2-[(3S)-2-[(5-chloro-1-methylimidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-ethyl-1,3,4-oxadiazole

C18H20ClN5O — CID 52537868

IUPAC2-[(3S)-2-[(5-chloro-1-methylimidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-ethyl-1,3,4-oxadiazole
SMILESCCc1nnc([C@@H]2Cc3ccccc3CN2Cc2ncc(Cl)n2C)o1
InChIInChI=1S/C18H20ClN5O/c1-3-17-21-22-18(25-17)14-8-12-6-4-5-7-13(12)10-24(14)11-16-20-9-15(19)23(16)2/h4-7,9,14H,3,8,10-11H2,1-2H3/t14-/m0/s1
InChIKeyFNJDMGZBBIMKFQ-AWEZNQCLSA-N
MW357.85 g/mol
LogP3.32
Rot. Bonds4

About 2-[(3S)-2-[(5-chloro-1-methylimidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-ethyl-1,3,4-oxadiazole

2-[(3S)-2-[(5-chloro-1-methylimidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-ethyl-1,3,4-oxadiazole (PubChem CID 52537868) has the molecular formula C18H20ClN5O and a molecular weight of 357.85 g/mol. Its IUPAC name is 2-[(3S)-2-[(5-chloro-1-methylimidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-ethyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(3S)-2-[(5-chloro-1-methylimidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-ethyl-1,3,4-oxadiazole
PubChem CID52537868
Molecular FormulaC18H20ClN5O
Molecular Weight357.85 g/mol
Exact Mass357.14
IUPAC Name2-[(3S)-2-[(5-chloro-1-methylimidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-ethyl-1,3,4-oxadiazole
SMILESCCc1nnc([C@@H]2Cc3ccccc3CN2Cc2ncc(Cl)n2C)o1
InChIInChI=1S/C18H20ClN5O/c1-3-17-21-22-18(25-17)14-8-12-6-4-5-7-13(12)10-24(14)11-16-20-9-15(19)23(16)2/h4-7,9,14H,3,8,10-11H2,1-2H3/t14-/m0/s1
InChIKeyFNJDMGZBBIMKFQ-AWEZNQCLSA-N
XLogP3.32
TPSA59.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.85
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(3S)-2-[(5-chloro-1-methylimidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-ethyl-1,3,4-oxadiazole with MolForge

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Related Compounds

2-[(3R)-2-[(5-chlorothiadiazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-ethyl-1,3,4-oxadiazole
CID 95279393
2-[3-(5-ethyl-1,3,4-oxadiazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]acetonitrile
CID 51085970
2-[2-[2-(2-methoxyphenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-methyl-1,3,4-oxadiazole
CID 126787316
2-[[3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-1,3-benzoxazole
CID 51085966
2-[(3S)-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-methyl-1,3,4-oxadiazole
CID 96997094
2-[(3S)-2-[2-(2,6-dimethylphenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-methyl-1,3,4-oxadiazole
CID 129403045
2-methyl-5-[(3S)-2-[2-(4-methylphenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-3-yl]-1,3,4-oxadiazole
CID 52538083
2-[[(3S)-3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]pyrimidin-4-amine
CID 124575977
2-methyl-5-[2-[(3-methyl-1,2-oxazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-1,3,4-oxadiazole
CID 51085957
3-[2-[(3R)-3-(5-methyl-1,3,4-oxadiazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethoxy]benzonitrile
CID 52537876
2-[2-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-methyl-1,3,4-oxadiazole
CID 87011107
2-[(3R)-2-(5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3,4-dihydro-1H-isoquinolin-3-yl]-5-methyl-1,3,4-oxadiazole
CID 52538369

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-2-[(5-chloro-1-methylimidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-ethyl-1,3,4-oxadiazole?
The IUPAC name of 2-[(3S)-2-[(5-chloro-1-methylimidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-ethyl-1,3,4-oxadiazole (CID 52537868) is 2-[(3S)-2-[(5-chloro-1-methylimidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-ethyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(3S)-2-[(5-chloro-1-methylimidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-ethyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[(3S)-2-[(5-chloro-1-methylimidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-ethyl-1,3,4-oxadiazole is CCc1nnc([C@@H]2Cc3ccccc3CN2Cc2ncc(Cl)n2C)o1.
What is the InChIKey of 2-[(3S)-2-[(5-chloro-1-methylimidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-ethyl-1,3,4-oxadiazole?
The InChIKey is FNJDMGZBBIMKFQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H20ClN5O/c1-3-17-21-22-18(25-17)14-8-12-6-4-5-7-13(12)10-24(14)11-16-20-9-15(19)23(16)2/h4-7,9,14H,3,8,10-11H2,1-2H3/t14-/m0/s1.
What are the key properties of 2-[(3S)-2-[(5-chloro-1-methylimidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-ethyl-1,3,4-oxadiazole?
2-[(3S)-2-[(5-chloro-1-methylimidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-ethyl-1,3,4-oxadiazole has a molecular weight of 357.85 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-2-[(5-chloro-1-methylimidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-5-ethyl-1,3,4-oxadiazole is sourced from PubChem (CID 52537868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).