2-[7-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]heptyl]isoindole-1,3-dione

C26H32ClN3O2 — CID 127029190

IUPAC2-[7-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]heptyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCCCCN1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H32ClN3O2/c27-22-12-10-21(11-13-22)20-29-18-16-28(17-19-29)14-6-2-1-3-7-15-30-25(31)23-8-4-5-9-24(23)26(30)32/h4-5,8-13H,1-3,6-7,14-20H2
InChIKeyKTVPGQALBIRYGL-UHFFFAOYSA-N
MW454.01 g/mol
LogP4.70
Rot. Bonds10

About 2-[7-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]heptyl]isoindole-1,3-dione

2-[7-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]heptyl]isoindole-1,3-dione (PubChem CID 127029190) has the molecular formula C26H32ClN3O2 and a molecular weight of 454.01 g/mol. Its IUPAC name is 2-[7-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]heptyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[7-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]heptyl]isoindole-1,3-dione
PubChem CID127029190
Molecular FormulaC26H32ClN3O2
Molecular Weight454.01 g/mol
Exact Mass453.22
IUPAC Name2-[7-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]heptyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCCCCN1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H32ClN3O2/c27-22-12-10-21(11-13-22)20-29-18-16-28(17-19-29)14-6-2-1-3-7-15-30-25(31)23-8-4-5-9-24(23)26(30)32/h4-5,8-13H,1-3,6-7,14-20H2
InChIKeyKTVPGQALBIRYGL-UHFFFAOYSA-N
XLogP4.70
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.01
LogP ≤ 54.70
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

1-Benzyl-4-(3-chlorobenzoyl)piperazine
CID 720140
2-[2-(1-Methyl-piperidin-4-yl)-ethyl]-isoindole-1,3-dione
CID 15153354
2-[2-(1-Piperidinyl)ethyl]-1H-isoindole-1,3(2H)-dione
CID 651476
2-Pyrrol4-[4-(2-chloro-phenyl)-piperazin-1-yl]-butylmorpho-isoindole-1,3-dione
CID 6425322
(4-chlorophenyl)-[(3S,4S)-3-phenyl-4-[(4-phenyl-1-piperidyl)methyl]pyrrolidin-1-yl]methanone
CID 489810
N-[(3-chlorophenyl)methyl]-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 2097228
2-[1-(3,4-dihydroisoquinolin-2(1H)-yl)-1-oxopropan-2-yl]-1H-isoindole-1,3(2H)-dione
CID 3134071
N-[(2-chlorophenyl)methyl]-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 3990198
[4-(4-Chloro-benzoyl)-piperidin-1-yl]-phenyl-methanone
CID 1437817
N-{4-[4-(diphenylmethyl)piperazin-1-yl]butyl}isoindolin-1,3-dione
CID 2822063
2-(2-(4-Benzylpiperazin-1-yl)ethyl)isoindoline-1,3-dione
CID 2823237
1-benzoyl-9b-(4-chlorophenyl)-1,2,3,9b-tetrahydro-5H-imidazo[2,1-a]isoindol-5-one
CID 3490267

Frequently Asked Questions

What is the IUPAC name of 2-[7-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]heptyl]isoindole-1,3-dione?
The IUPAC name of 2-[7-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]heptyl]isoindole-1,3-dione (CID 127029190) is 2-[7-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]heptyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[7-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]heptyl]isoindole-1,3-dione?
The canonical SMILES for 2-[7-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]heptyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCCCCCN1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-[7-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]heptyl]isoindole-1,3-dione?
The InChIKey is KTVPGQALBIRYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN3O2/c27-22-12-10-21(11-13-22)20-29-18-16-28(17-19-29)14-6-2-1-3-7-15-30-25(31)23-8-4-5-9-24(23)26(30)32/h4-5,8-13H,1-3,6-7,14-20H2.
What are the key properties of 2-[7-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]heptyl]isoindole-1,3-dione?
2-[7-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]heptyl]isoindole-1,3-dione has a molecular weight of 454.01 g/mol, XLogP of 4.70, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]heptyl]isoindole-1,3-dione is sourced from PubChem (CID 127029190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).