2-[5-(4-acetylpiperazin-1-yl)-3-pyridinyl]-5-chloro-3,3-dimethylisoindol-1-one

C21H23ClN4O2 — CID 86686014

IUPAC2-[5-(4-acetylpiperazin-1-yl)-3-pyridinyl]-5-chloro-3,3-dimethylisoindol-1-one
SMILESCC(=O)N1CCN(c2cncc(N3C(=O)c4ccc(Cl)cc4C3(C)C)c2)CC1
InChIInChI=1S/C21H23ClN4O2/c1-14(27)24-6-8-25(9-7-24)16-11-17(13-23-12-16)26-20(28)18-5-4-15(22)10-19(18)21(26,2)3/h4-5,10-13H,6-9H2,1-3H3
InChIKeyOJUCGPLOGDSVSR-UHFFFAOYSA-N
MW398.89 g/mol
LogP3.30
Rot. Bonds2

About 2-[5-(4-acetylpiperazin-1-yl)-3-pyridinyl]-5-chloro-3,3-dimethylisoindol-1-one

2-[5-(4-acetylpiperazin-1-yl)-3-pyridinyl]-5-chloro-3,3-dimethylisoindol-1-one (PubChem CID 86686014) has the molecular formula C21H23ClN4O2 and a molecular weight of 398.89 g/mol. Its IUPAC name is 2-[5-(4-acetylpiperazin-1-yl)-3-pyridinyl]-5-chloro-3,3-dimethylisoindol-1-one.

Molecular Properties

Compound Name2-[5-(4-acetylpiperazin-1-yl)-3-pyridinyl]-5-chloro-3,3-dimethylisoindol-1-one
PubChem CID86686014
Molecular FormulaC21H23ClN4O2
Molecular Weight398.89 g/mol
Exact Mass398.15
IUPAC Name2-[5-(4-acetylpiperazin-1-yl)-3-pyridinyl]-5-chloro-3,3-dimethylisoindol-1-one
SMILESCC(=O)N1CCN(c2cncc(N3C(=O)c4ccc(Cl)cc4C3(C)C)c2)CC1
InChIInChI=1S/C21H23ClN4O2/c1-14(27)24-6-8-25(9-7-24)16-11-17(13-23-12-16)26-20(28)18-5-4-15(22)10-19(18)21(26,2)3/h4-5,10-13H,6-9H2,1-3H3
InChIKeyOJUCGPLOGDSVSR-UHFFFAOYSA-N
XLogP3.30
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[5-(4-acetylpiperazin-1-yl)-3-pyridinyl]-5-chloro-3,3-dimethylisoindol-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-acetylpiperazin-1-yl)-3-pyridinyl]-5-chloro-3,3-dimethylisoindol-1-one?
The IUPAC name of 2-[5-(4-acetylpiperazin-1-yl)-3-pyridinyl]-5-chloro-3,3-dimethylisoindol-1-one (CID 86686014) is 2-[5-(4-acetylpiperazin-1-yl)-3-pyridinyl]-5-chloro-3,3-dimethylisoindol-1-one.
What is the SMILES notation for 2-[5-(4-acetylpiperazin-1-yl)-3-pyridinyl]-5-chloro-3,3-dimethylisoindol-1-one?
The canonical SMILES for 2-[5-(4-acetylpiperazin-1-yl)-3-pyridinyl]-5-chloro-3,3-dimethylisoindol-1-one is CC(=O)N1CCN(c2cncc(N3C(=O)c4ccc(Cl)cc4C3(C)C)c2)CC1.
What is the InChIKey of 2-[5-(4-acetylpiperazin-1-yl)-3-pyridinyl]-5-chloro-3,3-dimethylisoindol-1-one?
The InChIKey is OJUCGPLOGDSVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O2/c1-14(27)24-6-8-25(9-7-24)16-11-17(13-23-12-16)26-20(28)18-5-4-15(22)10-19(18)21(26,2)3/h4-5,10-13H,6-9H2,1-3H3.
What are the key properties of 2-[5-(4-acetylpiperazin-1-yl)-3-pyridinyl]-5-chloro-3,3-dimethylisoindol-1-one?
2-[5-(4-acetylpiperazin-1-yl)-3-pyridinyl]-5-chloro-3,3-dimethylisoindol-1-one has a molecular weight of 398.89 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-acetylpiperazin-1-yl)-3-pyridinyl]-5-chloro-3,3-dimethylisoindol-1-one is sourced from PubChem (CID 86686014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).