3-[2-[4-[(4-cyclopropyltriazol-1-yl)methyl]piperidin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one

C21H25N5O2 — CID 45172320

IUPAC3-[2-[4-[(4-cyclopropyltriazol-1-yl)methyl]piperidin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one
SMILESO=C1NC(CC(=O)N2CCC(Cn3cc(C4CC4)nn3)CC2)c2ccccc21
InChIInChI=1S/C21H25N5O2/c27-20(11-18-16-3-1-2-4-17(16)21(28)22-18)25-9-7-14(8-10-25)12-26-13-19(23-24-26)15-5-6-15/h1-4,13-15,18H,5-12H2,(H,22,28)
InChIKeySBNKFBHZOWLHQA-UHFFFAOYSA-N
MW379.46 g/mol
LogP2.27
Rot. Bonds5

About 3-[2-[4-[(4-cyclopropyltriazol-1-yl)methyl]piperidin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one

3-[2-[4-[(4-cyclopropyltriazol-1-yl)methyl]piperidin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one (PubChem CID 45172320) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is 3-[2-[4-[(4-cyclopropyltriazol-1-yl)methyl]piperidin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name3-[2-[4-[(4-cyclopropyltriazol-1-yl)methyl]piperidin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one
PubChem CID45172320
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name3-[2-[4-[(4-cyclopropyltriazol-1-yl)methyl]piperidin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one
SMILESO=C1NC(CC(=O)N2CCC(Cn3cc(C4CC4)nn3)CC2)c2ccccc21
InChIInChI=1S/C21H25N5O2/c27-20(11-18-16-3-1-2-4-17(16)21(28)22-18)25-9-7-14(8-10-25)12-26-13-19(23-24-26)15-5-6-15/h1-4,13-15,18H,5-12H2,(H,22,28)
InChIKeySBNKFBHZOWLHQA-UHFFFAOYSA-N
XLogP2.27
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[2-[4-[(4-cyclopropyltriazol-1-yl)methyl]piperidin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one with MolForge

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Related Compounds

(3S)-3-[2-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one
CID 42170229
(3S)-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one
CID 7660229
(3R)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one
CID 7677868
N-cycloheptyl-4-[(4-cyclopropyltriazol-1-yl)methyl]piperidine-1-carboxamide
CID 46999186
(3S)-3-[2-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one
CID 95399045
3-[2-oxo-2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethyl]-2,3-dihydroisoindol-1-one
CID 156609502
(3R)-3-[2-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one
CID 125170500
3-[2-oxo-2-(3-phenyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)ethyl]-2,3-dihydroisoindol-1-one
CID 45245107
3-[2-[(1R,5S)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one
CID 157020034
(3S)-3-[2-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one
CID 97496450
3-[2-oxo-2-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)ethyl]-2,3-dihydroisoindol-1-one
CID 169411144
(2S,3S)-2-amino-1-[4-[(4-cyclohexyltriazol-1-yl)methyl]piperidin-1-yl]-3-methylpentan-1-one
CID 46994272

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[(4-cyclopropyltriazol-1-yl)methyl]piperidin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one?
The IUPAC name of 3-[2-[4-[(4-cyclopropyltriazol-1-yl)methyl]piperidin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one (CID 45172320) is 3-[2-[4-[(4-cyclopropyltriazol-1-yl)methyl]piperidin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 3-[2-[4-[(4-cyclopropyltriazol-1-yl)methyl]piperidin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 3-[2-[4-[(4-cyclopropyltriazol-1-yl)methyl]piperidin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one is O=C1NC(CC(=O)N2CCC(Cn3cc(C4CC4)nn3)CC2)c2ccccc21.
What is the InChIKey of 3-[2-[4-[(4-cyclopropyltriazol-1-yl)methyl]piperidin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one?
The InChIKey is SBNKFBHZOWLHQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2/c27-20(11-18-16-3-1-2-4-17(16)21(28)22-18)25-9-7-14(8-10-25)12-26-13-19(23-24-26)15-5-6-15/h1-4,13-15,18H,5-12H2,(H,22,28).
What are the key properties of 3-[2-[4-[(4-cyclopropyltriazol-1-yl)methyl]piperidin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one?
3-[2-[4-[(4-cyclopropyltriazol-1-yl)methyl]piperidin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one has a molecular weight of 379.46 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[(4-cyclopropyltriazol-1-yl)methyl]piperidin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 45172320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).