2-[1-[(3,4-dichlorophenyl)methyl]pyrrolidin-2-yl]-5-isoquinolin-1-yl-1,3,4-oxadiazole

C22H18Cl2N4O — CID 110243157

IUPAC2-[1-[(3,4-dichlorophenyl)methyl]pyrrolidin-2-yl]-5-isoquinolin-1-yl-1,3,4-oxadiazole
SMILESClc1ccc(CN2CCCC2c2nnc(-c3nccc4ccccc34)o2)cc1Cl
InChIInChI=1S/C22H18Cl2N4O/c23-17-8-7-14(12-18(17)24)13-28-11-3-6-19(28)21-26-27-22(29-21)20-16-5-2-1-4-15(16)9-10-25-20/h1-2,4-5,7-10,12,19H,3,6,11,13H2
InChIKeyJBSQNXKAWPHCRY-UHFFFAOYSA-N
MW425.32 g/mol
LogP5.93
Rot. Bonds4

About 2-[1-[(3,4-dichlorophenyl)methyl]pyrrolidin-2-yl]-5-isoquinolin-1-yl-1,3,4-oxadiazole

2-[1-[(3,4-dichlorophenyl)methyl]pyrrolidin-2-yl]-5-isoquinolin-1-yl-1,3,4-oxadiazole (PubChem CID 110243157) has the molecular formula C22H18Cl2N4O and a molecular weight of 425.32 g/mol. Its IUPAC name is 2-[1-[(3,4-dichlorophenyl)methyl]pyrrolidin-2-yl]-5-isoquinolin-1-yl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[1-[(3,4-dichlorophenyl)methyl]pyrrolidin-2-yl]-5-isoquinolin-1-yl-1,3,4-oxadiazole
PubChem CID110243157
Molecular FormulaC22H18Cl2N4O
Molecular Weight425.32 g/mol
Exact Mass424.09
IUPAC Name2-[1-[(3,4-dichlorophenyl)methyl]pyrrolidin-2-yl]-5-isoquinolin-1-yl-1,3,4-oxadiazole
SMILESClc1ccc(CN2CCCC2c2nnc(-c3nccc4ccccc34)o2)cc1Cl
InChIInChI=1S/C22H18Cl2N4O/c23-17-8-7-14(12-18(17)24)13-28-11-3-6-19(28)21-26-27-22(29-21)20-16-5-2-1-4-15(16)9-10-25-20/h1-2,4-5,7-10,12,19H,3,6,11,13H2
InChIKeyJBSQNXKAWPHCRY-UHFFFAOYSA-N
XLogP5.93
TPSA55.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.32
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]pyrrolidin-2-yl]-5-isoquinolin-1-yl-1,3,4-oxadiazole
CID 110224608
2-isoquinolin-1-yl-5-[(2R)-1-(quinolin-4-ylmethyl)pyrrolidin-2-yl]-1,3,4-oxadiazole
CID 92576755
2-[1-[(2,3-dimethoxyphenyl)methyl]pyrrolidin-2-yl]-5-isoquinolin-1-yl-1,3,4-oxadiazole
CID 110243156
2-[(2R)-1-[(3,4-dichlorophenyl)methyl]piperidin-2-yl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 92571581
2-[(2S)-1-[(3,4-dichlorophenyl)methyl]piperidin-2-yl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 92571582
2-(4-chloro-3-methylphenoxy)-1-[2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone
CID 110224604
2-[(2S)-1-(3-chlorophenyl)sulfonylpyrrolidin-2-yl]-5-isoquinolin-1-yl-1,3,4-oxadiazole
CID 92576763
2-(1,3-dihydroisoindol-2-yl)-1-[(2S)-2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone
CID 92576727
2-[1-(3-fluorophenyl)sulfonylpyrrolidin-2-yl]-5-isoquinolin-1-yl-1,3,4-oxadiazole
CID 110224612
2-[(2S)-1-(3-fluorophenyl)sulfonylpyrrolidin-2-yl]-5-isoquinolin-1-yl-1,3,4-oxadiazole
CID 92576765
(4-fluoro-1H-indol-2-yl)-[(2R)-2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]methanone
CID 92576736
3-[(2S)-2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carbonyl]-1,6-dimethylpyridin-2-one
CID 92555986

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3,4-dichlorophenyl)methyl]pyrrolidin-2-yl]-5-isoquinolin-1-yl-1,3,4-oxadiazole?
The IUPAC name of 2-[1-[(3,4-dichlorophenyl)methyl]pyrrolidin-2-yl]-5-isoquinolin-1-yl-1,3,4-oxadiazole (CID 110243157) is 2-[1-[(3,4-dichlorophenyl)methyl]pyrrolidin-2-yl]-5-isoquinolin-1-yl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[1-[(3,4-dichlorophenyl)methyl]pyrrolidin-2-yl]-5-isoquinolin-1-yl-1,3,4-oxadiazole?
The canonical SMILES for 2-[1-[(3,4-dichlorophenyl)methyl]pyrrolidin-2-yl]-5-isoquinolin-1-yl-1,3,4-oxadiazole is Clc1ccc(CN2CCCC2c2nnc(-c3nccc4ccccc34)o2)cc1Cl.
What is the InChIKey of 2-[1-[(3,4-dichlorophenyl)methyl]pyrrolidin-2-yl]-5-isoquinolin-1-yl-1,3,4-oxadiazole?
The InChIKey is JBSQNXKAWPHCRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N4O/c23-17-8-7-14(12-18(17)24)13-28-11-3-6-19(28)21-26-27-22(29-21)20-16-5-2-1-4-15(16)9-10-25-20/h1-2,4-5,7-10,12,19H,3,6,11,13H2.
What are the key properties of 2-[1-[(3,4-dichlorophenyl)methyl]pyrrolidin-2-yl]-5-isoquinolin-1-yl-1,3,4-oxadiazole?
2-[1-[(3,4-dichlorophenyl)methyl]pyrrolidin-2-yl]-5-isoquinolin-1-yl-1,3,4-oxadiazole has a molecular weight of 425.32 g/mol, XLogP of 5.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3,4-dichlorophenyl)methyl]pyrrolidin-2-yl]-5-isoquinolin-1-yl-1,3,4-oxadiazole is sourced from PubChem (CID 110243157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).