5-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-2,3-dihydro-1H-isoindole

C26H31N3O — CID 25068850

IUPAC5-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-2,3-dihydro-1H-isoindole
SMILESc1ccc2c(N3CCN(CCCCOc4ccc5c(c4)CNC5)CC3)cccc2c1
InChIInChI=1S/C26H31N3O/c1-2-8-25-21(6-1)7-5-9-26(25)29-15-13-28(14-16-29)12-3-4-17-30-24-11-10-22-19-27-20-23(22)18-24/h1-2,5-11,18,27H,3-4,12-17,19-20H2
InChIKeyJKWVQRPLWQNRNL-UHFFFAOYSA-N
MW401.55 g/mol
LogP4.42
Rot. Bonds7

About 5-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-2,3-dihydro-1H-isoindole

5-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-2,3-dihydro-1H-isoindole (PubChem CID 25068850) has the molecular formula C26H31N3O and a molecular weight of 401.55 g/mol. Its IUPAC name is 5-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-2,3-dihydro-1H-isoindole.

Molecular Properties

Compound Name5-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-2,3-dihydro-1H-isoindole
PubChem CID25068850
Molecular FormulaC26H31N3O
Molecular Weight401.55 g/mol
Exact Mass401.25
IUPAC Name5-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-2,3-dihydro-1H-isoindole
SMILESc1ccc2c(N3CCN(CCCCOc4ccc5c(c4)CNC5)CC3)cccc2c1
InChIInChI=1S/C26H31N3O/c1-2-8-25-21(6-1)7-5-9-26(25)29-15-13-28(14-16-29)12-3-4-17-30-24-11-10-22-19-27-20-23(22)18-24/h1-2,5-11,18,27H,3-4,12-17,19-20H2
InChIKeyJKWVQRPLWQNRNL-UHFFFAOYSA-N
XLogP4.42
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-2,3-dihydro-1H-isoindole?
The IUPAC name of 5-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-2,3-dihydro-1H-isoindole (CID 25068850) is 5-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-2,3-dihydro-1H-isoindole.
What is the SMILES notation for 5-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-2,3-dihydro-1H-isoindole?
The canonical SMILES for 5-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-2,3-dihydro-1H-isoindole is c1ccc2c(N3CCN(CCCCOc4ccc5c(c4)CNC5)CC3)cccc2c1.
What is the InChIKey of 5-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-2,3-dihydro-1H-isoindole?
The InChIKey is JKWVQRPLWQNRNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O/c1-2-8-25-21(6-1)7-5-9-26(25)29-15-13-28(14-16-29)12-3-4-17-30-24-11-10-22-19-27-20-23(22)18-24/h1-2,5-11,18,27H,3-4,12-17,19-20H2.
What are the key properties of 5-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-2,3-dihydro-1H-isoindole?
5-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-2,3-dihydro-1H-isoindole has a molecular weight of 401.55 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-2,3-dihydro-1H-isoindole is sourced from PubChem (CID 25068850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).