2-[5-[4-(3-chlorophenyl)piperazin-1-yl]pentyl]benzo[de]isoquinoline-1,3-dione

C27H28ClN3O2 — CID 12965902

IUPAC2-[5-[4-(3-chlorophenyl)piperazin-1-yl]pentyl]benzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3cccc(c23)C(=O)N1CCCCCN1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C27H28ClN3O2/c28-21-9-6-10-22(19-21)30-17-15-29(16-18-30)13-2-1-3-14-31-26(32)23-11-4-7-20-8-5-12-24(25(20)23)27(31)33/h4-12,19H,1-3,13-18H2
InChIKeyBRSWQJJEGMARJU-UHFFFAOYSA-N
MW461.99 g/mol
LogP5.08
Rot. Bonds7

About 2-[5-[4-(3-chlorophenyl)piperazin-1-yl]pentyl]benzo[de]isoquinoline-1,3-dione

2-[5-[4-(3-chlorophenyl)piperazin-1-yl]pentyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 12965902) has the molecular formula C27H28ClN3O2 and a molecular weight of 461.99 g/mol. Its IUPAC name is 2-[5-[4-(3-chlorophenyl)piperazin-1-yl]pentyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[5-[4-(3-chlorophenyl)piperazin-1-yl]pentyl]benzo[de]isoquinoline-1,3-dione
PubChem CID12965902
Molecular FormulaC27H28ClN3O2
Molecular Weight461.99 g/mol
Exact Mass461.19
IUPAC Name2-[5-[4-(3-chlorophenyl)piperazin-1-yl]pentyl]benzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3cccc(c23)C(=O)N1CCCCCN1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C27H28ClN3O2/c28-21-9-6-10-22(19-21)30-17-15-29(16-18-30)13-2-1-3-14-31-26(32)23-11-4-7-20-8-5-12-24(25(20)23)27(31)33/h4-12,19H,1-3,13-18H2
InChIKeyBRSWQJJEGMARJU-UHFFFAOYSA-N
XLogP5.08
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.99
LogP ≤ 55.08
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-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]benzo[de]isoquinoline-1,3-dione;hydrochloride
CID 16752492
2-[4-[4-(3-fluorophenyl)piperazin-1-yl]butyl]isoindole-1,3-dione
CID 146444216
2-[6-[4-(3-methoxyphenyl)piperazin-1-yl]hexyl]isoindole-1,3-dione
CID 164621183
4-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
CID 14086477
5-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylpentan-1-amine
CID 62424615
1-[6-[4-(4-methoxyphenyl)piperazin-1-yl]hexyl]benzo[cd]indol-2-one
CID 155516282
1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-fluoren-9-ylidenepyrrolidine-2,5-dione
CID 10815166
1-[6-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]hexyl]benzo[cd]indol-2-one
CID 155552799
2-(3-piperazin-1-ylpropyl)benzo[de]isoquinoline-1,3-dione
CID 3435846
2-[4-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)butyl]benzo[de]isoquinoline-1,3-dione
CID 123466795
(7aS)-2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 990015
2-[6-[4-(2-chlorophenyl)piperazin-1-yl]hexyl]isoindole-1,3-dione;hydrobromide
CID 24839637

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-(3-chlorophenyl)piperazin-1-yl]pentyl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[5-[4-(3-chlorophenyl)piperazin-1-yl]pentyl]benzo[de]isoquinoline-1,3-dione (CID 12965902) is 2-[5-[4-(3-chlorophenyl)piperazin-1-yl]pentyl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[5-[4-(3-chlorophenyl)piperazin-1-yl]pentyl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[5-[4-(3-chlorophenyl)piperazin-1-yl]pentyl]benzo[de]isoquinoline-1,3-dione is O=C1c2cccc3cccc(c23)C(=O)N1CCCCCN1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 2-[5-[4-(3-chlorophenyl)piperazin-1-yl]pentyl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is BRSWQJJEGMARJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O2/c28-21-9-6-10-22(19-21)30-17-15-29(16-18-30)13-2-1-3-14-31-26(32)23-11-4-7-20-8-5-12-24(25(20)23)27(31)33/h4-12,19H,1-3,13-18H2.
What are the key properties of 2-[5-[4-(3-chlorophenyl)piperazin-1-yl]pentyl]benzo[de]isoquinoline-1,3-dione?
2-[5-[4-(3-chlorophenyl)piperazin-1-yl]pentyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 461.99 g/mol, XLogP of 5.08, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-(3-chlorophenyl)piperazin-1-yl]pentyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 12965902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).