(4E)-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-4-methoxyimino-1-(4-pyridin-3-ylbenzoyl)pyrrolidine-2-carboxamide

C26H25N5O6 — CID 10141901

About (4E)-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-4-methoxyimino-1-(4-pyridin-3-ylbenzoyl)pyrrolidine-2-carboxamide

(4E)-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-4-methoxyimino-1-(4-pyridin-3-ylbenzoyl)pyrrolidine-2-carboxamide (PubChem CID 10141901) has the molecular formula C26H25N5O6 and a molecular weight of 503.52 g/mol. Its IUPAC name is (4E)-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-4-methoxyimino-1-(4-pyridin-3-ylbenzoyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (4E)-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-4-methoxyimino-1-(4-pyridin-3-ylbenzoyl)pyrrolidine-2-carboxamide
• PubChem CID: 10141901
• Molecular Formula: C26H25N5O6
• Molecular Weight: 503.52 g/mol
• Exact Mass: 503.18
• IUPAC Name: (4E)-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-4-methoxyimino-1-(4-pyridin-3-ylbenzoyl)pyrrolidine-2-carboxamide
• SMILES: CO/N=C1\CC(C(=O)NCC(O)c2ccc([N+](=O)[O-])cc2)N(C(=O)c2ccc(-c3cccnc3)cc2)C1
• InChI: InChI=1S/C26H25N5O6/c1-37-29-21-13-23(25(33)28-15-24(32)18-8-10-22(11-9-18)31(35)36)30(16-21)26(34)19-6-4-17(5-7-19)20-3-2-12-27-14-20/h2-12,14,23-24,32H,13,15-16H2,1H3,(H,28,33)/b29-21+
• InChIKey: RZCZWWTYJSRSMO-XHLNEMQHSA-N
• XLogP: 2.72
• TPSA: 147.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.52
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_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 (4E)-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-4-methoxyimino-1-(4-pyridin-3-ylbenzoyl)pyrrolidine-2-carboxamide?

The IUPAC name of (4E)-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-4-methoxyimino-1-(4-pyridin-3-ylbenzoyl)pyrrolidine-2-carboxamide (CID 10141901) is (4E)-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-4-methoxyimino-1-(4-pyridin-3-ylbenzoyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (4E)-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-4-methoxyimino-1-(4-pyridin-3-ylbenzoyl)pyrrolidine-2-carboxamide?

The canonical SMILES for (4E)-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-4-methoxyimino-1-(4-pyridin-3-ylbenzoyl)pyrrolidine-2-carboxamide is CO/N=C1\CC(C(=O)NCC(O)c2ccc([N+](=O)[O-])cc2)N(C(=O)c2ccc(-c3cccnc3)cc2)C1.

What is the InChIKey of (4E)-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-4-methoxyimino-1-(4-pyridin-3-ylbenzoyl)pyrrolidine-2-carboxamide?

The InChIKey is RZCZWWTYJSRSMO-XHLNEMQHSA-N. The full InChI is InChI=1S/C26H25N5O6/c1-37-29-21-13-23(25(33)28-15-24(32)18-8-10-22(11-9-18)31(35)36)30(16-21)26(34)19-6-4-17(5-7-19)20-3-2-12-27-14-20/h2-12,14,23-24,32H,13,15-16H2,1H3,(H,28,33)/b29-21+.

What are the key properties of (4E)-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-4-methoxyimino-1-(4-pyridin-3-ylbenzoyl)pyrrolidine-2-carboxamide?

(4E)-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-4-methoxyimino-1-(4-pyridin-3-ylbenzoyl)pyrrolidine-2-carboxamide has a molecular weight of 503.52 g/mol, XLogP of 2.72, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-4-methoxyimino-1-(4-pyridin-3-ylbenzoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 10141901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).