2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C23H29N3O4 — CID 6463467

IUPAC2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCOc1ccccc1N1CCN(C(=O)CCCN2C(=O)C3CC=CCC3C2=O)CC1
InChIInChI=1S/C23H29N3O4/c1-30-20-10-5-4-9-19(20)24-13-15-25(16-14-24)21(27)11-6-12-26-22(28)17-7-2-3-8-18(17)23(26)29/h2-5,9-10,17-18H,6-8,11-16H2,1H3
InChIKeyKEMCGPFFGRRWRJ-UHFFFAOYSA-N
MW411.50 g/mol
LogP2.08
Rot. Bonds6

About 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 6463467) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID6463467
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Name2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCOc1ccccc1N1CCN(C(=O)CCCN2C(=O)C3CC=CCC3C2=O)CC1
InChIInChI=1S/C23H29N3O4/c1-30-20-10-5-4-9-19(20)24-13-15-25(16-14-24)21(27)11-6-12-26-22(28)17-7-2-3-8-18(17)23(26)29/h2-5,9-10,17-18H,6-8,11-16H2,1H3
InChIKeyKEMCGPFFGRRWRJ-UHFFFAOYSA-N
XLogP2.08
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione
CID 3367410
1-[4-(2-methoxyphenyl)piperazin-1-yl]octadecan-1-one
CID 156635306
2-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 4810972
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one
CID 110688170
(3aR,7aS)-2-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 9372112
(3aS,7aR)-2-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7923175
2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11575967
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(3-methoxypropylamino)propan-1-one
CID 109015536
4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-1,4-benzothiazin-3-one
CID 9033998
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108941985
(3aS,7aS)-2-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 8581240
(3aS,7aS)-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 92543665

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 6463467) is 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is COc1ccccc1N1CCN(C(=O)CCCN2C(=O)C3CC=CCC3C2=O)CC1.
What is the InChIKey of 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is KEMCGPFFGRRWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-30-20-10-5-4-9-19(20)24-13-15-25(16-14-24)21(27)11-6-12-26-22(28)17-7-2-3-8-18(17)23(26)29/h2-5,9-10,17-18H,6-8,11-16H2,1H3.
What are the key properties of 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 411.50 g/mol, XLogP of 2.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 6463467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).