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

C25H28N4O2 — CID 38139731

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-[1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methanone
SMILESCc1cccc(-c2noc(CN3CCC(C(=O)N4CCc5ccccc5C4)CC3)n2)c1
InChIInChI=1S/C25H28N4O2/c1-18-5-4-8-21(15-18)24-26-23(31-27-24)17-28-12-9-20(10-13-28)25(30)29-14-11-19-6-2-3-7-22(19)16-29/h2-8,15,20H,9-14,16-17H2,1H3
InChIKeyREORUQAEODHIEA-UHFFFAOYSA-N
MW416.53 g/mol
LogP3.84
Rot. Bonds4

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

3,4-dihydro-1H-isoquinolin-2-yl-[1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methanone (PubChem CID 38139731) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-[1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-[1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methanone
PubChem CID38139731
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-[1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methanone
SMILESCc1cccc(-c2noc(CN3CCC(C(=O)N4CCc5ccccc5C4)CC3)n2)c1
InChIInChI=1S/C25H28N4O2/c1-18-5-4-8-21(15-18)24-26-23(31-27-24)17-28-12-9-20(10-13-28)25(30)29-14-11-19-6-2-3-7-22(19)16-29/h2-8,15,20H,9-14,16-17H2,1H3
InChIKeyREORUQAEODHIEA-UHFFFAOYSA-N
XLogP3.84
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 38143818
1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
CID 119904127
[1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 43929878
N-[(2-methylphenyl)methyl]-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 38139803
1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-phenylethyl)piperidine-4-carboxamide
CID 38139524
N-[3-(2-chlorophenyl)propyl]-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 38140582
1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-methylpropyl)piperidine-4-carboxamide
CID 38139465
ethyl 4-[1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carbonyl]piperazine-1-carboxylate
CID 38114906
1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(4-phenoxyphenyl)piperidine-4-carboxamide
CID 38139651
[(3R)-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-morpholin-4-ylmethanone
CID 51728064
1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[(4-methylphenyl)-phenylmethyl]piperidine-4-carboxamide
CID 43926889
3,4-dihydro-2H-quinolin-1-yl-[1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]methanone
CID 43930099

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methanone (CID 38139731) is 3,4-dihydro-1H-isoquinolin-2-yl-[1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-[1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-[1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methanone is Cc1cccc(-c2noc(CN3CCC(C(=O)N4CCc5ccccc5C4)CC3)n2)c1.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-[1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methanone?
The InChIKey is REORUQAEODHIEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2/c1-18-5-4-8-21(15-18)24-26-23(31-27-24)17-28-12-9-20(10-13-28)25(30)29-14-11-19-6-2-3-7-22(19)16-29/h2-8,15,20H,9-14,16-17H2,1H3.
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-[1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methanone?
3,4-dihydro-1H-isoquinolin-2-yl-[1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methanone has a molecular weight of 416.53 g/mol, XLogP of 3.84, 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-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methanone is sourced from PubChem (CID 38139731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).