6-[4-[4-(3,4-dihydro-2H-chromen-8-yl)piperazin-1-yl]butoxy]-2,3-dihydroisoindol-1-one

C25H31N3O3 — CID 25069181

IUPAC6-[4-[4-(3,4-dihydro-2H-chromen-8-yl)piperazin-1-yl]butoxy]-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2ccc(OCCCCN3CCN(c4cccc5c4OCCC5)CC3)cc21
InChIInChI=1S/C25H31N3O3/c29-25-22-17-21(9-8-20(22)18-26-25)30-15-2-1-10-27-11-13-28(14-12-27)23-7-3-5-19-6-4-16-31-24(19)23/h3,5,7-9,17H,1-2,4,6,10-16,18H2,(H,26,29)
InChIKeyFFGYZWWOVBUEIV-UHFFFAOYSA-N
MW421.54 g/mol
LogP3.24
Rot. Bonds7

About 6-[4-[4-(3,4-dihydro-2H-chromen-8-yl)piperazin-1-yl]butoxy]-2,3-dihydroisoindol-1-one

6-[4-[4-(3,4-dihydro-2H-chromen-8-yl)piperazin-1-yl]butoxy]-2,3-dihydroisoindol-1-one (PubChem CID 25069181) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is 6-[4-[4-(3,4-dihydro-2H-chromen-8-yl)piperazin-1-yl]butoxy]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name6-[4-[4-(3,4-dihydro-2H-chromen-8-yl)piperazin-1-yl]butoxy]-2,3-dihydroisoindol-1-one
PubChem CID25069181
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name6-[4-[4-(3,4-dihydro-2H-chromen-8-yl)piperazin-1-yl]butoxy]-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2ccc(OCCCCN3CCN(c4cccc5c4OCCC5)CC3)cc21
InChIInChI=1S/C25H31N3O3/c29-25-22-17-21(9-8-20(22)18-26-25)30-15-2-1-10-27-11-13-28(14-12-27)23-7-3-5-19-6-4-16-31-24(19)23/h3,5,7-9,17H,1-2,4,6,10-16,18H2,(H,26,29)
InChIKeyFFGYZWWOVBUEIV-UHFFFAOYSA-N
XLogP3.24
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[4-[4-(3,4-dihydro-2H-chromen-8-yl)piperazin-1-yl]butoxy]-2,3-dihydroisoindol-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-(3,4-dihydro-2H-chromen-8-yl)piperazin-1-yl]butoxy]-2,3-dihydroisoindol-1-one?
The IUPAC name of 6-[4-[4-(3,4-dihydro-2H-chromen-8-yl)piperazin-1-yl]butoxy]-2,3-dihydroisoindol-1-one (CID 25069181) is 6-[4-[4-(3,4-dihydro-2H-chromen-8-yl)piperazin-1-yl]butoxy]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 6-[4-[4-(3,4-dihydro-2H-chromen-8-yl)piperazin-1-yl]butoxy]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 6-[4-[4-(3,4-dihydro-2H-chromen-8-yl)piperazin-1-yl]butoxy]-2,3-dihydroisoindol-1-one is O=C1NCc2ccc(OCCCCN3CCN(c4cccc5c4OCCC5)CC3)cc21.
What is the InChIKey of 6-[4-[4-(3,4-dihydro-2H-chromen-8-yl)piperazin-1-yl]butoxy]-2,3-dihydroisoindol-1-one?
The InChIKey is FFGYZWWOVBUEIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3/c29-25-22-17-21(9-8-20(22)18-26-25)30-15-2-1-10-27-11-13-28(14-12-27)23-7-3-5-19-6-4-16-31-24(19)23/h3,5,7-9,17H,1-2,4,6,10-16,18H2,(H,26,29).
What are the key properties of 6-[4-[4-(3,4-dihydro-2H-chromen-8-yl)piperazin-1-yl]butoxy]-2,3-dihydroisoindol-1-one?
6-[4-[4-(3,4-dihydro-2H-chromen-8-yl)piperazin-1-yl]butoxy]-2,3-dihydroisoindol-1-one has a molecular weight of 421.54 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-(3,4-dihydro-2H-chromen-8-yl)piperazin-1-yl]butoxy]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 25069181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).