2-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]benzo[de]isoquinoline-1,3-dione;hydrochloride

C26H26Cl3N3O2 — CID 16752492

IUPAC2-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]benzo[de]isoquinoline-1,3-dione;hydrochloride
SMILESCl.O=C1c2cccc3cccc(c23)C(=O)N1CCCCN1CCN(c2cccc(Cl)c2Cl)CC1
InChIInChI=1S/C26H25Cl2N3O2.ClH/c27-21-10-5-11-22(24(21)28)30-16-14-29(15-17-30)12-1-2-13-31-25(32)19-8-3-6-18-7-4-9-20(23(18)19)26(31)33;/h3-11H,1-2,12-17H2;1H
InChIKeyHXGMAEJDSSZFMG-UHFFFAOYSA-N
MW518.87 g/mol
LogP5.77
Rot. Bonds6

About 2-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]benzo[de]isoquinoline-1,3-dione;hydrochloride

2-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]benzo[de]isoquinoline-1,3-dione;hydrochloride (PubChem CID 16752492) has the molecular formula C26H26Cl3N3O2 and a molecular weight of 518.87 g/mol. Its IUPAC name is 2-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]benzo[de]isoquinoline-1,3-dione;hydrochloride.

Molecular Properties

Compound Name2-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]benzo[de]isoquinoline-1,3-dione;hydrochloride
PubChem CID16752492
Molecular FormulaC26H26Cl3N3O2
Molecular Weight518.87 g/mol
Exact Mass517.11
IUPAC Name2-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]benzo[de]isoquinoline-1,3-dione;hydrochloride
SMILESCl.O=C1c2cccc3cccc(c23)C(=O)N1CCCCN1CCN(c2cccc(Cl)c2Cl)CC1
InChIInChI=1S/C26H25Cl2N3O2.ClH/c27-21-10-5-11-22(24(21)28)30-16-14-29(15-17-30)12-1-2-13-31-25(32)19-8-3-6-18-7-4-9-20(23(18)19)26(31)33;/h3-11H,1-2,12-17H2;1H
InChIKeyHXGMAEJDSSZFMG-UHFFFAOYSA-N
XLogP5.77
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.87
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-3-methylideneisoindol-1-one
CID 123755399
2-[6-[4-(2-chlorophenyl)piperazin-1-yl]hexyl]isoindole-1,3-dione;hydrobromide
CID 24839637
2-[5-[4-(3-chlorophenyl)piperazin-1-yl]pentyl]benzo[de]isoquinoline-1,3-dione
CID 12965902
2-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]isoindole-1,3-dione;hydrochloride
CID 3088491
1-(3-pyrrolidin-1-ylpropyl)benzo[cd]indol-2-one
CID 116619002
1-(2,3-dichlorophenyl)-4-hexylpiperazine
CID 155107965
1-butyl-4-(2,3-dichlorophenyl)piperazine
CID 58358826
2-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-3-fluorobutyl]isoindole-1,3-dione
CID 53248155
2-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]isoindole-1,3-dione
CID 11774742
2-(3-piperazin-1-ylpropyl)benzo[de]isoquinoline-1,3-dione
CID 3435846
2-[2-[4-(2-chlorobenzoyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
CID 2870515
2-[4-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)butyl]benzo[de]isoquinoline-1,3-dione
CID 123466795

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]benzo[de]isoquinoline-1,3-dione;hydrochloride?
The IUPAC name of 2-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]benzo[de]isoquinoline-1,3-dione;hydrochloride (CID 16752492) is 2-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]benzo[de]isoquinoline-1,3-dione;hydrochloride.
What is the SMILES notation for 2-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]benzo[de]isoquinoline-1,3-dione;hydrochloride?
The canonical SMILES for 2-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]benzo[de]isoquinoline-1,3-dione;hydrochloride is Cl.O=C1c2cccc3cccc(c23)C(=O)N1CCCCN1CCN(c2cccc(Cl)c2Cl)CC1.
What is the InChIKey of 2-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]benzo[de]isoquinoline-1,3-dione;hydrochloride?
The InChIKey is HXGMAEJDSSZFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2N3O2.ClH/c27-21-10-5-11-22(24(21)28)30-16-14-29(15-17-30)12-1-2-13-31-25(32)19-8-3-6-18-7-4-9-20(23(18)19)26(31)33;/h3-11H,1-2,12-17H2;1H.
What are the key properties of 2-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]benzo[de]isoquinoline-1,3-dione;hydrochloride?
2-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]benzo[de]isoquinoline-1,3-dione;hydrochloride has a molecular weight of 518.87 g/mol, XLogP of 5.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]benzo[de]isoquinoline-1,3-dione;hydrochloride is sourced from PubChem (CID 16752492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).