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

C24H31N3O2 — CID 91300480

IUPAC2-[3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol
SMILESOc1c2c(c(O)n1CCCN1CCN(CC=Cc3ccccc3)CC1)CC=CC2
InChIInChI=1S/C24H31N3O2/c28-23-21-11-4-5-12-22(21)24(29)27(23)15-7-14-26-18-16-25(17-19-26)13-6-10-20-8-2-1-3-9-20/h1-6,8-10,28-29H,7,11-19H2
InChIKeyGLTVAQWFSFYRTD-UHFFFAOYSA-N
MW393.53 g/mol
LogP3.28
Rot. Bonds7

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

2-[3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol (PubChem CID 91300480) has the molecular formula C24H31N3O2 and a molecular weight of 393.53 g/mol. Its IUPAC name is 2-[3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol.

Molecular Properties

Compound Name2-[3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol
PubChem CID91300480
Molecular FormulaC24H31N3O2
Molecular Weight393.53 g/mol
Exact Mass393.24
IUPAC Name2-[3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol
SMILESOc1c2c(c(O)n1CCCN1CCN(CC=Cc3ccccc3)CC1)CC=CC2
InChIInChI=1S/C24H31N3O2/c28-23-21-11-4-5-12-22(21)24(29)27(23)15-7-14-26-18-16-25(17-19-26)13-6-10-20-8-2-1-3-9-20/h1-6,8-10,28-29H,7,11-19H2
InChIKeyGLTVAQWFSFYRTD-UHFFFAOYSA-N
XLogP3.28
TPSA51.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol?
The IUPAC name of 2-[3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol (CID 91300480) is 2-[3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol.
What is the SMILES notation for 2-[3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol?
The canonical SMILES for 2-[3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol is Oc1c2c(c(O)n1CCCN1CCN(CC=Cc3ccccc3)CC1)CC=CC2.
What is the InChIKey of 2-[3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol?
The InChIKey is GLTVAQWFSFYRTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O2/c28-23-21-11-4-5-12-22(21)24(29)27(23)15-7-14-26-18-16-25(17-19-26)13-6-10-20-8-2-1-3-9-20/h1-6,8-10,28-29H,7,11-19H2.
What are the key properties of 2-[3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol?
2-[3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol has a molecular weight of 393.53 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol is sourced from PubChem (CID 91300480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).