1-(5,7-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-ethyl-1,2,4-oxadiazol-5-yl)propan-1-one

C18H23N3O2 — CID 155960679

IUPAC1-(5,7-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-ethyl-1,2,4-oxadiazol-5-yl)propan-1-one
SMILESCCc1noc(CCC(=O)N2CCc3c(C)cc(C)cc3C2)n1
InChIInChI=1S/C18H23N3O2/c1-4-16-19-17(23-20-16)5-6-18(22)21-8-7-15-13(3)9-12(2)10-14(15)11-21/h9-10H,4-8,11H2,1-3H3
InChIKeyRUNVHOPYKDMVMI-UHFFFAOYSA-N
MW313.40 g/mol
LogP2.77
Rot. Bonds4

About 1-(5,7-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-ethyl-1,2,4-oxadiazol-5-yl)propan-1-one

1-(5,7-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-ethyl-1,2,4-oxadiazol-5-yl)propan-1-one (PubChem CID 155960679) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 1-(5,7-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-ethyl-1,2,4-oxadiazol-5-yl)propan-1-one.

Molecular Properties

Compound Name1-(5,7-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-ethyl-1,2,4-oxadiazol-5-yl)propan-1-one
PubChem CID155960679
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name1-(5,7-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-ethyl-1,2,4-oxadiazol-5-yl)propan-1-one
SMILESCCc1noc(CCC(=O)N2CCc3c(C)cc(C)cc3C2)n1
InChIInChI=1S/C18H23N3O2/c1-4-16-19-17(23-20-16)5-6-18(22)21-8-7-15-13(3)9-12(2)10-14(15)11-21/h9-10H,4-8,11H2,1-3H3
InChIKeyRUNVHOPYKDMVMI-UHFFFAOYSA-N
XLogP2.77
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-ethyl-1,2,4-oxadiazol-5-yl)-1-[2-(2-fluorophenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]propan-1-one
CID 92628833
3-(3-ethyl-1,2,4-oxadiazol-5-yl)-1-[(3R)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 124965559
3-(3-ethyl-1,2,4-oxadiazol-5-yl)-1-[3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 110098062
4-(3-ethyl-1,2,4-oxadiazol-5-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one
CID 55835212
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CID 110246379
1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 31116300
3-(3-ethyl-1,2,4-oxadiazol-5-yl)-1-[3-[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]piperidin-1-yl]propan-1-one
CID 110264319
3-(3-ethyl-1,2,4-oxadiazol-5-yl)-1-[4-[5-(piperidine-1-carbonyl)-2-pyridinyl]piperidin-1-yl]propan-1-one
CID 92623338
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CID 52667639
N-[1-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)propanoyl]azepan-4-yl]-4-methyl-1,3-thiazole-5-carboxamide
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1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-(3-propyl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 62372529
3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 3747520

Frequently Asked Questions

What is the IUPAC name of 1-(5,7-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-ethyl-1,2,4-oxadiazol-5-yl)propan-1-one?
The IUPAC name of 1-(5,7-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-ethyl-1,2,4-oxadiazol-5-yl)propan-1-one (CID 155960679) is 1-(5,7-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-ethyl-1,2,4-oxadiazol-5-yl)propan-1-one.
What is the SMILES notation for 1-(5,7-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-ethyl-1,2,4-oxadiazol-5-yl)propan-1-one?
The canonical SMILES for 1-(5,7-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-ethyl-1,2,4-oxadiazol-5-yl)propan-1-one is CCc1noc(CCC(=O)N2CCc3c(C)cc(C)cc3C2)n1.
What is the InChIKey of 1-(5,7-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-ethyl-1,2,4-oxadiazol-5-yl)propan-1-one?
The InChIKey is RUNVHOPYKDMVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-4-16-19-17(23-20-16)5-6-18(22)21-8-7-15-13(3)9-12(2)10-14(15)11-21/h9-10H,4-8,11H2,1-3H3.
What are the key properties of 1-(5,7-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-ethyl-1,2,4-oxadiazol-5-yl)propan-1-one?
1-(5,7-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-ethyl-1,2,4-oxadiazol-5-yl)propan-1-one has a molecular weight of 313.40 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,7-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-ethyl-1,2,4-oxadiazol-5-yl)propan-1-one is sourced from PubChem (CID 155960679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).