5-[2-(5-chloro-6-methoxy-2-pyridinyl)ethynyl]-1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-2-one

C21H21ClN2O4 — CID 76790382

IUPAC5-[2-(5-chloro-6-methoxy-2-pyridinyl)ethynyl]-1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-2-one
SMILESCOc1ccc(CN2C(=O)CCC2C#Cc2ccc(Cl)c(OC)n2)c(OC)c1
InChIInChI=1S/C21H21ClN2O4/c1-26-17-9-4-14(19(12-17)27-2)13-24-16(8-11-20(24)25)7-5-15-6-10-18(22)21(23-15)28-3/h4,6,9-10,12,16H,8,11,13H2,1-3H3
InChIKeyLVKHJKPDIAJEJB-UHFFFAOYSA-N
MW400.86 g/mol
LogP3.30
Rot. Bonds5

About 5-[2-(5-chloro-6-methoxy-2-pyridinyl)ethynyl]-1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-2-one

5-[2-(5-chloro-6-methoxy-2-pyridinyl)ethynyl]-1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-2-one (PubChem CID 76790382) has the molecular formula C21H21ClN2O4 and a molecular weight of 400.86 g/mol. Its IUPAC name is 5-[2-(5-chloro-6-methoxy-2-pyridinyl)ethynyl]-1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-[2-(5-chloro-6-methoxy-2-pyridinyl)ethynyl]-1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-2-one
PubChem CID76790382
Molecular FormulaC21H21ClN2O4
Molecular Weight400.86 g/mol
Exact Mass400.12
IUPAC Name5-[2-(5-chloro-6-methoxy-2-pyridinyl)ethynyl]-1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-2-one
SMILESCOc1ccc(CN2C(=O)CCC2C#Cc2ccc(Cl)c(OC)n2)c(OC)c1
InChIInChI=1S/C21H21ClN2O4/c1-26-17-9-4-14(19(12-17)27-2)13-24-16(8-11-20(24)25)7-5-15-6-10-18(22)21(23-15)28-3/h4,6,9-10,12,16H,8,11,13H2,1-3H3
InChIKeyLVKHJKPDIAJEJB-UHFFFAOYSA-N
XLogP3.30
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.86
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[2-(5-chloro-6-methoxy-2-pyridinyl)ethynyl]-1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-2-one with MolForge

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Related Compounds

1-[(2,4-dimethoxyphenyl)methyl]-4-methylazetidin-2-one
CID 154478411
(3aS,7aS)-1-[(2,4-dimethoxyphenyl)methyl]-3,3a,4,5,7,7a-hexahydroindole-2,6-dione
CID 124567118
1-[(2,4-dimethoxyphenyl)methyl]-6-ethylpiperazine-2,5-dione
CID 64971367
(5R)-5-[2-(5-acetyl-6-methoxy-2-pyridinyl)-2-(4-tert-butylphenyl)ethenyl]-1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-2-one
CID 67400683
(5R)-5-[(E)-2-(4-tert-butylphenyl)-2-[5-[4-(dimethylamino)butyl]-6-methoxy-2-pyridinyl]ethenyl]-1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-2-one
CID 67399343
ethyl 4-amino-2-(3-cyanophenyl)-6-[[(2S)-1-[(2,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]methoxy]pyrimidine-5-carboxylate
CID 155435750
(5R)-5-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 124629774
3-[(2,4-dimethoxyphenyl)methyl]-2-phenyl-1,3-thiazolidin-4-one
CID 3364684
ethylsulfanyl 4-[[(2S)-1-[(2,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]methoxy]pyrimidine-5-carboxylate
CID 155435657
2-[2-(2,4-dimethoxyphenyl)ethyl]cyclohexane-1,3-dione
CID 165345675
3-[(2,4-dimethoxyphenyl)methyl]-2-pyridin-2-yl-1,3-thiazolidin-4-one
CID 3808644
(3S,4S)-1-[(2,4-dimethoxyphenyl)methyl]-4-(methoxymethyl)-3-methylazetidin-2-one
CID 118485372

Frequently Asked Questions

What is the IUPAC name of 5-[2-(5-chloro-6-methoxy-2-pyridinyl)ethynyl]-1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-2-one?
The IUPAC name of 5-[2-(5-chloro-6-methoxy-2-pyridinyl)ethynyl]-1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-2-one (CID 76790382) is 5-[2-(5-chloro-6-methoxy-2-pyridinyl)ethynyl]-1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for 5-[2-(5-chloro-6-methoxy-2-pyridinyl)ethynyl]-1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for 5-[2-(5-chloro-6-methoxy-2-pyridinyl)ethynyl]-1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-2-one is COc1ccc(CN2C(=O)CCC2C#Cc2ccc(Cl)c(OC)n2)c(OC)c1.
What is the InChIKey of 5-[2-(5-chloro-6-methoxy-2-pyridinyl)ethynyl]-1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-2-one?
The InChIKey is LVKHJKPDIAJEJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O4/c1-26-17-9-4-14(19(12-17)27-2)13-24-16(8-11-20(24)25)7-5-15-6-10-18(22)21(23-15)28-3/h4,6,9-10,12,16H,8,11,13H2,1-3H3.
What are the key properties of 5-[2-(5-chloro-6-methoxy-2-pyridinyl)ethynyl]-1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-2-one?
5-[2-(5-chloro-6-methoxy-2-pyridinyl)ethynyl]-1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-2-one has a molecular weight of 400.86 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(5-chloro-6-methoxy-2-pyridinyl)ethynyl]-1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 76790382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).