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

C25H31N3O3 — CID 25069074

IUPAC6-[4-[4-(3,4-dihydro-1H-isochromen-8-yl)piperazin-1-yl]butoxy]-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2ccc(OCCCCN3CCN(c4cccc5c4COCC5)CC3)cc21
InChIInChI=1S/C25H31N3O3/c29-25-22-16-21(7-6-20(22)17-26-25)31-14-2-1-9-27-10-12-28(13-11-27)24-5-3-4-19-8-15-30-18-23(19)24/h3-7,16H,1-2,8-15,17-18H2,(H,26,29)
InChIKeyJTHIHYSTZWMMQN-UHFFFAOYSA-N
MW421.54 g/mol
LogP2.98
Rot. Bonds7

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

6-[4-[4-(3,4-dihydro-1H-isochromen-8-yl)piperazin-1-yl]butoxy]-2,3-dihydroisoindol-1-one (PubChem CID 25069074) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is 6-[4-[4-(3,4-dihydro-1H-isochromen-8-yl)piperazin-1-yl]butoxy]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name6-[4-[4-(3,4-dihydro-1H-isochromen-8-yl)piperazin-1-yl]butoxy]-2,3-dihydroisoindol-1-one
PubChem CID25069074
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name6-[4-[4-(3,4-dihydro-1H-isochromen-8-yl)piperazin-1-yl]butoxy]-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2ccc(OCCCCN3CCN(c4cccc5c4COCC5)CC3)cc21
InChIInChI=1S/C25H31N3O3/c29-25-22-16-21(7-6-20(22)17-26-25)31-14-2-1-9-27-10-12-28(13-11-27)24-5-3-4-19-8-15-30-18-23(19)24/h3-7,16H,1-2,8-15,17-18H2,(H,26,29)
InChIKeyJTHIHYSTZWMMQN-UHFFFAOYSA-N
XLogP2.98
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 ≤ 52.98
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-1H-isochromen-8-yl)piperazin-1-yl]butoxy]-2,3-dihydroisoindol-1-one with MolForge

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Related Compounds

4-fluoro-N-[2-[4-(7-methoxynaphthalen-1-yl)piperazin-1-yl]ethyl]benzamide
CID 131906
6-(4-(4-(8-Fluoronaphthalen-1-yl)piperazin-1-yl)butoxy)isoindolin-1-one
CID 24738459
6-(3-(4-(Naphthalen-1-yl)piperazin-1-yl)propoxy)isoindolin-1-one
CID 25068905
6-(3-(4-(7-Fluoronaphthalen-1-yl)piperazin-1-yl)propoxy)isoindolin-1-one
CID 25068906
6-(3-(4-(8-Fluoronaphthalen-1-yl)piperazin-1-yl)propoxy)isoindolin-1-one
CID 25068907
6-(3-(4-(Isochroman-8-yl)piperazin-1-yl)propoxy)isoindolin-1-one
CID 25068962
6-(3-(4-(5,6,7,8-Tetrahydronaphthalen-1-yl)piperazin-1-yl)propoxy)isoindolin-1-one
CID 25068963
6-(3-(4-(2,3-dihydro-1H-inden-4-yl)piperazin-1-yl)propoxy)isoindolin-1-one
CID 25068964
6-(3-(4-(6,7-Difluoronaphthalen-1-yl)piperazin-1-yl)propoxy)isoindolin-1-one
CID 25069015
6-(3-(4-(Chroman-8-yl)piperazin-1-yl)propoxy)isoindolin-1-one
CID 25069016
6-(4-(4-(2,3-dihydro-1H-inden-4-yl)piperazin-1-yl)butoxy)isoindolin-1-one
CID 25069121
6-(4-(4-(1,3-Dihydroisobenzofuran-4-yl)piperazin-1-yl)butoxy)isoindolin-1-one
CID 25069122

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-(3,4-dihydro-1H-isochromen-8-yl)piperazin-1-yl]butoxy]-2,3-dihydroisoindol-1-one?
The IUPAC name of 6-[4-[4-(3,4-dihydro-1H-isochromen-8-yl)piperazin-1-yl]butoxy]-2,3-dihydroisoindol-1-one (CID 25069074) is 6-[4-[4-(3,4-dihydro-1H-isochromen-8-yl)piperazin-1-yl]butoxy]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 6-[4-[4-(3,4-dihydro-1H-isochromen-8-yl)piperazin-1-yl]butoxy]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 6-[4-[4-(3,4-dihydro-1H-isochromen-8-yl)piperazin-1-yl]butoxy]-2,3-dihydroisoindol-1-one is O=C1NCc2ccc(OCCCCN3CCN(c4cccc5c4COCC5)CC3)cc21.
What is the InChIKey of 6-[4-[4-(3,4-dihydro-1H-isochromen-8-yl)piperazin-1-yl]butoxy]-2,3-dihydroisoindol-1-one?
The InChIKey is JTHIHYSTZWMMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3/c29-25-22-16-21(7-6-20(22)17-26-25)31-14-2-1-9-27-10-12-28(13-11-27)24-5-3-4-19-8-15-30-18-23(19)24/h3-7,16H,1-2,8-15,17-18H2,(H,26,29).
What are the key properties of 6-[4-[4-(3,4-dihydro-1H-isochromen-8-yl)piperazin-1-yl]butoxy]-2,3-dihydroisoindol-1-one?
6-[4-[4-(3,4-dihydro-1H-isochromen-8-yl)piperazin-1-yl]butoxy]-2,3-dihydroisoindol-1-one has a molecular weight of 421.54 g/mol, XLogP of 2.98, 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-1H-isochromen-8-yl)piperazin-1-yl]butoxy]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 25069074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).