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

C48H31Cl2N7O6 — CID 145149209

IUPAC5-[6-chloro-2-oxo-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-4-yl]pyridine-3-carbonitrile;ethyl 5-[6-chloro-2-oxo-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-4-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2c(C(=O)/C=C/c3ccccn3)c(=O)[nH]c3ccc(Cl)cc23)c1.N#Cc1cncc(-c2c(C(=O)/C=C/c3ccccn3)c(=O)[nH]c3ccc(Cl)cc23)c1
InChIInChI=1S/C25H18ClN3O4.C23H13ClN4O2/c1-2-33-25(32)16-11-15(13-27-14-16)22-19-12-17(26)6-8-20(19)29-24(31)23(22)21(30)9-7-18-5-3-4-10-28-18;24-16-4-6-19-18(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/h3-14H,2H2,1H3,(H,29,31);1-10,12-13H,(H,28,30)/b9-7+;7-5+
InChIKeyLQDBLMDYOWGSMY-OGMYXOQLSA-N
MW872.73 g/mol
LogP9.12
Rot. Bonds10

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

5-[6-chloro-2-oxo-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-4-yl]pyridine-3-carbonitrile;ethyl 5-[6-chloro-2-oxo-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-4-yl]pyridine-3-carboxylate (PubChem CID 145149209) has the molecular formula C48H31Cl2N7O6 and a molecular weight of 872.73 g/mol. Its IUPAC name is 5-[6-chloro-2-oxo-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-4-yl]pyridine-3-carbonitrile;ethyl 5-[6-chloro-2-oxo-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-4-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Name5-[6-chloro-2-oxo-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-4-yl]pyridine-3-carbonitrile;ethyl 5-[6-chloro-2-oxo-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-4-yl]pyridine-3-carboxylate
PubChem CID145149209
Molecular FormulaC48H31Cl2N7O6
Molecular Weight872.73 g/mol
Exact Mass871.17
IUPAC Name5-[6-chloro-2-oxo-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-4-yl]pyridine-3-carbonitrile;ethyl 5-[6-chloro-2-oxo-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-4-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2c(C(=O)/C=C/c3ccccn3)c(=O)[nH]c3ccc(Cl)cc23)c1.N#Cc1cncc(-c2c(C(=O)/C=C/c3ccccn3)c(=O)[nH]c3ccc(Cl)cc23)c1
InChIInChI=1S/C25H18ClN3O4.C23H13ClN4O2/c1-2-33-25(32)16-11-15(13-27-14-16)22-19-12-17(26)6-8-20(19)29-24(31)23(22)21(30)9-7-18-5-3-4-10-28-18;24-16-4-6-19-18(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/h3-14H,2H2,1H3,(H,29,31);1-10,12-13H,(H,28,30)/b9-7+;7-5+
InChIKeyLQDBLMDYOWGSMY-OGMYXOQLSA-N
XLogP9.12
TPSA201.51 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500872.73
LogP ≤ 59.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 5-[6-chloro-2-oxo-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-4-yl]pyridine-3-carbonitrile;ethyl 5-[6-chloro-2-oxo-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-4-yl]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[6-chloro-2-oxo-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-4-yl]pyridine-3-carbonitrile;ethyl 5-[6-chloro-2-oxo-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-4-yl]pyridine-3-carboxylate?
The IUPAC name of 5-[6-chloro-2-oxo-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-4-yl]pyridine-3-carbonitrile;ethyl 5-[6-chloro-2-oxo-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-4-yl]pyridine-3-carboxylate (CID 145149209) is 5-[6-chloro-2-oxo-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-4-yl]pyridine-3-carbonitrile;ethyl 5-[6-chloro-2-oxo-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-4-yl]pyridine-3-carboxylate.
What is the SMILES notation for 5-[6-chloro-2-oxo-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-4-yl]pyridine-3-carbonitrile;ethyl 5-[6-chloro-2-oxo-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-4-yl]pyridine-3-carboxylate?
The canonical SMILES for 5-[6-chloro-2-oxo-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-4-yl]pyridine-3-carbonitrile;ethyl 5-[6-chloro-2-oxo-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-4-yl]pyridine-3-carboxylate is CCOC(=O)c1cncc(-c2c(C(=O)/C=C/c3ccccn3)c(=O)[nH]c3ccc(Cl)cc23)c1.N#Cc1cncc(-c2c(C(=O)/C=C/c3ccccn3)c(=O)[nH]c3ccc(Cl)cc23)c1.
What is the InChIKey of 5-[6-chloro-2-oxo-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-4-yl]pyridine-3-carbonitrile;ethyl 5-[6-chloro-2-oxo-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-4-yl]pyridine-3-carboxylate?
The InChIKey is LQDBLMDYOWGSMY-OGMYXOQLSA-N. The full InChI is InChI=1S/C25H18ClN3O4.C23H13ClN4O2/c1-2-33-25(32)16-11-15(13-27-14-16)22-19-12-17(26)6-8-20(19)29-24(31)23(22)21(30)9-7-18-5-3-4-10-28-18;24-16-4-6-19-18(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/h3-14H,2H2,1H3,(H,29,31);1-10,12-13H,(H,28,30)/b9-7+;7-5+.
What are the key properties of 5-[6-chloro-2-oxo-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-4-yl]pyridine-3-carbonitrile;ethyl 5-[6-chloro-2-oxo-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-4-yl]pyridine-3-carboxylate?
5-[6-chloro-2-oxo-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-4-yl]pyridine-3-carbonitrile;ethyl 5-[6-chloro-2-oxo-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-4-yl]pyridine-3-carboxylate has a molecular weight of 872.73 g/mol, XLogP of 9.12, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-chloro-2-oxo-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-4-yl]pyridine-3-carbonitrile;ethyl 5-[6-chloro-2-oxo-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-4-yl]pyridine-3-carboxylate is sourced from PubChem (CID 145149209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).