3,4-dihydro-1H-isoquinolin-2-yl-[1-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]piperidin-4-yl]methanone

C21H28N4O2 — CID 47025103

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-[1-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]piperidin-4-yl]methanone
SMILESCCc1noc(C(C)N2CCC(C(=O)N3CCc4ccccc4C3)CC2)n1
InChIInChI=1S/C21H28N4O2/c1-3-19-22-20(27-23-19)15(2)24-11-9-17(10-12-24)21(26)25-13-8-16-6-4-5-7-18(16)14-25/h4-7,15,17H,3,8-14H2,1-2H3
InChIKeyAESBDPVYOVRLOL-UHFFFAOYSA-N
MW368.48 g/mol
LogP2.99
Rot. Bonds4

About 3,4-dihydro-1H-isoquinolin-2-yl-[1-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]piperidin-4-yl]methanone

3,4-dihydro-1H-isoquinolin-2-yl-[1-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]piperidin-4-yl]methanone (PubChem CID 47025103) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-[1-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-[1-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]piperidin-4-yl]methanone
PubChem CID47025103
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-[1-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]piperidin-4-yl]methanone
SMILESCCc1noc(C(C)N2CCC(C(=O)N3CCc4ccccc4C3)CC2)n1
InChIInChI=1S/C21H28N4O2/c1-3-19-22-20(27-23-19)15(2)24-11-9-17(10-12-24)21(26)25-13-8-16-6-4-5-7-18(16)14-25/h4-7,15,17H,3,8-14H2,1-2H3
InChIKeyAESBDPVYOVRLOL-UHFFFAOYSA-N
XLogP2.99
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[1-(4-benzylpiperidin-1-yl)ethyl]-3-ethyl-1,2,4-oxadiazole
CID 75805432
1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethanone
CID 17127006
3,4-dihydro-1H-isoquinolin-2-yl-[1-[2-methyl-5-(3-propyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-yl]piperidin-4-yl]methanone
CID 91950692
[1-[(1R)-1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]piperidin-4-yl]methanol
CID 94405866
2-amino-1-[4-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-2-phenylethanone
CID 119880668
1-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]pyrrolidine-3-carboxylic acid
CID 119904663
tert-butyl 4-[4-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]piperazine-1-carbonyl]piperidine-1-carboxylate
CID 42958503
2-[4-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]propanoic acid
CID 119135360
[4-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-(4-ethylphenyl)methanone
CID 42955070
cyclohexyl-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]methanone
CID 38382766
1-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]piperidine-4-carbonitrile
CID 48939790
(3S)-1-[(1S)-1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-N-phenylpyrrolidin-3-amine
CID 52872567

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[1-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]piperidin-4-yl]methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[1-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]piperidin-4-yl]methanone (CID 47025103) is 3,4-dihydro-1H-isoquinolin-2-yl-[1-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]piperidin-4-yl]methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-[1-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]piperidin-4-yl]methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-[1-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]piperidin-4-yl]methanone is CCc1noc(C(C)N2CCC(C(=O)N3CCc4ccccc4C3)CC2)n1.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-[1-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]piperidin-4-yl]methanone?
The InChIKey is AESBDPVYOVRLOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-3-19-22-20(27-23-19)15(2)24-11-9-17(10-12-24)21(26)25-13-8-16-6-4-5-7-18(16)14-25/h4-7,15,17H,3,8-14H2,1-2H3.
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-[1-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]piperidin-4-yl]methanone?
3,4-dihydro-1H-isoquinolin-2-yl-[1-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]piperidin-4-yl]methanone has a molecular weight of 368.48 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-[1-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]piperidin-4-yl]methanone is sourced from PubChem (CID 47025103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).