(3R)-3-[[3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-2,3-dihydroisoindol-1-one

C18H22N4O2 — CID 95225307

IUPAC(3R)-3-[[3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-2,3-dihydroisoindol-1-one
SMILESCN1CCC(Cc2noc(C[C@H]3NC(=O)c4ccccc43)n2)CC1
InChIInChI=1S/C18H22N4O2/c1-22-8-6-12(7-9-22)10-16-20-17(24-21-16)11-15-13-4-2-3-5-14(13)18(23)19-15/h2-5,12,15H,6-11H2,1H3,(H,19,23)/t15-/m1/s1
InChIKeyBPSJOXNQXCFCAM-OAHLLOKOSA-N
MW326.40 g/mol
LogP1.98
Rot. Bonds4

About (3R)-3-[[3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-2,3-dihydroisoindol-1-one

(3R)-3-[[3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-2,3-dihydroisoindol-1-one (PubChem CID 95225307) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is (3R)-3-[[3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name(3R)-3-[[3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-2,3-dihydroisoindol-1-one
PubChem CID95225307
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name(3R)-3-[[3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-2,3-dihydroisoindol-1-one
SMILESCN1CCC(Cc2noc(C[C@H]3NC(=O)c4ccccc43)n2)CC1
InChIInChI=1S/C18H22N4O2/c1-22-8-6-12(7-9-22)10-16-20-17(24-21-16)11-15-13-4-2-3-5-14(13)18(23)19-15/h2-5,12,15H,6-11H2,1H3,(H,19,23)/t15-/m1/s1
InChIKeyBPSJOXNQXCFCAM-OAHLLOKOSA-N
XLogP1.98
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[3-(1-methylimidazol-4-yl)-1,2,4-oxadiazol-5-yl]methyl]-2,3-dihydroisoindol-1-one
CID 45182687
3-[(1-methylpiperidin-4-yl)methyl]-5-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-1,2,4-oxadiazole
CID 72861115
(3R)-3-[[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]methyl]-2,3-dihydroisoindol-1-one
CID 97119830
3-[2-[3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]quinazolin-4-one
CID 56722649
4-[(1R)-1-[3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]-2H-phthalazin-1-one
CID 95218016
3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazole-5-carbaldehyde
CID 115080068
1-[3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 115080232
5-[2-(2-ethylimidazol-1-yl)ethyl]-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazole
CID 56701285
N-methyl-1-[3-[(1-methylpyrrolidin-3-yl)methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 115081022
(5R)-1-[(2-fluorophenyl)methyl]-5-[3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl]piperidin-2-one
CID 97118378
3-(quinolin-2-ylmethyl)-2,3-dihydroisoindol-1-one
CID 130474109
3-(cyclopentylmethyl)-2,3-dihydroisoindol-1-one
CID 171099763

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-2,3-dihydroisoindol-1-one?
The IUPAC name of (3R)-3-[[3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-2,3-dihydroisoindol-1-one (CID 95225307) is (3R)-3-[[3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for (3R)-3-[[3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-2,3-dihydroisoindol-1-one?
The canonical SMILES for (3R)-3-[[3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-2,3-dihydroisoindol-1-one is CN1CCC(Cc2noc(C[C@H]3NC(=O)c4ccccc43)n2)CC1.
What is the InChIKey of (3R)-3-[[3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-2,3-dihydroisoindol-1-one?
The InChIKey is BPSJOXNQXCFCAM-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-22-8-6-12(7-9-22)10-16-20-17(24-21-16)11-15-13-4-2-3-5-14(13)18(23)19-15/h2-5,12,15H,6-11H2,1H3,(H,19,23)/t15-/m1/s1.
What are the key properties of (3R)-3-[[3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-2,3-dihydroisoindol-1-one?
(3R)-3-[[3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-2,3-dihydroisoindol-1-one has a molecular weight of 326.40 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 95225307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).