2-[4-[4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)piperazin-1-yl]butyl]isoindole-1,3-dione

C25H31N3O2 — CID 143612788

IUPAC2-[4-[4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)piperazin-1-yl]butyl]isoindole-1,3-dione
SMILESCC1(C)C=CC=C(N2CCN(CCCCN3C(=O)c4ccccc4C3=O)CC2)C=C1
InChIInChI=1S/C25H31N3O2/c1-25(2)12-7-8-20(11-13-25)27-18-16-26(17-19-27)14-5-6-15-28-23(29)21-9-3-4-10-22(21)24(28)30/h3-4,7-13H,5-6,14-19H2,1-2H3
InChIKeyGNSHQJSCUMFCOF-UHFFFAOYSA-N
MW405.54 g/mol
LogP3.72
Rot. Bonds6

About 2-[4-[4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)piperazin-1-yl]butyl]isoindole-1,3-dione

2-[4-[4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)piperazin-1-yl]butyl]isoindole-1,3-dione (PubChem CID 143612788) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is 2-[4-[4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)piperazin-1-yl]butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)piperazin-1-yl]butyl]isoindole-1,3-dione
PubChem CID143612788
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC Name2-[4-[4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)piperazin-1-yl]butyl]isoindole-1,3-dione
SMILESCC1(C)C=CC=C(N2CCN(CCCCN3C(=O)c4ccccc4C3=O)CC2)C=C1
InChIInChI=1S/C25H31N3O2/c1-25(2)12-7-8-20(11-13-25)27-18-16-26(17-19-27)14-5-6-15-28-23(29)21-9-3-4-10-22(21)24(28)30/h3-4,7-13H,5-6,14-19H2,1-2H3
InChIKeyGNSHQJSCUMFCOF-UHFFFAOYSA-N
XLogP3.72
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 53.72
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'}

Analyze 2-[4-[4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)piperazin-1-yl]butyl]isoindole-1,3-dione with MolForge

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Related Compounds

2-[3-(4-acetylpiperazin-1-yl)propyl]isoindole-1,3-dione
CID 29230770
2-[6-[4-(2-chlorophenyl)piperazin-1-yl]hexyl]isoindole-1,3-dione;hydrobromide
CID 24839637
2-(3-pyrrolidin-1-ylpropyl)isoindole-1,3-dione
CID 12612173
2-[7-[4-(2-methoxyphenyl)piperazin-1-yl]heptyl]isoindole-1,3-dione
CID 139959232
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
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
2-(12-morpholin-4-yldodecyl)isoindole-1,3-dione
CID 56974133
2-[4-(1,3-dihydroisoindol-2-yl)butyl]isoindole-1,3-dione
CID 127052466
2-[3-(4-acetylpiperazin-1-yl)propyl]isoindole-1,3-dione;1-[4-(3-aminopropyl)piperazin-1-yl]ethanone
CID 162054424
2-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propyl]isoindole-1,3-dione
CID 33055181
2-[9-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]nonyl]isoindole-1,3-dione
CID 127053246

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)piperazin-1-yl]butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)piperazin-1-yl]butyl]isoindole-1,3-dione (CID 143612788) is 2-[4-[4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)piperazin-1-yl]butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)piperazin-1-yl]butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)piperazin-1-yl]butyl]isoindole-1,3-dione is CC1(C)C=CC=C(N2CCN(CCCCN3C(=O)c4ccccc4C3=O)CC2)C=C1.
What is the InChIKey of 2-[4-[4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)piperazin-1-yl]butyl]isoindole-1,3-dione?
The InChIKey is GNSHQJSCUMFCOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2/c1-25(2)12-7-8-20(11-13-25)27-18-16-26(17-19-27)14-5-6-15-28-23(29)21-9-3-4-10-22(21)24(28)30/h3-4,7-13H,5-6,14-19H2,1-2H3.
What are the key properties of 2-[4-[4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)piperazin-1-yl]butyl]isoindole-1,3-dione?
2-[4-[4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)piperazin-1-yl]butyl]isoindole-1,3-dione has a molecular weight of 405.54 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)piperazin-1-yl]butyl]isoindole-1,3-dione is sourced from PubChem (CID 143612788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).