5-[(E)-N-hydroxy-C-[2-(2-methylphenyl)-2-[4-(morpholine-4-carbonyl)phenyl]ethyl]carbonimidoyl]-1-methylpyridin-2-one

C27H29N3O4 — CID 58043529

IUPAC5-[(E)-N-hydroxy-C-[2-(2-methylphenyl)-2-[4-(morpholine-4-carbonyl)phenyl]ethyl]carbonimidoyl]-1-methylpyridin-2-one
SMILESCc1ccccc1C(C/C(=N\O)c1ccc(=O)n(C)c1)c1ccc(C(=O)N2CCOCC2)cc1
InChIInChI=1S/C27H29N3O4/c1-19-5-3-4-6-23(19)24(17-25(28-33)22-11-12-26(31)29(2)18-22)20-7-9-21(10-8-20)27(32)30-13-15-34-16-14-30/h3-12,18,24,33H,13-17H2,1-2H3/b28-25+
InChIKeyMAFWHZPAGYAIAJ-AZPGRJICSA-N
MW459.55 g/mol
LogP3.57
Rot. Bonds6

About 5-[(E)-N-hydroxy-C-[2-(2-methylphenyl)-2-[4-(morpholine-4-carbonyl)phenyl]ethyl]carbonimidoyl]-1-methylpyridin-2-one

5-[(E)-N-hydroxy-C-[2-(2-methylphenyl)-2-[4-(morpholine-4-carbonyl)phenyl]ethyl]carbonimidoyl]-1-methylpyridin-2-one (PubChem CID 58043529) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is 5-[(E)-N-hydroxy-C-[2-(2-methylphenyl)-2-[4-(morpholine-4-carbonyl)phenyl]ethyl]carbonimidoyl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-[(E)-N-hydroxy-C-[2-(2-methylphenyl)-2-[4-(morpholine-4-carbonyl)phenyl]ethyl]carbonimidoyl]-1-methylpyridin-2-one
PubChem CID58043529
Molecular FormulaC27H29N3O4
Molecular Weight459.55 g/mol
Exact Mass459.22
IUPAC Name5-[(E)-N-hydroxy-C-[2-(2-methylphenyl)-2-[4-(morpholine-4-carbonyl)phenyl]ethyl]carbonimidoyl]-1-methylpyridin-2-one
SMILESCc1ccccc1C(C/C(=N\O)c1ccc(=O)n(C)c1)c1ccc(C(=O)N2CCOCC2)cc1
InChIInChI=1S/C27H29N3O4/c1-19-5-3-4-6-23(19)24(17-25(28-33)22-11-12-26(31)29(2)18-22)20-7-9-21(10-8-20)27(32)30-13-15-34-16-14-30/h3-12,18,24,33H,13-17H2,1-2H3/b28-25+
InChIKeyMAFWHZPAGYAIAJ-AZPGRJICSA-N
XLogP3.57
TPSA84.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[4-[(3Z)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)propyl]phenyl]benzoic acid
CID 86661019
5-[(Z)-N-hydroxy-C-[(2S)-2-(2-methylphenyl)-2-(4-methylsulfonylphenyl)ethyl]carbonimidoyl]-1-methylpyridin-2-one
CID 86661222
5-[C-[2-(4-chloro-2-fluorophenyl)-2-[3-(morpholine-4-carbonyl)phenyl]ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one
CID 76671633
5-[(Z)-C-[2-(4-chloro-2-fluorophenyl)-2-[3-(morpholine-4-carbonyl)phenyl]ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one
CID 86661134
5-[(Z)-N-hydroxy-C-[2-(2-methylphenyl)-2-[4-(1-methylsulfonylpiperidin-4-yl)phenyl]ethyl]carbonimidoyl]-1-methylpyridin-2-one
CID 87097955
5-[(Z)-N-hydroxy-C-[2-(2-methylphenyl)-2-[4-(2H-tetrazol-5-yl)phenyl]ethyl]carbonimidoyl]-1-methylpyridin-2-one
CID 87097737
5-[(E)-C-[2-(4-bromophenyl)-2-(2-methylphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-(cyclopropylmethyl)pyridin-2-one
CID 58043283
5-[(Z)-C-[2-(4-bromophenyl)-2-(2-methylphenyl)ethyl]-N-hydroxycarbonimidoyl]-1-cyclobutylpyridin-2-one
CID 58043431
4-[(1R)-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)-3-oxopropyl]benzonitrile
CID 67015760
1-methyl-5-[3-(2-methylphenyl)-3-(4-methylsulfonylphenyl)propanoyl]pyridin-2-one
CID 66668194
4-[4-[(1S,3E)-1-(2,4-dichlorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]-3-methylbenzoic acid
CID 58043180
5-[(Z)-N-hydroxy-C-[2-(2-methylphenyl)-2-(4-methylsulfonylphenyl)ethyl]carbonimidoyl]-1-methylpyrimidin-2-one
CID 87097902

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-N-hydroxy-C-[2-(2-methylphenyl)-2-[4-(morpholine-4-carbonyl)phenyl]ethyl]carbonimidoyl]-1-methylpyridin-2-one?
The IUPAC name of 5-[(E)-N-hydroxy-C-[2-(2-methylphenyl)-2-[4-(morpholine-4-carbonyl)phenyl]ethyl]carbonimidoyl]-1-methylpyridin-2-one (CID 58043529) is 5-[(E)-N-hydroxy-C-[2-(2-methylphenyl)-2-[4-(morpholine-4-carbonyl)phenyl]ethyl]carbonimidoyl]-1-methylpyridin-2-one.
What is the SMILES notation for 5-[(E)-N-hydroxy-C-[2-(2-methylphenyl)-2-[4-(morpholine-4-carbonyl)phenyl]ethyl]carbonimidoyl]-1-methylpyridin-2-one?
The canonical SMILES for 5-[(E)-N-hydroxy-C-[2-(2-methylphenyl)-2-[4-(morpholine-4-carbonyl)phenyl]ethyl]carbonimidoyl]-1-methylpyridin-2-one is Cc1ccccc1C(C/C(=N\O)c1ccc(=O)n(C)c1)c1ccc(C(=O)N2CCOCC2)cc1.
What is the InChIKey of 5-[(E)-N-hydroxy-C-[2-(2-methylphenyl)-2-[4-(morpholine-4-carbonyl)phenyl]ethyl]carbonimidoyl]-1-methylpyridin-2-one?
The InChIKey is MAFWHZPAGYAIAJ-AZPGRJICSA-N. The full InChI is InChI=1S/C27H29N3O4/c1-19-5-3-4-6-23(19)24(17-25(28-33)22-11-12-26(31)29(2)18-22)20-7-9-21(10-8-20)27(32)30-13-15-34-16-14-30/h3-12,18,24,33H,13-17H2,1-2H3/b28-25+.
What are the key properties of 5-[(E)-N-hydroxy-C-[2-(2-methylphenyl)-2-[4-(morpholine-4-carbonyl)phenyl]ethyl]carbonimidoyl]-1-methylpyridin-2-one?
5-[(E)-N-hydroxy-C-[2-(2-methylphenyl)-2-[4-(morpholine-4-carbonyl)phenyl]ethyl]carbonimidoyl]-1-methylpyridin-2-one has a molecular weight of 459.55 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-N-hydroxy-C-[2-(2-methylphenyl)-2-[4-(morpholine-4-carbonyl)phenyl]ethyl]carbonimidoyl]-1-methylpyridin-2-one is sourced from PubChem (CID 58043529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).