N-(cyanomethyl)-3-[3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-oxoprop-1-enyl]benzamide

C18H15N3O4 — CID 136650771

IUPACN-(cyanomethyl)-3-[3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-oxoprop-1-enyl]benzamide
SMILESCc1cc(O)c(C(=O)C=Cc2cccc(C(=O)NCC#N)c2)c(=O)[nH]1
InChIInChI=1S/C18H15N3O4/c1-11-9-15(23)16(18(25)21-11)14(22)6-5-12-3-2-4-13(10-12)17(24)20-8-7-19/h2-6,9-10H,8H2,1H3,(H,20,24)(H2,21,23,25)
InChIKeyIAUSQLSAEPBRJQ-UHFFFAOYSA-N
MW337.34 g/mol
LogP1.54
Rot. Bonds5

About N-(cyanomethyl)-3-[3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-oxoprop-1-enyl]benzamide

N-(cyanomethyl)-3-[3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-oxoprop-1-enyl]benzamide (PubChem CID 136650771) has the molecular formula C18H15N3O4 and a molecular weight of 337.34 g/mol. Its IUPAC name is N-(cyanomethyl)-3-[3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-oxoprop-1-enyl]benzamide.

Molecular Properties

Compound NameN-(cyanomethyl)-3-[3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-oxoprop-1-enyl]benzamide
PubChem CID136650771
Molecular FormulaC18H15N3O4
Molecular Weight337.34 g/mol
Exact Mass337.11
IUPAC NameN-(cyanomethyl)-3-[3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-oxoprop-1-enyl]benzamide
SMILESCc1cc(O)c(C(=O)C=Cc2cccc(C(=O)NCC#N)c2)c(=O)[nH]1
InChIInChI=1S/C18H15N3O4/c1-11-9-15(23)16(18(25)21-11)14(22)6-5-12-3-2-4-13(10-12)17(24)20-8-7-19/h2-6,9-10H,8H2,1H3,(H,20,24)(H2,21,23,25)
InChIKeyIAUSQLSAEPBRJQ-UHFFFAOYSA-N
XLogP1.54
TPSA123.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(cyanomethyl)-3-[3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-3-oxoprop-1-enyl]benzamide
CID 91160757
2-[[3-[(E)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-oxoprop-1-enyl]benzoyl]amino]butanedioic acid
CID 135555974
2-[3-[(E)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-oxoprop-1-enyl]phenoxy]acetamide
CID 135555991
methyl 2-[4-[(E)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-oxoprop-1-enyl]-2-methylphenoxy]acetate
CID 135556004
3-[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]-4-hydroxy-6-methyl-1H-pyridin-2-one
CID 136500880
methyl 2-[[3-[(E)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-oxoprop-1-enyl]benzoyl]amino]acetate
CID 135442659
methyl 2-[[3-[3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-3-oxoprop-1-enyl]benzoyl]amino]acetate
CID 67348042
3-[(E)-3-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3-oxoprop-1-enyl]-N-methoxybenzamide
CID 135555993
sodium;hydride;3-[3-[(E)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-oxoprop-1-enyl]phenoxy]propane-1-sulfonic acid
CID 173065230
N-(cyanomethyl)-3-methylbenzamide;ethane
CID 145337674
2-[3-[(1E,3E)-5-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-5-oxopenta-1,3-dienyl]phenoxy]acetic acid
CID 143583132
5-[(E)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-oxoprop-1-enyl]-N-(2-methoxyethyl)thiophene-2-carboxamide
CID 136511469

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-3-[3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-oxoprop-1-enyl]benzamide?
The IUPAC name of N-(cyanomethyl)-3-[3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-oxoprop-1-enyl]benzamide (CID 136650771) is N-(cyanomethyl)-3-[3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-oxoprop-1-enyl]benzamide.
What is the SMILES notation for N-(cyanomethyl)-3-[3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-oxoprop-1-enyl]benzamide?
The canonical SMILES for N-(cyanomethyl)-3-[3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-oxoprop-1-enyl]benzamide is Cc1cc(O)c(C(=O)C=Cc2cccc(C(=O)NCC#N)c2)c(=O)[nH]1.
What is the InChIKey of N-(cyanomethyl)-3-[3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-oxoprop-1-enyl]benzamide?
The InChIKey is IAUSQLSAEPBRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O4/c1-11-9-15(23)16(18(25)21-11)14(22)6-5-12-3-2-4-13(10-12)17(24)20-8-7-19/h2-6,9-10H,8H2,1H3,(H,20,24)(H2,21,23,25).
What are the key properties of N-(cyanomethyl)-3-[3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-oxoprop-1-enyl]benzamide?
N-(cyanomethyl)-3-[3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-oxoprop-1-enyl]benzamide has a molecular weight of 337.34 g/mol, XLogP of 1.54, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-3-[3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-oxoprop-1-enyl]benzamide is sourced from PubChem (CID 136650771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).