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

C27H31N3O2 — CID 52946835

IUPAC5-methyl-6-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-2,3-dihydroisoindol-1-one
SMILESCc1cc2c(cc1OCCCCN1CCN(c3cccc4ccccc34)CC1)C(=O)NC2
InChIInChI=1S/C27H31N3O2/c1-20-17-22-19-28-27(31)24(22)18-26(20)32-16-5-4-11-29-12-14-30(15-13-29)25-10-6-8-21-7-2-3-9-23(21)25/h2-3,6-10,17-18H,4-5,11-16,19H2,1H3,(H,28,31)
InChIKeyVPAUPKOMHDFAMG-UHFFFAOYSA-N
MW429.56 g/mol
LogP4.37
Rot. Bonds7

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

5-methyl-6-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-2,3-dihydroisoindol-1-one (PubChem CID 52946835) has the molecular formula C27H31N3O2 and a molecular weight of 429.56 g/mol. Its IUPAC name is 5-methyl-6-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name5-methyl-6-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-2,3-dihydroisoindol-1-one
PubChem CID52946835
Molecular FormulaC27H31N3O2
Molecular Weight429.56 g/mol
Exact Mass429.24
IUPAC Name5-methyl-6-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-2,3-dihydroisoindol-1-one
SMILESCc1cc2c(cc1OCCCCN1CCN(c3cccc4ccccc34)CC1)C(=O)NC2
InChIInChI=1S/C27H31N3O2/c1-20-17-22-19-28-27(31)24(22)18-26(20)32-16-5-4-11-29-12-14-30(15-13-29)25-10-6-8-21-7-2-3-9-23(21)25/h2-3,6-10,17-18H,4-5,11-16,19H2,1H3,(H,28,31)
InChIKeyVPAUPKOMHDFAMG-UHFFFAOYSA-N
XLogP4.37
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 54.37
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-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-2,3-dihydroisoindol-1-one?
The IUPAC name of 5-methyl-6-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-2,3-dihydroisoindol-1-one (CID 52946835) is 5-methyl-6-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 5-methyl-6-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 5-methyl-6-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-2,3-dihydroisoindol-1-one is Cc1cc2c(cc1OCCCCN1CCN(c3cccc4ccccc34)CC1)C(=O)NC2.
What is the InChIKey of 5-methyl-6-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-2,3-dihydroisoindol-1-one?
The InChIKey is VPAUPKOMHDFAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O2/c1-20-17-22-19-28-27(31)24(22)18-26(20)32-16-5-4-11-29-12-14-30(15-13-29)25-10-6-8-21-7-2-3-9-23(21)25/h2-3,6-10,17-18H,4-5,11-16,19H2,1H3,(H,28,31).
What are the key properties of 5-methyl-6-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-2,3-dihydroisoindol-1-one?
5-methyl-6-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-2,3-dihydroisoindol-1-one has a molecular weight of 429.56 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 52946835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).