2-[2-[2-(aminomethyl)piperidin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione

C16H23N3O4 — CID 119469336

IUPAC2-[2-[2-(aminomethyl)piperidin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
SMILESNCC1CCCCN1C(=O)CN1C(=O)C2C3CCC(O3)C2C1=O
InChIInChI=1S/C16H23N3O4/c17-7-9-3-1-2-6-18(9)12(20)8-19-15(21)13-10-4-5-11(23-10)14(13)16(19)22/h9-11,13-14H,1-8,17H2
InChIKeyKQIROJRYBLYDHK-UHFFFAOYSA-N
MW321.38 g/mol
LogP-0.51
Rot. Bonds3

About 2-[2-[2-(aminomethyl)piperidin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione

2-[2-[2-(aminomethyl)piperidin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 119469336) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is 2-[2-[2-(aminomethyl)piperidin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[2-(aminomethyl)piperidin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID119469336
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Name2-[2-[2-(aminomethyl)piperidin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
SMILESNCC1CCCCN1C(=O)CN1C(=O)C2C3CCC(O3)C2C1=O
InChIInChI=1S/C16H23N3O4/c17-7-9-3-1-2-6-18(9)12(20)8-19-15(21)13-10-4-5-11(23-10)14(13)16(19)22/h9-11,13-14H,1-8,17H2
InChIKeyKQIROJRYBLYDHK-UHFFFAOYSA-N
XLogP-0.51
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 5-0.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-(aminomethyl)piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione;hydrochloride
CID 119468460
2-[3-[2-(1-aminoethyl)piperidin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 119436468
1-[2-[2-(aminomethyl)piperidin-1-yl]-2-oxoethyl]-3-prop-2-enylimidazolidine-2,4,5-trione;hydrochloride
CID 119469746
2-[2-[2-(aminomethyl)piperidin-1-yl]-2-oxoethyl]-5-bromoisoindole-1,3-dione
CID 119468146
4-[2-[2-(aminomethyl)piperidin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one
CID 119466724
1-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]azepan-2-one;hydrochloride
CID 119632444
(2R)-2-(aminomethyl)piperidine-1-carboxylic acid
CID 67494395
methyl 2-[(2S)-1-[2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]piperidin-2-yl]acetate
CID 99845526
1-[2-[2-(aminomethyl)piperidin-1-yl]-2-oxoethyl]-3-methylpyrimidine-2,4-dione;hydrochloride
CID 119468653
3-[2-[2-(aminomethyl)piperidin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one
CID 119469481
2-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-5-bromoisoindole-1,3-dione;hydrochloride
CID 119632970
3-[2-[2-(aminomethyl)piperidin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one;hydrochloride
CID 119469480

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(aminomethyl)piperidin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of 2-[2-[2-(aminomethyl)piperidin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (CID 119469336) is 2-[2-[2-(aminomethyl)piperidin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for 2-[2-[2-(aminomethyl)piperidin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for 2-[2-[2-(aminomethyl)piperidin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is NCC1CCCCN1C(=O)CN1C(=O)C2C3CCC(O3)C2C1=O.
What is the InChIKey of 2-[2-[2-(aminomethyl)piperidin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is KQIROJRYBLYDHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4/c17-7-9-3-1-2-6-18(9)12(20)8-19-15(21)13-10-4-5-11(23-10)14(13)16(19)22/h9-11,13-14H,1-8,17H2.
What are the key properties of 2-[2-[2-(aminomethyl)piperidin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
2-[2-[2-(aminomethyl)piperidin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 321.38 g/mol, XLogP of -0.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(aminomethyl)piperidin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 119469336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).