2-[2-[3-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C17H27N3O3 — CID 119596061

IUPAC2-[2-[3-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCC(N)C1CCCN(C(=O)CN2C(=O)C3CCCCC3C2=O)C1
InChIInChI=1S/C17H27N3O3/c1-11(18)12-5-4-8-19(9-12)15(21)10-20-16(22)13-6-2-3-7-14(13)17(20)23/h11-14H,2-10,18H2,1H3
InChIKeyWNZZZVPCNLEMDQ-UHFFFAOYSA-N
MW321.42 g/mol
LogP0.75
Rot. Bonds3

About 2-[2-[3-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

2-[2-[3-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 119596061) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is 2-[2-[3-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[3-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID119596061
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Name2-[2-[3-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCC(N)C1CCCN(C(=O)CN2C(=O)C3CCCCC3C2=O)C1
InChIInChI=1S/C17H27N3O3/c1-11(18)12-5-4-8-19(9-12)15(21)10-20-16(22)13-6-2-3-7-14(13)17(20)23/h11-14H,2-10,18H2,1H3
InChIKeyWNZZZVPCNLEMDQ-UHFFFAOYSA-N
XLogP0.75
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[3-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-5-methylisoindole-1,3-dione
CID 119593987
2-[2-[3-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-5-bromoisoindole-1,3-dione
CID 119595018
3-[2-[3-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione;hydrochloride
CID 119593328
1-[3-(1-aminoethyl)piperidin-1-yl]-3,4-dimethylpentan-1-one
CID 119596793
1-[3-(1-aminoethyl)piperidin-1-yl]-2-ethylsulfonylethanone
CID 119595149
2-[2-oxo-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 55373623
1-[3-(1-aminoethyl)piperidin-1-yl]-2-[methyl(propan-2-yl)amino]ethanone
CID 119592997
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(triazol-1-yl)ethanone
CID 81487187
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone;dihydrochloride
CID 119592882
3'-[2-[3-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione
CID 119595087
1-[2-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-oxoethyl]-3-cyclohexylurea
CID 99776111
1-[3-(1-aminoethyl)piperidin-1-yl]-2-cyclopropylpropan-1-one;hydrochloride
CID 119594099

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-[2-[3-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 119596061) is 2-[2-[3-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[2-[3-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-[2-[3-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is CC(N)C1CCCN(C(=O)CN2C(=O)C3CCCCC3C2=O)C1.
What is the InChIKey of 2-[2-[3-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is WNZZZVPCNLEMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-11(18)12-5-4-8-19(9-12)15(21)10-20-16(22)13-6-2-3-7-14(13)17(20)23/h11-14H,2-10,18H2,1H3.
What are the key properties of 2-[2-[3-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-[2-[3-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 321.42 g/mol, XLogP of 0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 119596061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).