2-[6-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethyl acetate

C25H28ClN3O4 — CID 142792745

IUPAC2-[6-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethyl acetate
SMILESCC(=O)OCCN1CCc2c(ccc(-c3noc(-c4ccc(OC(C)C)c(Cl)c4)n3)c2C)C1
InChIInChI=1S/C25H28ClN3O4/c1-15(2)32-23-8-6-18(13-22(23)26)25-27-24(28-33-25)21-7-5-19-14-29(11-12-31-17(4)30)10-9-20(19)16(21)3/h5-8,13,15H,9-12,14H2,1-4H3
InChIKeyCJQNMSDTRFZKEK-UHFFFAOYSA-N
MW469.97 g/mol
LogP5.07
Rot. Bonds7

About 2-[6-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethyl acetate

2-[6-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethyl acetate (PubChem CID 142792745) has the molecular formula C25H28ClN3O4 and a molecular weight of 469.97 g/mol. Its IUPAC name is 2-[6-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethyl acetate.

Molecular Properties

Compound Name2-[6-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethyl acetate
PubChem CID142792745
Molecular FormulaC25H28ClN3O4
Molecular Weight469.97 g/mol
Exact Mass469.18
IUPAC Name2-[6-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethyl acetate
SMILESCC(=O)OCCN1CCc2c(ccc(-c3noc(-c4ccc(OC(C)C)c(Cl)c4)n3)c2C)C1
InChIInChI=1S/C25H28ClN3O4/c1-15(2)32-23-8-6-18(13-22(23)26)25-27-24(28-33-25)21-7-5-19-14-29(11-12-31-17(4)30)10-9-20(19)16(21)3/h5-8,13,15H,9-12,14H2,1-4H3
InChIKeyCJQNMSDTRFZKEK-UHFFFAOYSA-N
XLogP5.07
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.97
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[6-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethyl acetate with MolForge

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Related Compounds

3-[6-[5-(3-chloro-1-propan-2-ylindol-5-yl)-1,2,4-oxadiazol-3-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid
CID 90356469
2-[7-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N-(2-hydroxypropyl)acetamide
CID 75302059
3-[5-methyl-6-[5-(2-propan-2-ylindazol-5-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid
CID 90355979
tert-butyl 6-[5-(3-chloro-1-propan-2-ylindol-5-yl)-1,2,4-oxadiazol-3-yl]-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 90356174
2,2-dimethylpropyl N-[3-[6-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]carbamate
CID 67284933
3-(3-bromo-2-methylphenyl)-5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole
CID 67290027
tert-butyl 4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,3-dihydroisoindole-2-carboxylate
CID 59536692
3-[6-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]-3,4-dihydro-2H-quinolin-1-yl]propanoic acid
CID 53247301
2-[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid;hydrochloride
CID 68500104
5-[3-[2-(2,3-dihydroxypropyl)-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxypyridine-3-carbonitrile
CID 75301979
1-[2-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylindol-3-yl]ethyl]piperidine-4-carboxylic acid
CID 44549033
5-[4-(azetidin-1-ylmethyl)phenyl]-3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole
CID 141206756

Frequently Asked Questions

What is the IUPAC name of 2-[6-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethyl acetate?
The IUPAC name of 2-[6-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethyl acetate (CID 142792745) is 2-[6-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethyl acetate.
What is the SMILES notation for 2-[6-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethyl acetate?
The canonical SMILES for 2-[6-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethyl acetate is CC(=O)OCCN1CCc2c(ccc(-c3noc(-c4ccc(OC(C)C)c(Cl)c4)n3)c2C)C1.
What is the InChIKey of 2-[6-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethyl acetate?
The InChIKey is CJQNMSDTRFZKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O4/c1-15(2)32-23-8-6-18(13-22(23)26)25-27-24(28-33-25)21-7-5-19-14-29(11-12-31-17(4)30)10-9-20(19)16(21)3/h5-8,13,15H,9-12,14H2,1-4H3.
What are the key properties of 2-[6-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethyl acetate?
2-[6-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethyl acetate has a molecular weight of 469.97 g/mol, XLogP of 5.07, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethyl acetate is sourced from PubChem (CID 142792745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).