methyl 4-[[1-[3-(diethylamino)propyl]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C26H32N4O7 — CID 3296035

About methyl 4-[[1-[3-(diethylamino)propyl]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

methyl 4-[[1-[3-(diethylamino)propyl]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 3296035) has the molecular formula C26H32N4O7 and a molecular weight of 512.56 g/mol. Its IUPAC name is methyl 4-[[1-[3-(diethylamino)propyl]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[[1-[3-(diethylamino)propyl]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
• PubChem CID: 3296035
• Molecular Formula: C26H32N4O7
• Molecular Weight: 512.56 g/mol
• Exact Mass: 512.23
• IUPAC Name: methyl 4-[[1-[3-(diethylamino)propyl]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
• SMILES: CCN(CC)CCCN1C(=O)C(=O)C(=C(O)c2c(C)[nH]c(C(=O)OC)c2C)C1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C26H32N4O7/c1-6-28(7-2)12-9-13-29-22(17-10-8-11-18(14-17)30(35)36)20(24(32)25(29)33)23(31)19-15(3)21(26(34)37-5)27-16(19)4/h8,10-11,14,22,27,31H,6-7,9,12-13H2,1-5H3
• InChIKey: RUOOWTSILGPJSR-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 146.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.56
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 methyl 4-[[1-[3-(diethylamino)propyl]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?

The IUPAC name of methyl 4-[[1-[3-(diethylamino)propyl]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 3296035) is methyl 4-[[1-[3-(diethylamino)propyl]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

What is the SMILES notation for methyl 4-[[1-[3-(diethylamino)propyl]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?

The canonical SMILES for methyl 4-[[1-[3-(diethylamino)propyl]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCN(CC)CCCN1C(=O)C(=O)C(=C(O)c2c(C)[nH]c(C(=O)OC)c2C)C1c1cccc([N+](=O)[O-])c1.

What is the InChIKey of methyl 4-[[1-[3-(diethylamino)propyl]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?

The InChIKey is RUOOWTSILGPJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O7/c1-6-28(7-2)12-9-13-29-22(17-10-8-11-18(14-17)30(35)36)20(24(32)25(29)33)23(31)19-15(3)21(26(34)37-5)27-16(19)4/h8,10-11,14,22,27,31H,6-7,9,12-13H2,1-5H3.

What are the key properties of methyl 4-[[1-[3-(diethylamino)propyl]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?

methyl 4-[[1-[3-(diethylamino)propyl]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 512.56 g/mol, XLogP of 3.48, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[1-[3-(diethylamino)propyl]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 3296035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).