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

C21H15N3O4 — CID 91160757

IUPACN-(cyanomethyl)-3-[3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-3-oxoprop-1-enyl]benzamide
SMILESN#CCNC(=O)c1cccc(C=CC(=O)c2c(O)c3ccccc3[nH]c2=O)c1
InChIInChI=1S/C21H15N3O4/c22-10-11-23-20(27)14-5-3-4-13(12-14)8-9-17(25)18-19(26)15-6-1-2-7-16(15)24-21(18)28/h1-9,12H,11H2,(H,23,27)(H2,24,26,28)
InChIKeyKUODJOWWEQMHLI-UHFFFAOYSA-N
MW373.37 g/mol
LogP2.38
Rot. Bonds5

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

N-(cyanomethyl)-3-[3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-3-oxoprop-1-enyl]benzamide (PubChem CID 91160757) has the molecular formula C21H15N3O4 and a molecular weight of 373.37 g/mol. Its IUPAC name is N-(cyanomethyl)-3-[3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-3-oxoprop-1-enyl]benzamide.

Molecular Properties

Compound NameN-(cyanomethyl)-3-[3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-3-oxoprop-1-enyl]benzamide
PubChem CID91160757
Molecular FormulaC21H15N3O4
Molecular Weight373.37 g/mol
Exact Mass373.11
IUPAC NameN-(cyanomethyl)-3-[3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-3-oxoprop-1-enyl]benzamide
SMILESN#CCNC(=O)c1cccc(C=CC(=O)c2c(O)c3ccccc3[nH]c2=O)c1
InChIInChI=1S/C21H15N3O4/c22-10-11-23-20(27)14-5-3-4-13(12-14)8-9-17(25)18-19(26)15-6-1-2-7-16(15)24-21(18)28/h1-9,12H,11H2,(H,23,27)(H2,24,26,28)
InChIKeyKUODJOWWEQMHLI-UHFFFAOYSA-N
XLogP2.38
TPSA123.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 52.38
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

methyl 2-[[3-[3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-3-oxoprop-1-enyl]benzoyl]amino]acetate
CID 67348042
N-(cyanomethyl)-3-[3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-oxoprop-1-enyl]benzamide
CID 136650771
2-[3-[(E)-3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-3-oxoprop-1-enyl]phenoxy]acetonitrile
CID 54725032
4-hydroxy-3-[(E)-3-[4-(isocyanomethoxy)phenyl]prop-2-enoyl]-1H-quinolin-2-one
CID 58710107
methyl 2-[[3-[(E)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-oxoprop-1-enyl]benzoyl]amino]acetate
CID 135442659
N-(cyanomethyl)-3-methylbenzamide;ethane
CID 145337674
2-[[3-[(E)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-oxoprop-1-enyl]benzoyl]amino]butanedioic acid
CID 135555974
N-[2-(ethylamino)ethyl]-4-hydroxy-2-oxo-1H-quinoline-3-carboxamide
CID 54677806
N-(4-acetylphenyl)-4-hydroxy-2-oxo-1H-quinoline-3-carboxamide
CID 54693736
4-hydroxy-N-[(4-methoxyphenyl)methyl]-2-oxo-1H-quinoline-3-carboxamide
CID 54684670
4-hydroxy-N-naphthalen-1-yl-2-oxo-1H-quinoline-3-carboxamide
CID 54686480
4-hydroxy-2-oxo-1H-quinoline-3-carboxylic acid
CID 54697499

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-3-[3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-3-oxoprop-1-enyl]benzamide?
The IUPAC name of N-(cyanomethyl)-3-[3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-3-oxoprop-1-enyl]benzamide (CID 91160757) is N-(cyanomethyl)-3-[3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-3-oxoprop-1-enyl]benzamide.
What is the SMILES notation for N-(cyanomethyl)-3-[3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-3-oxoprop-1-enyl]benzamide?
The canonical SMILES for N-(cyanomethyl)-3-[3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-3-oxoprop-1-enyl]benzamide is N#CCNC(=O)c1cccc(C=CC(=O)c2c(O)c3ccccc3[nH]c2=O)c1.
What is the InChIKey of N-(cyanomethyl)-3-[3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-3-oxoprop-1-enyl]benzamide?
The InChIKey is KUODJOWWEQMHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O4/c22-10-11-23-20(27)14-5-3-4-13(12-14)8-9-17(25)18-19(26)15-6-1-2-7-16(15)24-21(18)28/h1-9,12H,11H2,(H,23,27)(H2,24,26,28).
What are the key properties of N-(cyanomethyl)-3-[3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-3-oxoprop-1-enyl]benzamide?
N-(cyanomethyl)-3-[3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-3-oxoprop-1-enyl]benzamide has a molecular weight of 373.37 g/mol, XLogP of 2.38, 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-2-oxo-1H-quinolin-3-yl)-3-oxoprop-1-enyl]benzamide is sourced from PubChem (CID 91160757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).