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

C24H24N4O3 — CID 110243156

IUPAC2-[1-[(2,3-dimethoxyphenyl)methyl]pyrrolidin-2-yl]-5-isoquinolin-1-yl-1,3,4-oxadiazole
SMILESCOc1cccc(CN2CCCC2c2nnc(-c3nccc4ccccc34)o2)c1OC
InChIInChI=1S/C24H24N4O3/c1-29-20-11-5-8-17(22(20)30-2)15-28-14-6-10-19(28)23-26-27-24(31-23)21-18-9-4-3-7-16(18)12-13-25-21/h3-5,7-9,11-13,19H,6,10,14-15H2,1-2H3
InChIKeyYBFYUNHQWUFWKF-UHFFFAOYSA-N
MW416.48 g/mol
LogP4.64
Rot. Bonds6

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

2-[1-[(2,3-dimethoxyphenyl)methyl]pyrrolidin-2-yl]-5-isoquinolin-1-yl-1,3,4-oxadiazole (PubChem CID 110243156) has the molecular formula C24H24N4O3 and a molecular weight of 416.48 g/mol. Its IUPAC name is 2-[1-[(2,3-dimethoxyphenyl)methyl]pyrrolidin-2-yl]-5-isoquinolin-1-yl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[1-[(2,3-dimethoxyphenyl)methyl]pyrrolidin-2-yl]-5-isoquinolin-1-yl-1,3,4-oxadiazole
PubChem CID110243156
Molecular FormulaC24H24N4O3
Molecular Weight416.48 g/mol
Exact Mass416.18
IUPAC Name2-[1-[(2,3-dimethoxyphenyl)methyl]pyrrolidin-2-yl]-5-isoquinolin-1-yl-1,3,4-oxadiazole
SMILESCOc1cccc(CN2CCCC2c2nnc(-c3nccc4ccccc34)o2)c1OC
InChIInChI=1S/C24H24N4O3/c1-29-20-11-5-8-17(22(20)30-2)15-28-14-6-10-19(28)23-26-27-24(31-23)21-18-9-4-3-7-16(18)12-13-25-21/h3-5,7-9,11-13,19H,6,10,14-15H2,1-2H3
InChIKeyYBFYUNHQWUFWKF-UHFFFAOYSA-N
XLogP4.64
TPSA73.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[1-[(2,3-dimethoxyphenyl)methyl]pyrrolidin-2-yl]-5-isoquinolin-1-yl-1,3,4-oxadiazole with MolForge

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Related Compounds

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]piperidin-2-yl]-5-pyridin-2-yl-1,3,4-oxadiazole
CID 110247156
2-[(2S)-1-[(2,3-dimethoxyphenyl)methyl]pyrrolidin-2-yl]-5-(6-methyl-3-pyridinyl)-1,3,4-oxadiazole
CID 92558932
2-[1-[(2,3-dimethoxyphenyl)methyl]piperidin-2-yl]-5-pyridin-3-yl-1,3,4-oxadiazole
CID 110082680
2-[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]pyrrolidin-2-yl]-5-isoquinolin-1-yl-1,3,4-oxadiazole
CID 110224608
2-[1-[(3,4-dichlorophenyl)methyl]pyrrolidin-2-yl]-5-isoquinolin-1-yl-1,3,4-oxadiazole
CID 110243157
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-chlorophenyl)sulfonylpyrrolidin-2-yl]-5-isoquinolin-1-yl-1,3,4-oxadiazole
CID 92576763
2-[(2S)-1-(3-fluorophenyl)sulfonylpyrrolidin-2-yl]-5-isoquinolin-1-yl-1,3,4-oxadiazole
CID 92576765
4-[(2R)-1-[(2,3-dimethoxyphenyl)methyl]pyrrolidin-2-yl]-3,5-dimethyl-1,2-oxazole
CID 92732438
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-[(2,3-dimethoxyphenyl)methyl]pyrrolidin-2-yl]-5-isoquinolin-1-yl-1,3,4-oxadiazole?
The IUPAC name of 2-[1-[(2,3-dimethoxyphenyl)methyl]pyrrolidin-2-yl]-5-isoquinolin-1-yl-1,3,4-oxadiazole (CID 110243156) is 2-[1-[(2,3-dimethoxyphenyl)methyl]pyrrolidin-2-yl]-5-isoquinolin-1-yl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[1-[(2,3-dimethoxyphenyl)methyl]pyrrolidin-2-yl]-5-isoquinolin-1-yl-1,3,4-oxadiazole?
The canonical SMILES for 2-[1-[(2,3-dimethoxyphenyl)methyl]pyrrolidin-2-yl]-5-isoquinolin-1-yl-1,3,4-oxadiazole is COc1cccc(CN2CCCC2c2nnc(-c3nccc4ccccc34)o2)c1OC.
What is the InChIKey of 2-[1-[(2,3-dimethoxyphenyl)methyl]pyrrolidin-2-yl]-5-isoquinolin-1-yl-1,3,4-oxadiazole?
The InChIKey is YBFYUNHQWUFWKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3/c1-29-20-11-5-8-17(22(20)30-2)15-28-14-6-10-19(28)23-26-27-24(31-23)21-18-9-4-3-7-16(18)12-13-25-21/h3-5,7-9,11-13,19H,6,10,14-15H2,1-2H3.
What are the key properties of 2-[1-[(2,3-dimethoxyphenyl)methyl]pyrrolidin-2-yl]-5-isoquinolin-1-yl-1,3,4-oxadiazole?
2-[1-[(2,3-dimethoxyphenyl)methyl]pyrrolidin-2-yl]-5-isoquinolin-1-yl-1,3,4-oxadiazole has a molecular weight of 416.48 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2,3-dimethoxyphenyl)methyl]pyrrolidin-2-yl]-5-isoquinolin-1-yl-1,3,4-oxadiazole is sourced from PubChem (CID 110243156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).