4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[(2-chlorophenyl)methyl]isoindole-1,3-dione

C27H24ClN3O4 — CID 56860816

IUPAC4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[(2-chlorophenyl)methyl]isoindole-1,3-dione
SMILESO=C1c2cccc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)c2C(=O)N1Cc1ccccc1Cl
InChIInChI=1S/C27H24ClN3O4/c28-21-6-2-1-4-19(21)16-31-26(32)20-5-3-7-22(25(20)27(31)33)30-12-10-29(11-13-30)15-18-8-9-23-24(14-18)35-17-34-23/h1-9,14H,10-13,15-17H2
InChIKeyXYQHCRMEIKHOPJ-UHFFFAOYSA-N
MW489.96 g/mol
LogP4.19
Rot. Bonds5

About 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[(2-chlorophenyl)methyl]isoindole-1,3-dione

4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[(2-chlorophenyl)methyl]isoindole-1,3-dione (PubChem CID 56860816) has the molecular formula C27H24ClN3O4 and a molecular weight of 489.96 g/mol. Its IUPAC name is 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[(2-chlorophenyl)methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[(2-chlorophenyl)methyl]isoindole-1,3-dione
PubChem CID56860816
Molecular FormulaC27H24ClN3O4
Molecular Weight489.96 g/mol
Exact Mass489.15
IUPAC Name4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[(2-chlorophenyl)methyl]isoindole-1,3-dione
SMILESO=C1c2cccc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)c2C(=O)N1Cc1ccccc1Cl
InChIInChI=1S/C27H24ClN3O4/c28-21-6-2-1-4-19(21)16-31-26(32)20-5-3-7-22(25(20)27(31)33)30-12-10-29(11-13-30)15-18-8-9-23-24(14-18)35-17-34-23/h1-9,14H,10-13,15-17H2
InChIKeyXYQHCRMEIKHOPJ-UHFFFAOYSA-N
XLogP4.19
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.96
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-chlorophenyl)methyl]-4-(4-cyclopentylpiperazin-1-yl)isoindole-1,3-dione
CID 42484756
2-(1,3-benzodioxol-5-ylmethyl)-4-[4-(4-phenylpiperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
CID 45221320
2-[(2-fluorophenyl)methyl]-4-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]isoindole-1,3-dione
CID 42481187
4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[(3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione
CID 58295952
4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-[(4-methoxyphenyl)methyl]isoindole-1,3-dione
CID 42381762
1-[2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
CID 45215778
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-chloro-11H-benzo[b][1,4]benzodiazepine
CID 67759490
N-benzyl-1-[2-[(2-chlorophenyl)methyl]-1,3-dioxoisoindol-4-yl]-N-(2-hydroxyethyl)piperidine-4-carboxamide
CID 45180898
2-(1,3-benzodioxol-5-ylmethyl)benzo[de]isoquinoline-1,3-dione
CID 2853218
4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]isoindole-1,3-dione
CID 28881531
2-[2-(3-fluorophenyl)ethyl]-4-[4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]isoindole-1,3-dione
CID 26277146
4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-(thiophen-3-ylmethyl)isoindole-1,3-dione
CID 42485012

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[(2-chlorophenyl)methyl]isoindole-1,3-dione?
The IUPAC name of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[(2-chlorophenyl)methyl]isoindole-1,3-dione (CID 56860816) is 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[(2-chlorophenyl)methyl]isoindole-1,3-dione.
What is the SMILES notation for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[(2-chlorophenyl)methyl]isoindole-1,3-dione?
The canonical SMILES for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[(2-chlorophenyl)methyl]isoindole-1,3-dione is O=C1c2cccc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)c2C(=O)N1Cc1ccccc1Cl.
What is the InChIKey of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[(2-chlorophenyl)methyl]isoindole-1,3-dione?
The InChIKey is XYQHCRMEIKHOPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN3O4/c28-21-6-2-1-4-19(21)16-31-26(32)20-5-3-7-22(25(20)27(31)33)30-12-10-29(11-13-30)15-18-8-9-23-24(14-18)35-17-34-23/h1-9,14H,10-13,15-17H2.
What are the key properties of 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[(2-chlorophenyl)methyl]isoindole-1,3-dione?
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[(2-chlorophenyl)methyl]isoindole-1,3-dione has a molecular weight of 489.96 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[(2-chlorophenyl)methyl]isoindole-1,3-dione is sourced from PubChem (CID 56860816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).