[1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate

C21H26N2O5 — CID 46630082

IUPAC[1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
SMILESCc1ccc2c(c1)C(=O)N(C(C)C(=O)OC(C)C(=O)N1CCCCCC1)C2=O
InChIInChI=1S/C21H26N2O5/c1-13-8-9-16-17(12-13)20(26)23(19(16)25)14(2)21(27)28-15(3)18(24)22-10-6-4-5-7-11-22/h8-9,12,14-15H,4-7,10-11H2,1-3H3
InChIKeyLZBHDMGWZVOWCE-UHFFFAOYSA-N
MW386.45 g/mol
LogP2.31
Rot. Bonds4

About [1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate

[1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 46630082) has the molecular formula C21H26N2O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is [1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
PubChem CID46630082
Molecular FormulaC21H26N2O5
Molecular Weight386.45 g/mol
Exact Mass386.18
IUPAC Name[1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
SMILESCc1ccc2c(c1)C(=O)N(C(C)C(=O)OC(C)C(=O)N1CCCCCC1)C2=O
InChIInChI=1S/C21H26N2O5/c1-13-8-9-16-17(12-13)20(26)23(19(16)25)14(2)21(27)28-15(3)18(24)22-10-6-4-5-7-11-22/h8-9,12,14-15H,4-7,10-11H2,1-3H3
InChIKeyLZBHDMGWZVOWCE-UHFFFAOYSA-N
XLogP2.31
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[3-(1-aminoethyl)piperidin-1-yl]-1-oxopropan-2-yl]-5-methylisoindole-1,3-dione
CID 119594509
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 55375313
1-[2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoyl]piperidine-4-carboxylic acid
CID 119349799
[1-(N-methylanilino)-1-oxopropan-2-yl] 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 55375293
2-[2-[(1R)-1-aminoethyl]-5-methylphenoxy]-1-piperidin-1-ylpropan-1-one
CID 78947051
[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate
CID 9384454
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2597358
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926448
2-(2-amino-4-methylphenoxy)-1-piperidin-1-ylpropan-1-one
CID 61312232
(2S)-1-[2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 122065095
(2S)-2-(4-methylphenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 94299244
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2596961

Frequently Asked Questions

What is the IUPAC name of [1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of [1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate (CID 46630082) is [1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for [1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for [1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate is Cc1ccc2c(c1)C(=O)N(C(C)C(=O)OC(C)C(=O)N1CCCCCC1)C2=O.
What is the InChIKey of [1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is LZBHDMGWZVOWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5/c1-13-8-9-16-17(12-13)20(26)23(19(16)25)14(2)21(27)28-15(3)18(24)22-10-6-4-5-7-11-22/h8-9,12,14-15H,4-7,10-11H2,1-3H3.
What are the key properties of [1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate?
[1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 386.45 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 46630082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).