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

C26H28N4O2 — CID 25093400

IUPAC2-[4-(2-methyl-4-quinolin-2-ylpiperazin-1-yl)butyl]isoindole-1,3-dione
SMILESCC1CN(c2ccc3ccccc3n2)CCN1CCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C26H28N4O2/c1-19-18-29(24-13-12-20-8-2-5-11-23(20)27-24)17-16-28(19)14-6-7-15-30-25(31)21-9-3-4-10-22(21)26(30)32/h2-5,8-13,19H,6-7,14-18H2,1H3
InChIKeyNGASNWUKBBDWEM-UHFFFAOYSA-N
MW428.54 g/mol
LogP3.82
Rot. Bonds6

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

2-[4-(2-methyl-4-quinolin-2-ylpiperazin-1-yl)butyl]isoindole-1,3-dione (PubChem CID 25093400) has the molecular formula C26H28N4O2 and a molecular weight of 428.54 g/mol. Its IUPAC name is 2-[4-(2-methyl-4-quinolin-2-ylpiperazin-1-yl)butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(2-methyl-4-quinolin-2-ylpiperazin-1-yl)butyl]isoindole-1,3-dione
PubChem CID25093400
Molecular FormulaC26H28N4O2
Molecular Weight428.54 g/mol
Exact Mass428.22
IUPAC Name2-[4-(2-methyl-4-quinolin-2-ylpiperazin-1-yl)butyl]isoindole-1,3-dione
SMILESCC1CN(c2ccc3ccccc3n2)CCN1CCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C26H28N4O2/c1-19-18-29(24-13-12-20-8-2-5-11-23(20)27-24)17-16-28(19)14-6-7-15-30-25(31)21-9-3-4-10-22(21)26(30)32/h2-5,8-13,19H,6-7,14-18H2,1H3
InChIKeyNGASNWUKBBDWEM-UHFFFAOYSA-N
XLogP3.82
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 53.82
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-(2-methyl-4-quinolin-2-ylpiperazin-1-yl)butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-(2-methyl-4-quinolin-2-ylpiperazin-1-yl)butyl]isoindole-1,3-dione (CID 25093400) is 2-[4-(2-methyl-4-quinolin-2-ylpiperazin-1-yl)butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-(2-methyl-4-quinolin-2-ylpiperazin-1-yl)butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-(2-methyl-4-quinolin-2-ylpiperazin-1-yl)butyl]isoindole-1,3-dione is CC1CN(c2ccc3ccccc3n2)CCN1CCCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[4-(2-methyl-4-quinolin-2-ylpiperazin-1-yl)butyl]isoindole-1,3-dione?
The InChIKey is NGASNWUKBBDWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2/c1-19-18-29(24-13-12-20-8-2-5-11-23(20)27-24)17-16-28(19)14-6-7-15-30-25(31)21-9-3-4-10-22(21)26(30)32/h2-5,8-13,19H,6-7,14-18H2,1H3.
What are the key properties of 2-[4-(2-methyl-4-quinolin-2-ylpiperazin-1-yl)butyl]isoindole-1,3-dione?
2-[4-(2-methyl-4-quinolin-2-ylpiperazin-1-yl)butyl]isoindole-1,3-dione has a molecular weight of 428.54 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methyl-4-quinolin-2-ylpiperazin-1-yl)butyl]isoindole-1,3-dione is sourced from PubChem (CID 25093400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).