4-chloro-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]-N-(2-morpholin-4-ylethyl)-3-nitrobenzamide

C26H29ClN4O6 — CID 23860640

About 4-chloro-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]-N-(2-morpholin-4-ylethyl)-3-nitrobenzamide

4-chloro-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]-N-(2-morpholin-4-ylethyl)-3-nitrobenzamide (PubChem CID 23860640) has the molecular formula C26H29ClN4O6 and a molecular weight of 528.99 g/mol. Its IUPAC name is 4-chloro-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]-N-(2-morpholin-4-ylethyl)-3-nitrobenzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]-N-(2-morpholin-4-ylethyl)-3-nitrobenzamide
• PubChem CID: 23860640
• Molecular Formula: C26H29ClN4O6
• Molecular Weight: 528.99 g/mol
• Exact Mass: 528.18
• IUPAC Name: 4-chloro-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]-N-(2-morpholin-4-ylethyl)-3-nitrobenzamide
• SMILES: CC(C)c1ccc(N2C(=O)CC(N(CCN3CCOCC3)C(=O)c3ccc(Cl)c([N+](=O)[O-])c3)C2=O)cc1
• InChI: InChI=1S/C26H29ClN4O6/c1-17(2)18-3-6-20(7-4-18)30-24(32)16-23(26(30)34)29(10-9-28-11-13-37-14-12-28)25(33)19-5-8-21(27)22(15-19)31(35)36/h3-8,15,17,23H,9-14,16H2,1-2H3
• InChIKey: BNVMPILIYRLSMK-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 113.30 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.99
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]-N-(2-morpholin-4-ylethyl)-3-nitrobenzamide?

The IUPAC name of 4-chloro-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]-N-(2-morpholin-4-ylethyl)-3-nitrobenzamide (CID 23860640) is 4-chloro-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]-N-(2-morpholin-4-ylethyl)-3-nitrobenzamide.

What is the SMILES notation for 4-chloro-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]-N-(2-morpholin-4-ylethyl)-3-nitrobenzamide?

The canonical SMILES for 4-chloro-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]-N-(2-morpholin-4-ylethyl)-3-nitrobenzamide is CC(C)c1ccc(N2C(=O)CC(N(CCN3CCOCC3)C(=O)c3ccc(Cl)c([N+](=O)[O-])c3)C2=O)cc1.

What is the InChIKey of 4-chloro-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]-N-(2-morpholin-4-ylethyl)-3-nitrobenzamide?

The InChIKey is BNVMPILIYRLSMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O6/c1-17(2)18-3-6-20(7-4-18)30-24(32)16-23(26(30)34)29(10-9-28-11-13-37-14-12-28)25(33)19-5-8-21(27)22(15-19)31(35)36/h3-8,15,17,23H,9-14,16H2,1-2H3.

What are the key properties of 4-chloro-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]-N-(2-morpholin-4-ylethyl)-3-nitrobenzamide?

4-chloro-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]-N-(2-morpholin-4-ylethyl)-3-nitrobenzamide has a molecular weight of 528.99 g/mol, XLogP of 3.48, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]-N-(2-morpholin-4-ylethyl)-3-nitrobenzamide is sourced from PubChem (CID 23860640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).