6-[4-[4-(2,3-dihydro-1H-inden-4-yl)piperazin-1-yl]butoxy]-2,3-dihydroisoindol-1-one

C25H31N3O2 — CID 25069121

IUPAC6-[4-[4-(2,3-dihydro-1H-inden-4-yl)piperazin-1-yl]butoxy]-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2ccc(OCCCCN3CCN(c4cccc5c4CCC5)CC3)cc21
InChIInChI=1S/C25H31N3O2/c29-25-23-17-21(10-9-20(23)18-26-25)30-16-2-1-11-27-12-14-28(15-13-27)24-8-4-6-19-5-3-7-22(19)24/h4,6,8-10,17H,1-3,5,7,11-16,18H2,(H,26,29)
InChIKeyPJBISDNIYJBREA-UHFFFAOYSA-N
MW405.54 g/mol
LogP3.40
Rot. Bonds7

About 6-[4-[4-(2,3-dihydro-1H-inden-4-yl)piperazin-1-yl]butoxy]-2,3-dihydroisoindol-1-one

6-[4-[4-(2,3-dihydro-1H-inden-4-yl)piperazin-1-yl]butoxy]-2,3-dihydroisoindol-1-one (PubChem CID 25069121) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is 6-[4-[4-(2,3-dihydro-1H-inden-4-yl)piperazin-1-yl]butoxy]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name6-[4-[4-(2,3-dihydro-1H-inden-4-yl)piperazin-1-yl]butoxy]-2,3-dihydroisoindol-1-one
PubChem CID25069121
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC Name6-[4-[4-(2,3-dihydro-1H-inden-4-yl)piperazin-1-yl]butoxy]-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2ccc(OCCCCN3CCN(c4cccc5c4CCC5)CC3)cc21
InChIInChI=1S/C25H31N3O2/c29-25-23-17-21(10-9-20(23)18-26-25)30-16-2-1-11-27-12-14-28(15-13-27)24-8-4-6-19-5-3-7-22(19)24/h4,6,8-10,17H,1-3,5,7,11-16,18H2,(H,26,29)
InChIKeyPJBISDNIYJBREA-UHFFFAOYSA-N
XLogP3.40
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 53.40
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 6-[4-[4-(2,3-dihydro-1H-inden-4-yl)piperazin-1-yl]butoxy]-2,3-dihydroisoindol-1-one?
The IUPAC name of 6-[4-[4-(2,3-dihydro-1H-inden-4-yl)piperazin-1-yl]butoxy]-2,3-dihydroisoindol-1-one (CID 25069121) is 6-[4-[4-(2,3-dihydro-1H-inden-4-yl)piperazin-1-yl]butoxy]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 6-[4-[4-(2,3-dihydro-1H-inden-4-yl)piperazin-1-yl]butoxy]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 6-[4-[4-(2,3-dihydro-1H-inden-4-yl)piperazin-1-yl]butoxy]-2,3-dihydroisoindol-1-one is O=C1NCc2ccc(OCCCCN3CCN(c4cccc5c4CCC5)CC3)cc21.
What is the InChIKey of 6-[4-[4-(2,3-dihydro-1H-inden-4-yl)piperazin-1-yl]butoxy]-2,3-dihydroisoindol-1-one?
The InChIKey is PJBISDNIYJBREA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2/c29-25-23-17-21(10-9-20(23)18-26-25)30-16-2-1-11-27-12-14-28(15-13-27)24-8-4-6-19-5-3-7-22(19)24/h4,6,8-10,17H,1-3,5,7,11-16,18H2,(H,26,29).
What are the key properties of 6-[4-[4-(2,3-dihydro-1H-inden-4-yl)piperazin-1-yl]butoxy]-2,3-dihydroisoindol-1-one?
6-[4-[4-(2,3-dihydro-1H-inden-4-yl)piperazin-1-yl]butoxy]-2,3-dihydroisoindol-1-one has a molecular weight of 405.54 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-(2,3-dihydro-1H-inden-4-yl)piperazin-1-yl]butoxy]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 25069121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).