1-[4-(3-cyano-2-methylphenyl)benzoyl]-N-(2-hydroxy-2-phenylethyl)-4-methoxyiminopyrrolidine-2-carboxamide

C29H28N4O4 — CID 178063729

IUPAC1-[4-(3-cyano-2-methylphenyl)benzoyl]-N-(2-hydroxy-2-phenylethyl)-4-methoxyiminopyrrolidine-2-carboxamide
SMILESCON=C1CC(C(=O)NCC(O)c2ccccc2)N(C(=O)c2ccc(-c3cccc(C#N)c3C)cc2)C1
InChIInChI=1S/C29H28N4O4/c1-19-23(16-30)9-6-10-25(19)20-11-13-22(14-12-20)29(36)33-18-24(32-37-2)15-26(33)28(35)31-17-27(34)21-7-4-3-5-8-21/h3-14,26-27,34H,15,17-18H2,1-2H3,(H,31,35)
InChIKeyBXJNMTGGSIZXSA-UHFFFAOYSA-N
MW496.57 g/mol
LogP3.60
Rot. Bonds7

About 1-[4-(3-cyano-2-methylphenyl)benzoyl]-N-(2-hydroxy-2-phenylethyl)-4-methoxyiminopyrrolidine-2-carboxamide

1-[4-(3-cyano-2-methylphenyl)benzoyl]-N-(2-hydroxy-2-phenylethyl)-4-methoxyiminopyrrolidine-2-carboxamide (PubChem CID 178063729) has the molecular formula C29H28N4O4 and a molecular weight of 496.57 g/mol. Its IUPAC name is 1-[4-(3-cyano-2-methylphenyl)benzoyl]-N-(2-hydroxy-2-phenylethyl)-4-methoxyiminopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[4-(3-cyano-2-methylphenyl)benzoyl]-N-(2-hydroxy-2-phenylethyl)-4-methoxyiminopyrrolidine-2-carboxamide
PubChem CID178063729
Molecular FormulaC29H28N4O4
Molecular Weight496.57 g/mol
Exact Mass496.21
IUPAC Name1-[4-(3-cyano-2-methylphenyl)benzoyl]-N-(2-hydroxy-2-phenylethyl)-4-methoxyiminopyrrolidine-2-carboxamide
SMILESCON=C1CC(C(=O)NCC(O)c2ccccc2)N(C(=O)c2ccc(-c3cccc(C#N)c3C)cc2)C1
InChIInChI=1S/C29H28N4O4/c1-19-23(16-30)9-6-10-25(19)20-11-13-22(14-12-20)29(36)33-18-24(32-37-2)15-26(33)28(35)31-17-27(34)21-7-4-3-5-8-21/h3-14,26-27,34H,15,17-18H2,1-2H3,(H,31,35)
InChIKeyBXJNMTGGSIZXSA-UHFFFAOYSA-N
XLogP3.60
TPSA115.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 53.60
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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Related Compounds

N-[(2S)-2-hydroxy-2-phenylethyl]-4-methoxyimino-1-[4-(2-methylphenyl)benzoyl]pyrrolidine-2-carboxamide
CID 87886728
(2S)-N-[(2R)-2-hydroxy-2-phenylethyl]-4-methoxyimino-1-[4-(2-methylphenyl)benzoyl]pyrrolidine-2-carboxamide
CID 131725575
(4E)-N-(2-hydroxy-2-phenylethyl)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide
CID 10161505
(4E)-N-(2-hydroxy-2-phenylethyl)-4-methoxyimino-1-(4-pyridin-4-ylbenzoyl)pyrrolidine-2-carboxamide
CID 10139308
2-[(2S)-1-[4-(2-cyanophenyl)benzoyl]-4-methoxyiminopyrrolidin-2-yl]-N-(2-hydroxy-2-phenylethyl)acetamide
CID 139969879
(2S,4Z)-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-4-methoxyimino-1-[4-(2-methoxyphenyl)benzoyl]pyrrolidine-2-carboxamide
CID 10164145
(2S,4Z)-N-[(2S)-2-hydroxy-2-phenylethyl]-4-methoxyimino-1-(4-pyridin-2-ylbenzoyl)pyrrolidine-2-carboxamide
CID 87753023
(2S)-N-(2-hydroxy-3-phenoxypropyl)-4-methoxyimino-1-[4-(2-methylphenyl)benzoyl]pyrrolidine-2-carboxamide
CID 131726406
(4E)-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-4-methoxyimino-1-(4-pyridin-3-ylbenzoyl)pyrrolidine-2-carboxamide
CID 10141901
(2S)-N-[(2S)-2-hydroxy-2-phenylethyl]-4-methoxyimino-1-[2-[2-(trifluoromethyl)phenyl]benzoyl]pyrrolidine-2-carboxamide
CID 131725670
N-[(2R)-2-hydroxy-2-phenylethyl]-3-[(2R,4E)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]propanamide
CID 87667337
(2S)-N-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide
CID 131726386

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-cyano-2-methylphenyl)benzoyl]-N-(2-hydroxy-2-phenylethyl)-4-methoxyiminopyrrolidine-2-carboxamide?
The IUPAC name of 1-[4-(3-cyano-2-methylphenyl)benzoyl]-N-(2-hydroxy-2-phenylethyl)-4-methoxyiminopyrrolidine-2-carboxamide (CID 178063729) is 1-[4-(3-cyano-2-methylphenyl)benzoyl]-N-(2-hydroxy-2-phenylethyl)-4-methoxyiminopyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[4-(3-cyano-2-methylphenyl)benzoyl]-N-(2-hydroxy-2-phenylethyl)-4-methoxyiminopyrrolidine-2-carboxamide?
The canonical SMILES for 1-[4-(3-cyano-2-methylphenyl)benzoyl]-N-(2-hydroxy-2-phenylethyl)-4-methoxyiminopyrrolidine-2-carboxamide is CON=C1CC(C(=O)NCC(O)c2ccccc2)N(C(=O)c2ccc(-c3cccc(C#N)c3C)cc2)C1.
What is the InChIKey of 1-[4-(3-cyano-2-methylphenyl)benzoyl]-N-(2-hydroxy-2-phenylethyl)-4-methoxyiminopyrrolidine-2-carboxamide?
The InChIKey is BXJNMTGGSIZXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O4/c1-19-23(16-30)9-6-10-25(19)20-11-13-22(14-12-20)29(36)33-18-24(32-37-2)15-26(33)28(35)31-17-27(34)21-7-4-3-5-8-21/h3-14,26-27,34H,15,17-18H2,1-2H3,(H,31,35).
What are the key properties of 1-[4-(3-cyano-2-methylphenyl)benzoyl]-N-(2-hydroxy-2-phenylethyl)-4-methoxyiminopyrrolidine-2-carboxamide?
1-[4-(3-cyano-2-methylphenyl)benzoyl]-N-(2-hydroxy-2-phenylethyl)-4-methoxyiminopyrrolidine-2-carboxamide has a molecular weight of 496.57 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-cyano-2-methylphenyl)benzoyl]-N-(2-hydroxy-2-phenylethyl)-4-methoxyiminopyrrolidine-2-carboxamide is sourced from PubChem (CID 178063729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).