4-[8-(4-piperazin-1-ylpiperidin-1-yl)octylsulfanyl]-2,3-dihydro-1H-isoindole

C25H42N4S — CID 154689569

IUPAC4-[8-(4-piperazin-1-ylpiperidin-1-yl)octylsulfanyl]-2,3-dihydro-1H-isoindole
SMILESc1cc2c(c(SCCCCCCCCN3CCC(N4CCNCC4)CC3)c1)CNC2
InChIInChI=1S/C25H42N4S/c1(2-4-6-19-30-25-9-7-8-22-20-27-21-24(22)25)3-5-14-28-15-10-23(11-16-28)29-17-12-26-13-18-29/h7-9,23,26-27H,1-6,10-21H2
InChIKeyLCAMZPLSZYLSGC-UHFFFAOYSA-N
MW430.71 g/mol
LogP4.09
Rot. Bonds11

About 4-[8-(4-piperazin-1-ylpiperidin-1-yl)octylsulfanyl]-2,3-dihydro-1H-isoindole

4-[8-(4-piperazin-1-ylpiperidin-1-yl)octylsulfanyl]-2,3-dihydro-1H-isoindole (PubChem CID 154689569) has the molecular formula C25H42N4S and a molecular weight of 430.71 g/mol. Its IUPAC name is 4-[8-(4-piperazin-1-ylpiperidin-1-yl)octylsulfanyl]-2,3-dihydro-1H-isoindole.

Molecular Properties

Compound Name4-[8-(4-piperazin-1-ylpiperidin-1-yl)octylsulfanyl]-2,3-dihydro-1H-isoindole
PubChem CID154689569
Molecular FormulaC25H42N4S
Molecular Weight430.71 g/mol
Exact Mass430.31
IUPAC Name4-[8-(4-piperazin-1-ylpiperidin-1-yl)octylsulfanyl]-2,3-dihydro-1H-isoindole
SMILESc1cc2c(c(SCCCCCCCCN3CCC(N4CCNCC4)CC3)c1)CNC2
InChIInChI=1S/C25H42N4S/c1(2-4-6-19-30-25-9-7-8-22-20-27-21-24(22)25)3-5-14-28-15-10-23(11-16-28)29-17-12-26-13-18-29/h7-9,23,26-27H,1-6,10-21H2
InChIKeyLCAMZPLSZYLSGC-UHFFFAOYSA-N
XLogP4.09
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.71
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 4-[8-(4-piperazin-1-ylpiperidin-1-yl)octylsulfanyl]-2,3-dihydro-1H-isoindole?
The IUPAC name of 4-[8-(4-piperazin-1-ylpiperidin-1-yl)octylsulfanyl]-2,3-dihydro-1H-isoindole (CID 154689569) is 4-[8-(4-piperazin-1-ylpiperidin-1-yl)octylsulfanyl]-2,3-dihydro-1H-isoindole.
What is the SMILES notation for 4-[8-(4-piperazin-1-ylpiperidin-1-yl)octylsulfanyl]-2,3-dihydro-1H-isoindole?
The canonical SMILES for 4-[8-(4-piperazin-1-ylpiperidin-1-yl)octylsulfanyl]-2,3-dihydro-1H-isoindole is c1cc2c(c(SCCCCCCCCN3CCC(N4CCNCC4)CC3)c1)CNC2.
What is the InChIKey of 4-[8-(4-piperazin-1-ylpiperidin-1-yl)octylsulfanyl]-2,3-dihydro-1H-isoindole?
The InChIKey is LCAMZPLSZYLSGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N4S/c1(2-4-6-19-30-25-9-7-8-22-20-27-21-24(22)25)3-5-14-28-15-10-23(11-16-28)29-17-12-26-13-18-29/h7-9,23,26-27H,1-6,10-21H2.
What are the key properties of 4-[8-(4-piperazin-1-ylpiperidin-1-yl)octylsulfanyl]-2,3-dihydro-1H-isoindole?
4-[8-(4-piperazin-1-ylpiperidin-1-yl)octylsulfanyl]-2,3-dihydro-1H-isoindole has a molecular weight of 430.71 g/mol, XLogP of 4.09, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(4-piperazin-1-ylpiperidin-1-yl)octylsulfanyl]-2,3-dihydro-1H-isoindole is sourced from PubChem (CID 154689569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).