(4E)-N-(2-hydroxy-2-phenylethyl)-4-methoxyimino-1-(4-pyridin-4-ylbenzoyl)pyrrolidine-2-carboxamide

C26H26N4O4 — CID 10139308

IUPAC(4E)-N-(2-hydroxy-2-phenylethyl)-4-methoxyimino-1-(4-pyridin-4-ylbenzoyl)pyrrolidine-2-carboxamide
SMILESCO/N=C1\CC(C(=O)NCC(O)c2ccccc2)N(C(=O)c2ccc(-c3ccncc3)cc2)C1
InChIInChI=1S/C26H26N4O4/c1-34-29-22-15-23(25(32)28-16-24(31)20-5-3-2-4-6-20)30(17-22)26(33)21-9-7-18(8-10-21)19-11-13-27-14-12-19/h2-14,23-24,31H,15-17H2,1H3,(H,28,32)/b29-22+
InChIKeyUINONIOMTOPUCM-QUPMIFSKSA-N
MW458.52 g/mol
LogP2.82
Rot. Bonds7

About (4E)-N-(2-hydroxy-2-phenylethyl)-4-methoxyimino-1-(4-pyridin-4-ylbenzoyl)pyrrolidine-2-carboxamide

(4E)-N-(2-hydroxy-2-phenylethyl)-4-methoxyimino-1-(4-pyridin-4-ylbenzoyl)pyrrolidine-2-carboxamide (PubChem CID 10139308) has the molecular formula C26H26N4O4 and a molecular weight of 458.52 g/mol. Its IUPAC name is (4E)-N-(2-hydroxy-2-phenylethyl)-4-methoxyimino-1-(4-pyridin-4-ylbenzoyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(4E)-N-(2-hydroxy-2-phenylethyl)-4-methoxyimino-1-(4-pyridin-4-ylbenzoyl)pyrrolidine-2-carboxamide
PubChem CID10139308
Molecular FormulaC26H26N4O4
Molecular Weight458.52 g/mol
Exact Mass458.20
IUPAC Name(4E)-N-(2-hydroxy-2-phenylethyl)-4-methoxyimino-1-(4-pyridin-4-ylbenzoyl)pyrrolidine-2-carboxamide
SMILESCO/N=C1\CC(C(=O)NCC(O)c2ccccc2)N(C(=O)c2ccc(-c3ccncc3)cc2)C1
InChIInChI=1S/C26H26N4O4/c1-34-29-22-15-23(25(32)28-16-24(31)20-5-3-2-4-6-20)30(17-22)26(33)21-9-7-18(8-10-21)19-11-13-27-14-12-19/h2-14,23-24,31H,15-17H2,1H3,(H,28,32)/b29-22+
InChIKeyUINONIOMTOPUCM-QUPMIFSKSA-N
XLogP2.82
TPSA104.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-N-(2-hydroxy-2-phenylethyl)-4-methoxyimino-1-(4-pyridin-4-ylbenzoyl)pyrrolidine-2-carboxamide?
The IUPAC name of (4E)-N-(2-hydroxy-2-phenylethyl)-4-methoxyimino-1-(4-pyridin-4-ylbenzoyl)pyrrolidine-2-carboxamide (CID 10139308) is (4E)-N-(2-hydroxy-2-phenylethyl)-4-methoxyimino-1-(4-pyridin-4-ylbenzoyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (4E)-N-(2-hydroxy-2-phenylethyl)-4-methoxyimino-1-(4-pyridin-4-ylbenzoyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (4E)-N-(2-hydroxy-2-phenylethyl)-4-methoxyimino-1-(4-pyridin-4-ylbenzoyl)pyrrolidine-2-carboxamide is CO/N=C1\CC(C(=O)NCC(O)c2ccccc2)N(C(=O)c2ccc(-c3ccncc3)cc2)C1.
What is the InChIKey of (4E)-N-(2-hydroxy-2-phenylethyl)-4-methoxyimino-1-(4-pyridin-4-ylbenzoyl)pyrrolidine-2-carboxamide?
The InChIKey is UINONIOMTOPUCM-QUPMIFSKSA-N. The full InChI is InChI=1S/C26H26N4O4/c1-34-29-22-15-23(25(32)28-16-24(31)20-5-3-2-4-6-20)30(17-22)26(33)21-9-7-18(8-10-21)19-11-13-27-14-12-19/h2-14,23-24,31H,15-17H2,1H3,(H,28,32)/b29-22+.
What are the key properties of (4E)-N-(2-hydroxy-2-phenylethyl)-4-methoxyimino-1-(4-pyridin-4-ylbenzoyl)pyrrolidine-2-carboxamide?
(4E)-N-(2-hydroxy-2-phenylethyl)-4-methoxyimino-1-(4-pyridin-4-ylbenzoyl)pyrrolidine-2-carboxamide has a molecular weight of 458.52 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-N-(2-hydroxy-2-phenylethyl)-4-methoxyimino-1-(4-pyridin-4-ylbenzoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 10139308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).