2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]isoindole-1,3-dione

C25H26N4O2 — CID 10093232

IUPAC2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCN1CCN(c2ccc3ccccc3n2)CC1
InChIInChI=1S/C25H26N4O2/c30-24-20-8-2-3-9-21(20)25(31)29(24)14-6-5-13-27-15-17-28(18-16-27)23-12-11-19-7-1-4-10-22(19)26-23/h1-4,7-12H,5-6,13-18H2
InChIKeyAXZSCROULWUEOF-UHFFFAOYSA-N
MW414.51 g/mol
LogP3.43
Rot. Bonds6

About 2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]isoindole-1,3-dione

2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]isoindole-1,3-dione (PubChem CID 10093232) has the molecular formula C25H26N4O2 and a molecular weight of 414.51 g/mol. Its IUPAC name is 2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]isoindole-1,3-dione
PubChem CID10093232
Molecular FormulaC25H26N4O2
Molecular Weight414.51 g/mol
Exact Mass414.21
IUPAC Name2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCN1CCN(c2ccc3ccccc3n2)CC1
InChIInChI=1S/C25H26N4O2/c30-24-20-8-2-3-9-21(20)25(31)29(24)14-6-5-13-27-15-17-28(18-16-27)23-12-11-19-7-1-4-10-22(19)26-23/h1-4,7-12H,5-6,13-18H2
InChIKeyAXZSCROULWUEOF-UHFFFAOYSA-N
XLogP3.43
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]isoindole-1,3-dione (CID 10093232) is 2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCCN1CCN(c2ccc3ccccc3n2)CC1.
What is the InChIKey of 2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]isoindole-1,3-dione?
The InChIKey is AXZSCROULWUEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2/c30-24-20-8-2-3-9-21(20)25(31)29(24)14-6-5-13-27-15-17-28(18-16-27)23-12-11-19-7-1-4-10-22(19)26-23/h1-4,7-12H,5-6,13-18H2.
What are the key properties of 2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]isoindole-1,3-dione?
2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]isoindole-1,3-dione has a molecular weight of 414.51 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]isoindole-1,3-dione is sourced from PubChem (CID 10093232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).