2-[3-[4-(3,4-dimethylphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol

C23H31N3O2 — CID 90716586

IUPAC2-[3-[4-(3,4-dimethylphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol
SMILESCc1ccc(N2CCN(CCCn3c(O)c4c(c3O)CC=CC4)CC2)cc1C
InChIInChI=1S/C23H31N3O2/c1-17-8-9-19(16-18(17)2)25-14-12-24(13-15-25)10-5-11-26-22(27)20-6-3-4-7-21(20)23(26)28/h3-4,8-9,16,27-28H,5-7,10-15H2,1-2H3
InChIKeyVILOWVOBQQMHJW-UHFFFAOYSA-N
MW381.52 g/mol
LogP3.38
Rot. Bonds5

About 2-[3-[4-(3,4-dimethylphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol

2-[3-[4-(3,4-dimethylphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol (PubChem CID 90716586) has the molecular formula C23H31N3O2 and a molecular weight of 381.52 g/mol. Its IUPAC name is 2-[3-[4-(3,4-dimethylphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol.

Molecular Properties

Compound Name2-[3-[4-(3,4-dimethylphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol
PubChem CID90716586
Molecular FormulaC23H31N3O2
Molecular Weight381.52 g/mol
Exact Mass381.24
IUPAC Name2-[3-[4-(3,4-dimethylphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol
SMILESCc1ccc(N2CCN(CCCn3c(O)c4c(c3O)CC=CC4)CC2)cc1C
InChIInChI=1S/C23H31N3O2/c1-17-8-9-19(16-18(17)2)25-14-12-24(13-15-25)10-5-11-26-22(27)20-6-3-4-7-21(20)23(26)28/h3-4,8-9,16,27-28H,5-7,10-15H2,1-2H3
InChIKeyVILOWVOBQQMHJW-UHFFFAOYSA-N
XLogP3.38
TPSA51.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[3-[4-(3,4-dimethylphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol 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-[3-[4-(3,4-dimethylphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol?
The IUPAC name of 2-[3-[4-(3,4-dimethylphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol (CID 90716586) is 2-[3-[4-(3,4-dimethylphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol.
What is the SMILES notation for 2-[3-[4-(3,4-dimethylphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol?
The canonical SMILES for 2-[3-[4-(3,4-dimethylphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol is Cc1ccc(N2CCN(CCCn3c(O)c4c(c3O)CC=CC4)CC2)cc1C.
What is the InChIKey of 2-[3-[4-(3,4-dimethylphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol?
The InChIKey is VILOWVOBQQMHJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O2/c1-17-8-9-19(16-18(17)2)25-14-12-24(13-15-25)10-5-11-26-22(27)20-6-3-4-7-21(20)23(26)28/h3-4,8-9,16,27-28H,5-7,10-15H2,1-2H3.
What are the key properties of 2-[3-[4-(3,4-dimethylphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol?
2-[3-[4-(3,4-dimethylphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol has a molecular weight of 381.52 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(3,4-dimethylphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol is sourced from PubChem (CID 90716586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).