2-[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]pyrrolidin-2-yl]-5-isoquinolin-1-yl-1,3,4-oxadiazole

C23H19ClN4O3 — CID 110224608

IUPAC2-[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]pyrrolidin-2-yl]-5-isoquinolin-1-yl-1,3,4-oxadiazole
SMILESClc1cc2c(cc1CN1CCCC1c1nnc(-c3nccc4ccccc34)o1)OCO2
InChIInChI=1S/C23H19ClN4O3/c24-17-11-20-19(29-13-30-20)10-15(17)12-28-9-3-6-18(28)22-26-27-23(31-22)21-16-5-2-1-4-14(16)7-8-25-21/h1-2,4-5,7-8,10-11,18H,3,6,9,12-13H2
InChIKeySVJVRPXALNSDNK-UHFFFAOYSA-N
MW434.88 g/mol
LogP5.00
Rot. Bonds4

About 2-[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]pyrrolidin-2-yl]-5-isoquinolin-1-yl-1,3,4-oxadiazole

2-[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]pyrrolidin-2-yl]-5-isoquinolin-1-yl-1,3,4-oxadiazole (PubChem CID 110224608) has the molecular formula C23H19ClN4O3 and a molecular weight of 434.88 g/mol. Its IUPAC name is 2-[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]pyrrolidin-2-yl]-5-isoquinolin-1-yl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]pyrrolidin-2-yl]-5-isoquinolin-1-yl-1,3,4-oxadiazole
PubChem CID110224608
Molecular FormulaC23H19ClN4O3
Molecular Weight434.88 g/mol
Exact Mass434.11
IUPAC Name2-[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]pyrrolidin-2-yl]-5-isoquinolin-1-yl-1,3,4-oxadiazole
SMILESClc1cc2c(cc1CN1CCCC1c1nnc(-c3nccc4ccccc34)o1)OCO2
InChIInChI=1S/C23H19ClN4O3/c24-17-11-20-19(29-13-30-20)10-15(17)12-28-9-3-6-18(28)22-26-27-23(31-22)21-16-5-2-1-4-14(16)7-8-25-21/h1-2,4-5,7-8,10-11,18H,3,6,9,12-13H2
InChIKeySVJVRPXALNSDNK-UHFFFAOYSA-N
XLogP5.00
TPSA73.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.88
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-[(3,4-dichlorophenyl)methyl]pyrrolidin-2-yl]-5-isoquinolin-1-yl-1,3,4-oxadiazole
CID 110243157
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-(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
1-[(2R)-2-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-2-(6-methyl-1-benzofuran-3-yl)ethanone
CID 92560333
2-(2-chlorophenyl)-1-[4-(5-isoquinolin-1-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]ethanone
CID 92576777
(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-[(6-chloro-1,3-benzodioxol-5-yl)methyl]pyrrolidin-2-yl]-5-isoquinolin-1-yl-1,3,4-oxadiazole?
The IUPAC name of 2-[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]pyrrolidin-2-yl]-5-isoquinolin-1-yl-1,3,4-oxadiazole (CID 110224608) is 2-[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]pyrrolidin-2-yl]-5-isoquinolin-1-yl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]pyrrolidin-2-yl]-5-isoquinolin-1-yl-1,3,4-oxadiazole?
The canonical SMILES for 2-[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]pyrrolidin-2-yl]-5-isoquinolin-1-yl-1,3,4-oxadiazole is Clc1cc2c(cc1CN1CCCC1c1nnc(-c3nccc4ccccc34)o1)OCO2.
What is the InChIKey of 2-[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]pyrrolidin-2-yl]-5-isoquinolin-1-yl-1,3,4-oxadiazole?
The InChIKey is SVJVRPXALNSDNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O3/c24-17-11-20-19(29-13-30-20)10-15(17)12-28-9-3-6-18(28)22-26-27-23(31-22)21-16-5-2-1-4-14(16)7-8-25-21/h1-2,4-5,7-8,10-11,18H,3,6,9,12-13H2.
What are the key properties of 2-[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]pyrrolidin-2-yl]-5-isoquinolin-1-yl-1,3,4-oxadiazole?
2-[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]pyrrolidin-2-yl]-5-isoquinolin-1-yl-1,3,4-oxadiazole has a molecular weight of 434.88 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]pyrrolidin-2-yl]-5-isoquinolin-1-yl-1,3,4-oxadiazole is sourced from PubChem (CID 110224608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).