ethyl 4-[hydroxy-[(2R)-2-(4-nitrophenyl)-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C26H24N4O7 — CID 41000445

About ethyl 4-[hydroxy-[(2R)-2-(4-nitrophenyl)-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

ethyl 4-[hydroxy-[(2R)-2-(4-nitrophenyl)-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 41000445) has the molecular formula C26H24N4O7 and a molecular weight of 504.50 g/mol. Its IUPAC name is ethyl 4-[hydroxy-[(2R)-2-(4-nitrophenyl)-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[hydroxy-[(2R)-2-(4-nitrophenyl)-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
• PubChem CID: 41000445
• Molecular Formula: C26H24N4O7
• Molecular Weight: 504.50 g/mol
• Exact Mass: 504.16
• IUPAC Name: ethyl 4-[hydroxy-[(2R)-2-(4-nitrophenyl)-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
• SMILES: CCOC(=O)c1[nH]c(C)c(C(O)=C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)c1C
• InChI: InChI=1S/C26H24N4O7/c1-4-37-26(34)21-14(2)19(15(3)28-21)23(31)20-22(17-7-9-18(10-8-17)30(35)36)29(25(33)24(20)32)13-16-6-5-11-27-12-16/h5-12,22,28,31H,4,13H2,1-3H3/t22-/m1/s1
• InChIKey: MJRITGQMTZSHBC-JOCHJYFZSA-N
• XLogP: 3.73
• TPSA: 155.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.50
LogP ≤ 5	3.73
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 ethyl 4-[hydroxy-[(2R)-2-(4-nitrophenyl)-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?

The IUPAC name of ethyl 4-[hydroxy-[(2R)-2-(4-nitrophenyl)-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 41000445) is ethyl 4-[hydroxy-[(2R)-2-(4-nitrophenyl)-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

What is the SMILES notation for ethyl 4-[hydroxy-[(2R)-2-(4-nitrophenyl)-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?

The canonical SMILES for ethyl 4-[hydroxy-[(2R)-2-(4-nitrophenyl)-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(C(O)=C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)c1C.

What is the InChIKey of ethyl 4-[hydroxy-[(2R)-2-(4-nitrophenyl)-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?

The InChIKey is MJRITGQMTZSHBC-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H24N4O7/c1-4-37-26(34)21-14(2)19(15(3)28-21)23(31)20-22(17-7-9-18(10-8-17)30(35)36)29(25(33)24(20)32)13-16-6-5-11-27-12-16/h5-12,22,28,31H,4,13H2,1-3H3/t22-/m1/s1.

What are the key properties of ethyl 4-[hydroxy-[(2R)-2-(4-nitrophenyl)-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?

ethyl 4-[hydroxy-[(2R)-2-(4-nitrophenyl)-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 504.50 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[hydroxy-[(2R)-2-(4-nitrophenyl)-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 41000445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).