g/mol. Its IUPAC name is 3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[2-[(1S,9R)-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-[2-(3,4-dimethoxyphenyl)ethyl]-5-[2-[(1S,9R)-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: 155486552
• Molecular Formula: C26H29N5O8
• Molecular Weight: 539.55 g/mol
• Exact Mass: 539.20
• IUPAC Name: 3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[2-[(1S,9R)-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(CCN2C(=O)NC(CC(=O)N3C[C@H]4C[C@@H](C3)c3ccc([N+](=O)[O-])c(=O)n3C4)C2=O)cc1OC
• InChI: InChI=1S/C26H29N5O8/c1-38-21-6-3-15(10-22(21)39-2)7-8-29-24(33)18(27-26(29)35)11-23(32)28-12-16-9-17(14-28)19-4-5-20(31(36)37)25(34)30(19)13-16/h3-6,10,16-18H,7-9,11-14H2,1-2H3,(H,27,35)/t16-,17+,18?/m1/s1
• InChIKey: UUHTVOQAQGIMHK-DVKDBIPTSA-N
• XLogP: 1.27
• TPSA: 153.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.55
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[2-(3,4-dimethoxyphenyl)ethyl]-5-[2-[(1S,9R)-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-[2-(3,4-dimethoxyphenyl)ethyl]-5-[2-[(1S,9R)-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 155486552) is 3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[2-[(1S,9R)-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-[2-(3,4-dimethoxyphenyl)ethyl]-5-[2-[(1S,9R)-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-[2-(3,4-dimethoxyphenyl)ethyl]-5-[2-[(1S,9R)-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(CCN2C(=O)NC(CC(=O)N3C[C@H]4C[C@@H](C3)c3ccc([N+](=O)[O-])c(=O)n3C4)C2=O)cc1OC.

What is the InChIKey of 3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[2-[(1S,9R)-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 UUHTVOQAQGIMHK-DVKDBIPTSA-N. The full InChI is InChI=1S/C26H29N5O8/c1-38-21-6-3-15(10-22(21)39-2)7-8-29-24(33)18(27-26(29)35)11-23(32)28-12-16-9-17(14-28)19-4-5-20(31(36)37)25(34)30(19)13-16/h3-6,10,16-18H,7-9,11-14H2,1-2H3,(H,27,35)/t16-,17+,18?/m1/s1.

What are the key properties of 3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[2-[(1S,9R)-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-[2-(3,4-dimethoxyphenyl)ethyl]-5-[2-[(1S,9R)-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 539.55 g/mol, XLogP of 1.27, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[2-[(1S,9R)-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 155486552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).