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

C26H29N3O2 — CID 52944379

IUPAC5-methyl-6-[3-(4-naphthalen-1-ylpiperazin-1-yl)propoxy]-2,3-dihydroisoindol-1-one
SMILESCc1cc2c(cc1OCCCN1CCN(c3cccc4ccccc34)CC1)C(=O)NC2
InChIInChI=1S/C26H29N3O2/c1-19-16-21-18-27-26(30)23(21)17-25(19)31-15-5-10-28-11-13-29(14-12-28)24-9-4-7-20-6-2-3-8-22(20)24/h2-4,6-9,16-17H,5,10-15,18H2,1H3,(H,27,30)
InChIKeyRXMKGIMPRMJJBI-UHFFFAOYSA-N
MW415.54 g/mol
LogP3.98
Rot. Bonds6

About 5-methyl-6-[3-(4-naphthalen-1-ylpiperazin-1-yl)propoxy]-2,3-dihydroisoindol-1-one

5-methyl-6-[3-(4-naphthalen-1-ylpiperazin-1-yl)propoxy]-2,3-dihydroisoindol-1-one (PubChem CID 52944379) has the molecular formula C26H29N3O2 and a molecular weight of 415.54 g/mol. Its IUPAC name is 5-methyl-6-[3-(4-naphthalen-1-ylpiperazin-1-yl)propoxy]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name5-methyl-6-[3-(4-naphthalen-1-ylpiperazin-1-yl)propoxy]-2,3-dihydroisoindol-1-one
PubChem CID52944379
Molecular FormulaC26H29N3O2
Molecular Weight415.54 g/mol
Exact Mass415.23
IUPAC Name5-methyl-6-[3-(4-naphthalen-1-ylpiperazin-1-yl)propoxy]-2,3-dihydroisoindol-1-one
SMILESCc1cc2c(cc1OCCCN1CCN(c3cccc4ccccc34)CC1)C(=O)NC2
InChIInChI=1S/C26H29N3O2/c1-19-16-21-18-27-26(30)23(21)17-25(19)31-15-5-10-28-11-13-29(14-12-28)24-9-4-7-20-6-2-3-8-22(20)24/h2-4,6-9,16-17H,5,10-15,18H2,1H3,(H,27,30)
InChIKeyRXMKGIMPRMJJBI-UHFFFAOYSA-N
XLogP3.98
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 53.98
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 5-methyl-6-[3-(4-naphthalen-1-ylpiperazin-1-yl)propoxy]-2,3-dihydroisoindol-1-one?
The IUPAC name of 5-methyl-6-[3-(4-naphthalen-1-ylpiperazin-1-yl)propoxy]-2,3-dihydroisoindol-1-one (CID 52944379) is 5-methyl-6-[3-(4-naphthalen-1-ylpiperazin-1-yl)propoxy]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 5-methyl-6-[3-(4-naphthalen-1-ylpiperazin-1-yl)propoxy]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 5-methyl-6-[3-(4-naphthalen-1-ylpiperazin-1-yl)propoxy]-2,3-dihydroisoindol-1-one is Cc1cc2c(cc1OCCCN1CCN(c3cccc4ccccc34)CC1)C(=O)NC2.
What is the InChIKey of 5-methyl-6-[3-(4-naphthalen-1-ylpiperazin-1-yl)propoxy]-2,3-dihydroisoindol-1-one?
The InChIKey is RXMKGIMPRMJJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O2/c1-19-16-21-18-27-26(30)23(21)17-25(19)31-15-5-10-28-11-13-29(14-12-28)24-9-4-7-20-6-2-3-8-22(20)24/h2-4,6-9,16-17H,5,10-15,18H2,1H3,(H,27,30).
What are the key properties of 5-methyl-6-[3-(4-naphthalen-1-ylpiperazin-1-yl)propoxy]-2,3-dihydroisoindol-1-one?
5-methyl-6-[3-(4-naphthalen-1-ylpiperazin-1-yl)propoxy]-2,3-dihydroisoindol-1-one has a molecular weight of 415.54 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-[3-(4-naphthalen-1-ylpiperazin-1-yl)propoxy]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 52944379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).