2-[9-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]nonyl]isoindole-1,3-dione

C28H36ClN3O2 — CID 127053246

IUPAC2-[9-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]nonyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCCCCCCN1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C28H36ClN3O2/c29-24-14-12-23(13-15-24)22-31-20-18-30(19-21-31)16-8-4-2-1-3-5-9-17-32-27(33)25-10-6-7-11-26(25)28(32)34/h6-7,10-15H,1-5,8-9,16-22H2
InChIKeyWQQOKRCSOQWISG-UHFFFAOYSA-N
MW482.07 g/mol
LogP5.48
Rot. Bonds12

About 2-[9-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]nonyl]isoindole-1,3-dione

2-[9-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]nonyl]isoindole-1,3-dione (PubChem CID 127053246) has the molecular formula C28H36ClN3O2 and a molecular weight of 482.07 g/mol. Its IUPAC name is 2-[9-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]nonyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[9-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]nonyl]isoindole-1,3-dione
PubChem CID127053246
Molecular FormulaC28H36ClN3O2
Molecular Weight482.07 g/mol
Exact Mass481.25
IUPAC Name2-[9-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]nonyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCCCCCCN1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C28H36ClN3O2/c29-24-14-12-23(13-15-24)22-31-20-18-30(19-21-31)16-8-4-2-1-3-5-9-17-32-27(33)25-10-6-7-11-26(25)28(32)34/h6-7,10-15H,1-5,8-9,16-22H2
InChIKeyWQQOKRCSOQWISG-UHFFFAOYSA-N
XLogP5.48
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.07
LogP ≤ 55.48
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-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethyl]isoindole-1,3-dione
CID 9390005
2-[6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione
CID 19325444
1-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propyl]indole-2,3-dione
CID 20502550
1-benzyl-4-(4-phenylbutyl)piperazine;2-[4-(4-phenylpiperazin-1-yl)butyl]isoindole-1,3-dione
CID 67835959
2-[6-[4-(2-chlorophenyl)piperazin-1-yl]hexyl]isoindole-1,3-dione;hydrobromide
CID 24839637
2-[11-(4-benzylpiperazin-1-yl)-11-oxoundecyl]isoindole-1,3-dione
CID 3365710
2-(12-morpholin-4-yldodecyl)isoindole-1,3-dione
CID 56974133
2-(3-pyrrolidin-1-ylpropyl)isoindole-1,3-dione
CID 12612173
2-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]isoindole-1,3-dione;hydrochloride
CID 3088495
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-[3-(4-acetylpiperazin-1-yl)propyl]isoindole-1,3-dione
CID 29230770
2-(8-bromooctyl)isoindole-1,3-dione;2-(8-piperidin-1-yloctyl)isoindole-1,3-dione
CID 19933508

Frequently Asked Questions

What is the IUPAC name of 2-[9-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]nonyl]isoindole-1,3-dione?
The IUPAC name of 2-[9-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]nonyl]isoindole-1,3-dione (CID 127053246) is 2-[9-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]nonyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[9-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]nonyl]isoindole-1,3-dione?
The canonical SMILES for 2-[9-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]nonyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCCCCCCCN1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-[9-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]nonyl]isoindole-1,3-dione?
The InChIKey is WQQOKRCSOQWISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClN3O2/c29-24-14-12-23(13-15-24)22-31-20-18-30(19-21-31)16-8-4-2-1-3-5-9-17-32-27(33)25-10-6-7-11-26(25)28(32)34/h6-7,10-15H,1-5,8-9,16-22H2.
What are the key properties of 2-[9-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]nonyl]isoindole-1,3-dione?
2-[9-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]nonyl]isoindole-1,3-dione has a molecular weight of 482.07 g/mol, XLogP of 5.48, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]nonyl]isoindole-1,3-dione is sourced from PubChem (CID 127053246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).