4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[2-[5-(hydroxymethyl)-2-[(4-nitrophenyl)methoxy]anilino]-2-oxoethyl]cyclohexane-1-carboxamide

C28H30N4O8 — CID 146438146

About 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[2-[5-(hydroxymethyl)-2-[(4-nitrophenyl)methoxy]anilino]-2-oxoethyl]cyclohexane-1-carboxamide

4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[2-[5-(hydroxymethyl)-2-[(4-nitrophenyl)methoxy]anilino]-2-oxoethyl]cyclohexane-1-carboxamide (PubChem CID 146438146) has the molecular formula C28H30N4O8 and a molecular weight of 550.57 g/mol. Its IUPAC name is 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[2-[5-(hydroxymethyl)-2-[(4-nitrophenyl)methoxy]anilino]-2-oxoethyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[2-[5-(hydroxymethyl)-2-[(4-nitrophenyl)methoxy]anilino]-2-oxoethyl]cyclohexane-1-carboxamide
• PubChem CID: 146438146
• Molecular Formula: C28H30N4O8
• Molecular Weight: 550.57 g/mol
• Exact Mass: 550.21
• IUPAC Name: 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[2-[5-(hydroxymethyl)-2-[(4-nitrophenyl)methoxy]anilino]-2-oxoethyl]cyclohexane-1-carboxamide
• SMILES: O=C(CNC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1)Nc1cc(CO)ccc1OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C28H30N4O8/c33-16-20-5-10-24(40-17-19-3-8-22(9-4-19)32(38)39)23(13-20)30-25(34)14-29-28(37)21-6-1-18(2-7-21)15-31-26(35)11-12-27(31)36/h3-5,8-13,18,21,33H,1-2,6-7,14-17H2,(H,29,37)(H,30,34)
• InChIKey: IPFDCJYIKFAMQS-UHFFFAOYSA-N
• XLogP: 2.45
• TPSA: 168.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.57
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-[(2,5-dioxopyrrol-1-yl)methyl]-N-[2-[5-(hydroxymethyl)-2-[(4-nitrophenyl)methoxy]anilino]-2-oxoethyl]cyclohexane-1-carboxamide?

The IUPAC name of 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[2-[5-(hydroxymethyl)-2-[(4-nitrophenyl)methoxy]anilino]-2-oxoethyl]cyclohexane-1-carboxamide (CID 146438146) is 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[2-[5-(hydroxymethyl)-2-[(4-nitrophenyl)methoxy]anilino]-2-oxoethyl]cyclohexane-1-carboxamide.

What is the SMILES notation for 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[2-[5-(hydroxymethyl)-2-[(4-nitrophenyl)methoxy]anilino]-2-oxoethyl]cyclohexane-1-carboxamide?

The canonical SMILES for 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[2-[5-(hydroxymethyl)-2-[(4-nitrophenyl)methoxy]anilino]-2-oxoethyl]cyclohexane-1-carboxamide is O=C(CNC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1)Nc1cc(CO)ccc1OCc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[2-[5-(hydroxymethyl)-2-[(4-nitrophenyl)methoxy]anilino]-2-oxoethyl]cyclohexane-1-carboxamide?

The InChIKey is IPFDCJYIKFAMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O8/c33-16-20-5-10-24(40-17-19-3-8-22(9-4-19)32(38)39)23(13-20)30-25(34)14-29-28(37)21-6-1-18(2-7-21)15-31-26(35)11-12-27(31)36/h3-5,8-13,18,21,33H,1-2,6-7,14-17H2,(H,29,37)(H,30,34).

What are the key properties of 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[2-[5-(hydroxymethyl)-2-[(4-nitrophenyl)methoxy]anilino]-2-oxoethyl]cyclohexane-1-carboxamide?

4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[2-[5-(hydroxymethyl)-2-[(4-nitrophenyl)methoxy]anilino]-2-oxoethyl]cyclohexane-1-carboxamide has a molecular weight of 550.57 g/mol, XLogP of 2.45, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[2-[5-(hydroxymethyl)-2-[(4-nitrophenyl)methoxy]anilino]-2-oxoethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 146438146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).