2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C24H33N3O3 — CID 11575967

IUPAC2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCOc1ccccc1N1CCN(CCCN2C(=O)C3CC(C)=C(C)CC3C2=O)CC1
InChIInChI=1S/C24H33N3O3/c1-17-15-19-20(16-18(17)2)24(29)27(23(19)28)10-6-9-25-11-13-26(14-12-25)21-7-4-5-8-22(21)30-3/h4-5,7-8,19-20H,6,9-16H2,1-3H3
InChIKeyRXDGBWJOVMTWQH-UHFFFAOYSA-N
MW411.55 g/mol
LogP2.94
Rot. Bonds6

About 2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 11575967) has the molecular formula C24H33N3O3 and a molecular weight of 411.55 g/mol. Its IUPAC name is 2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID11575967
Molecular FormulaC24H33N3O3
Molecular Weight411.55 g/mol
Exact Mass411.25
IUPAC Name2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCOc1ccccc1N1CCN(CCCN2C(=O)C3CC(C)=C(C)CC3C2=O)CC1
InChIInChI=1S/C24H33N3O3/c1-17-15-19-20(16-18(17)2)24(29)27(23(19)28)10-6-9-25-11-13-26(14-12-25)21-7-4-5-8-22(21)30-3/h4-5,7-8,19-20H,6,9-16H2,1-3H3
InChIKeyRXDGBWJOVMTWQH-UHFFFAOYSA-N
XLogP2.94
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 52.94
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'}

Analyze 2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione with MolForge

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

Launch Full Analysis

Related Compounds

2-[7-[4-(2-methoxyphenyl)piperazin-1-yl]heptyl]isoindole-1,3-dione
CID 139959232
1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-(2-methylprop-2-enyl)pyrrolidine-2,5-dione
CID 11315538
3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,5-dimethyl-4a,9b-dihydropyrimido[5,4-b]indole-2,4-dione
CID 44586692
3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-amine
CID 10467259
1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyrrolidin-2-one
CID 47520269
1-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-3,4-dimethylpyrrolidine-2,5-dione
CID 11440314
2-[3-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]isoindole-1,3-dione
CID 10692180
2-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 10390763
2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 6463467
1-[3-(4-benzylpiperidin-1-yl)propyl]-4-(2-methoxyphenyl)piperazine
CID 127033889
1-(2-methoxyphenyl)-4-pent-4-ynylpiperazine
CID 112548439
2-ethyl-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]phthalazine-1,4-dione
CID 110184124

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 11575967) is 2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is COc1ccccc1N1CCN(CCCN2C(=O)C3CC(C)=C(C)CC3C2=O)CC1.
What is the InChIKey of 2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is RXDGBWJOVMTWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O3/c1-17-15-19-20(16-18(17)2)24(29)27(23(19)28)10-6-9-25-11-13-26(14-12-25)21-7-4-5-8-22(21)30-3/h4-5,7-8,19-20H,6,9-16H2,1-3H3.
What are the key properties of 2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 411.55 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 11575967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).