5-[6-chloro-2-oxo-3-(3-pyridin-2-ylprop-2-enoyl)-1H-quinolin-4-yl]pyridine-3-carbonitrile

C23H13ClN4O2 — CID 134247920

IUPAC5-[6-chloro-2-oxo-3-(3-pyridin-2-ylprop-2-enoyl)-1H-quinolin-4-yl]pyridine-3-carbonitrile
SMILESN#Cc1cncc(-c2c(C(=O)C=Cc3ccccn3)c(=O)[nH]c3ccc(Cl)cc23)c1
InChIInChI=1S/C23H13ClN4O2/c24-16-4-6-19-18(10-16)21(15-9-14(11-25)12-26-13-15)22(23(30)28-19)20(29)7-5-17-3-1-2-8-27-17/h1-10,12-13H,(H,28,30)
InChIKeyJUYYMBCPGXFCDI-UHFFFAOYSA-N
MW412.84 g/mol
LogP4.41
Rot. Bonds4

About 5-[6-chloro-2-oxo-3-(3-pyridin-2-ylprop-2-enoyl)-1H-quinolin-4-yl]pyridine-3-carbonitrile

5-[6-chloro-2-oxo-3-(3-pyridin-2-ylprop-2-enoyl)-1H-quinolin-4-yl]pyridine-3-carbonitrile (PubChem CID 134247920) has the molecular formula C23H13ClN4O2 and a molecular weight of 412.84 g/mol. Its IUPAC name is 5-[6-chloro-2-oxo-3-(3-pyridin-2-ylprop-2-enoyl)-1H-quinolin-4-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[6-chloro-2-oxo-3-(3-pyridin-2-ylprop-2-enoyl)-1H-quinolin-4-yl]pyridine-3-carbonitrile
PubChem CID134247920
Molecular FormulaC23H13ClN4O2
Molecular Weight412.84 g/mol
Exact Mass412.07
IUPAC Name5-[6-chloro-2-oxo-3-(3-pyridin-2-ylprop-2-enoyl)-1H-quinolin-4-yl]pyridine-3-carbonitrile
SMILESN#Cc1cncc(-c2c(C(=O)C=Cc3ccccn3)c(=O)[nH]c3ccc(Cl)cc23)c1
InChIInChI=1S/C23H13ClN4O2/c24-16-4-6-19-18(10-16)21(15-9-14(11-25)12-26-13-15)22(23(30)28-19)20(29)7-5-17-3-1-2-8-27-17/h1-10,12-13H,(H,28,30)
InChIKeyJUYYMBCPGXFCDI-UHFFFAOYSA-N
XLogP4.41
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.84
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-4-phenyl-3-(3-pyridin-2-ylprop-2-enoyl)-1H-quinolin-2-one
CID 3131553
6-chloro-4-phenyl-3-(3-pyrazin-2-ylprop-2-enoyl)-1H-quinolin-2-one
CID 140843187
4-(5-bromo-3-pyridinyl)-6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-1H-quinolin-2-one;4-(5-bromo-3-pyridinyl)-6-chloro-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one;6-chloro-4-(5-chloro-3-pyridinyl)-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-1H-quinolin-2-one;6-chloro-4-(5-chloro-3-pyridinyl)-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one;6-chloro-4-(5-fluoro-3-pyridinyl)-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-1H-quinolin-2-one;6-chloro-4-(5-fluoro-3-pyridinyl)-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one
CID 159667071
6-chloro-3-[(E)-3-(5-chloro-3-pyridinyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one
CID 134247975
6-chloro-4-(5-fluoro-3-pyridinyl)-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-1H-quinolin-2-one
CID 134253208
6-chloro-3-[3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one
CID 138107763
6-chloro-3-[3-(2-chlorophenyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one
CID 2879879
3-[(E)-3-(1H-benzimidazol-2-yl)prop-2-enoyl]-6-chloro-4-pyridin-2-yl-1H-quinolin-2-one;6-chloro-3-[(E)-3-phenylprop-2-enoyl]-4-pyridin-3-yl-1H-quinolin-2-one
CID 145149184
4-(4-fluorophenyl)-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one
CID 153281790
4-(5-bromo-3-pyridinyl)-6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-1H-quinolin-2-one
CID 134247887
3-[3-(1H-benzimidazol-2-yl)prop-2-enoyl]-6-chloro-4-phenyl-1H-quinolin-2-one
CID 3259138
6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(5-methoxy-3-pyridinyl)-1H-quinolin-2-one
CID 134253205

Frequently Asked Questions

What is the IUPAC name of 5-[6-chloro-2-oxo-3-(3-pyridin-2-ylprop-2-enoyl)-1H-quinolin-4-yl]pyridine-3-carbonitrile?
The IUPAC name of 5-[6-chloro-2-oxo-3-(3-pyridin-2-ylprop-2-enoyl)-1H-quinolin-4-yl]pyridine-3-carbonitrile (CID 134247920) is 5-[6-chloro-2-oxo-3-(3-pyridin-2-ylprop-2-enoyl)-1H-quinolin-4-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[6-chloro-2-oxo-3-(3-pyridin-2-ylprop-2-enoyl)-1H-quinolin-4-yl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[6-chloro-2-oxo-3-(3-pyridin-2-ylprop-2-enoyl)-1H-quinolin-4-yl]pyridine-3-carbonitrile is N#Cc1cncc(-c2c(C(=O)C=Cc3ccccn3)c(=O)[nH]c3ccc(Cl)cc23)c1.
What is the InChIKey of 5-[6-chloro-2-oxo-3-(3-pyridin-2-ylprop-2-enoyl)-1H-quinolin-4-yl]pyridine-3-carbonitrile?
The InChIKey is JUYYMBCPGXFCDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13ClN4O2/c24-16-4-6-19-18(10-16)21(15-9-14(11-25)12-26-13-15)22(23(30)28-19)20(29)7-5-17-3-1-2-8-27-17/h1-10,12-13H,(H,28,30).
What are the key properties of 5-[6-chloro-2-oxo-3-(3-pyridin-2-ylprop-2-enoyl)-1H-quinolin-4-yl]pyridine-3-carbonitrile?
5-[6-chloro-2-oxo-3-(3-pyridin-2-ylprop-2-enoyl)-1H-quinolin-4-yl]pyridine-3-carbonitrile has a molecular weight of 412.84 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-chloro-2-oxo-3-(3-pyridin-2-ylprop-2-enoyl)-1H-quinolin-4-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 134247920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).