2-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C23H31N3O3 — CID 4875402

IUPAC2-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCc1cccc(N2CCN(C(=O)CCN3C(=O)C4CCCCC4C3=O)CC2)c1C
InChIInChI=1S/C23H31N3O3/c1-16-6-5-9-20(17(16)2)24-12-14-25(15-13-24)21(27)10-11-26-22(28)18-7-3-4-8-19(18)23(26)29/h5-6,9,18-19H,3-4,7-8,10-15H2,1-2H3
InChIKeyKJUJXYXLZKIHKC-UHFFFAOYSA-N
MW397.52 g/mol
LogP2.52
Rot. Bonds4

About 2-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

2-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 4875402) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is 2-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID4875402
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC Name2-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCc1cccc(N2CCN(C(=O)CCN3C(=O)C4CCCCC4C3=O)CC2)c1C
InChIInChI=1S/C23H31N3O3/c1-16-6-5-9-20(17(16)2)24-12-14-25(15-13-24)21(27)10-11-26-22(28)18-7-3-4-8-19(18)23(26)29/h5-6,9,18-19H,3-4,7-8,10-15H2,1-2H3
InChIKeyKJUJXYXLZKIHKC-UHFFFAOYSA-N
XLogP2.52
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3aS,7aR)-2-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7923175
3-(cycloheptylamino)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-1-one
CID 109029569
(3aS,7aS)-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7974830
3-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-4aH-quinazoline-2,4-dione
CID 78312698
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-morpholin-4-ylpropan-1-one
CID 110688452
2-[3-(4-benzoylpiperazin-1-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 4803502
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2,3-dimethylphenyl)-N-methylpropanamide
CID 98457853
2-[3-(azocan-1-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 78771091
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
CID 109011710
N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]cyclopentanecarboxamide
CID 38021617
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]butane-1,3-dione
CID 18073226
5-bromo-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]pentan-1-one
CID 67721117

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 4875402) is 2-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is Cc1cccc(N2CCN(C(=O)CCN3C(=O)C4CCCCC4C3=O)CC2)c1C.
What is the InChIKey of 2-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is KJUJXYXLZKIHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-16-6-5-9-20(17(16)2)24-12-14-25(15-13-24)21(27)10-11-26-22(28)18-7-3-4-8-19(18)23(26)29/h5-6,9,18-19H,3-4,7-8,10-15H2,1-2H3.
What are the key properties of 2-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 397.52 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 4875402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).