6-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-2,3-dihydroisoindol-1-one

C26H29N3O2 — CID 46946859

IUPAC6-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2ccc(OCCCCN3CCN(c4cccc5ccccc45)CC3)cc21
InChIInChI=1S/C26H29N3O2/c30-26-24-18-22(11-10-21(24)19-27-26)31-17-4-3-12-28-13-15-29(16-14-28)25-9-5-7-20-6-1-2-8-23(20)25/h1-2,5-11,18H,3-4,12-17,19H2,(H,27,30)
InChIKeySCTHKCGXMXTKHG-UHFFFAOYSA-N
MW415.54 g/mol
LogP4.06
Rot. Bonds7

About 6-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-2,3-dihydroisoindol-1-one

6-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-2,3-dihydroisoindol-1-one (PubChem CID 46946859) has the molecular formula C26H29N3O2 and a molecular weight of 415.54 g/mol. Its IUPAC name is 6-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name6-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-2,3-dihydroisoindol-1-one
PubChem CID46946859
Molecular FormulaC26H29N3O2
Molecular Weight415.54 g/mol
Exact Mass415.23
IUPAC Name6-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2ccc(OCCCCN3CCN(c4cccc5ccccc45)CC3)cc21
InChIInChI=1S/C26H29N3O2/c30-26-24-18-22(11-10-21(24)19-27-26)31-17-4-3-12-28-13-15-29(16-14-28)25-9-5-7-20-6-1-2-8-23(20)25/h1-2,5-11,18H,3-4,12-17,19H2,(H,27,30)
InChIKeySCTHKCGXMXTKHG-UHFFFAOYSA-N
XLogP4.06
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 54.06
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-naphthalen-1-ylpiperazin-1-yl)butoxy]-2,3-dihydroisoindol-1-one?
The IUPAC name of 6-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-2,3-dihydroisoindol-1-one (CID 46946859) is 6-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 6-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 6-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-2,3-dihydroisoindol-1-one is O=C1NCc2ccc(OCCCCN3CCN(c4cccc5ccccc45)CC3)cc21.
What is the InChIKey of 6-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-2,3-dihydroisoindol-1-one?
The InChIKey is SCTHKCGXMXTKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O2/c30-26-24-18-22(11-10-21(24)19-27-26)31-17-4-3-12-28-13-15-29(16-14-28)25-9-5-7-20-6-1-2-8-23(20)25/h1-2,5-11,18H,3-4,12-17,19H2,(H,27,30).
What are the key properties of 6-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-2,3-dihydroisoindol-1-one?
6-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-2,3-dihydroisoindol-1-one has a molecular weight of 415.54 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 46946859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).