4-[3-(2-piperazin-1-yl-4-pyridinyl)-1H-isoindol-5-yl]-1H-pyridin-2-one

C22H21N5O — CID 159102861

IUPAC4-[3-(2-piperazin-1-yl-4-pyridinyl)-1H-isoindol-5-yl]-1H-pyridin-2-one
SMILESO=c1cc(-c2ccc3c(c2)C(c2ccnc(N4CCNCC4)c2)=NC3)cc[nH]1
InChIInChI=1S/C22H21N5O/c28-21-13-16(3-6-25-21)15-1-2-18-14-26-22(19(18)11-15)17-4-5-24-20(12-17)27-9-7-23-8-10-27/h1-6,11-13,23H,7-10,14H2,(H,25,28)
InChIKeyXHVGGTHVLZURRL-UHFFFAOYSA-N
MW371.44 g/mol
LogP2.20
Rot. Bonds3

About 4-[3-(2-piperazin-1-yl-4-pyridinyl)-1H-isoindol-5-yl]-1H-pyridin-2-one

4-[3-(2-piperazin-1-yl-4-pyridinyl)-1H-isoindol-5-yl]-1H-pyridin-2-one (PubChem CID 159102861) has the molecular formula C22H21N5O and a molecular weight of 371.44 g/mol. Its IUPAC name is 4-[3-(2-piperazin-1-yl-4-pyridinyl)-1H-isoindol-5-yl]-1H-pyridin-2-one.

Molecular Properties

Compound Name4-[3-(2-piperazin-1-yl-4-pyridinyl)-1H-isoindol-5-yl]-1H-pyridin-2-one
PubChem CID159102861
Molecular FormulaC22H21N5O
Molecular Weight371.44 g/mol
Exact Mass371.17
IUPAC Name4-[3-(2-piperazin-1-yl-4-pyridinyl)-1H-isoindol-5-yl]-1H-pyridin-2-one
SMILESO=c1cc(-c2ccc3c(c2)C(c2ccnc(N4CCNCC4)c2)=NC3)cc[nH]1
InChIInChI=1S/C22H21N5O/c28-21-13-16(3-6-25-21)15-1-2-18-14-26-22(19(18)11-15)17-4-5-24-20(12-17)27-9-7-23-8-10-27/h1-6,11-13,23H,7-10,14H2,(H,25,28)
InChIKeyXHVGGTHVLZURRL-UHFFFAOYSA-N
XLogP2.20
TPSA73.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(azetidin-1-yl)-4-pyridinyl]-5-cyclopropyloxy-1H-isoindole
CID 159523081
1-[4-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]-2-pyridinyl]piperidine-4-carboxylic acid
CID 159477110
bis(4-[4-[6-(3-methoxypyrazin-2-yl)-3H-isoindol-1-yl]-2-pyridinyl]morpholine);3-[3-(2-morpholin-4-yl-4-pyridinyl)-1H-isoindol-5-yl]-1H-pyrazin-2-one
CID 158237842
1-[4-(3H-isoindol-1-yl)-2-pyridinyl]piperidin-4-ol
CID 158273269
1-[4-(4-chlorophenyl)-2-pyridinyl]piperazine
CID 171059987
[3-(2-morpholin-4-yl-4-pyridinyl)-1H-isoindol-5-yl]methanol
CID 158695124
4-[4-(5-phenyl-3H-isoindol-1-yl)-2-pyridinyl]morpholine
CID 157153991
3-[2-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-4-pyridinyl]-5-(1-methylpyrazol-4-yl)-1H-isoindole
CID 157070683
5-cyclopropyloxy-3-[2-(4,4-difluoropiperidin-1-yl)-4-pyridinyl]-1H-isoindole
CID 147891410
5-(2-piperazin-1-yl-4-pyridinyl)-2,3-dihydro-1-benzothiophene 1,1-dioxide
CID 167796693
1-[4-(1H-pyrazol-5-yl)-2-pyridinyl]piperazine
CID 105486911
4-[3-[4-[4-(3H-isoindol-1-yl)-2-pyridinyl]piperazin-1-yl]propyl]morpholine
CID 157491720

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-piperazin-1-yl-4-pyridinyl)-1H-isoindol-5-yl]-1H-pyridin-2-one?
The IUPAC name of 4-[3-(2-piperazin-1-yl-4-pyridinyl)-1H-isoindol-5-yl]-1H-pyridin-2-one (CID 159102861) is 4-[3-(2-piperazin-1-yl-4-pyridinyl)-1H-isoindol-5-yl]-1H-pyridin-2-one.
What is the SMILES notation for 4-[3-(2-piperazin-1-yl-4-pyridinyl)-1H-isoindol-5-yl]-1H-pyridin-2-one?
The canonical SMILES for 4-[3-(2-piperazin-1-yl-4-pyridinyl)-1H-isoindol-5-yl]-1H-pyridin-2-one is O=c1cc(-c2ccc3c(c2)C(c2ccnc(N4CCNCC4)c2)=NC3)cc[nH]1.
What is the InChIKey of 4-[3-(2-piperazin-1-yl-4-pyridinyl)-1H-isoindol-5-yl]-1H-pyridin-2-one?
The InChIKey is XHVGGTHVLZURRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O/c28-21-13-16(3-6-25-21)15-1-2-18-14-26-22(19(18)11-15)17-4-5-24-20(12-17)27-9-7-23-8-10-27/h1-6,11-13,23H,7-10,14H2,(H,25,28).
What are the key properties of 4-[3-(2-piperazin-1-yl-4-pyridinyl)-1H-isoindol-5-yl]-1H-pyridin-2-one?
4-[3-(2-piperazin-1-yl-4-pyridinyl)-1H-isoindol-5-yl]-1H-pyridin-2-one has a molecular weight of 371.44 g/mol, XLogP of 2.20, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-piperazin-1-yl-4-pyridinyl)-1H-isoindol-5-yl]-1H-pyridin-2-one is sourced from PubChem (CID 159102861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).