1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl-(3-aminocyclopentyl)methanone;hydrochloride

C14H23ClN2O2 — CID 119803627

IUPAC1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl-(3-aminocyclopentyl)methanone;hydrochloride
SMILESCl.NC1CCC(C(=O)N2CC3C4CCC(O4)C3C2)C1
InChIInChI=1S/C14H22N2O2.ClH/c15-9-2-1-8(5-9)14(17)16-6-10-11(7-16)13-4-3-12(10)18-13;/h8-13H,1-7,15H2;1H
InChIKeyWHPGHDSKACVEBD-UHFFFAOYSA-N
MW286.80 g/mol
LogP1.17
Rot. Bonds1

About 1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl-(3-aminocyclopentyl)methanone;hydrochloride

1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl-(3-aminocyclopentyl)methanone;hydrochloride (PubChem CID 119803627) has the molecular formula C14H23ClN2O2 and a molecular weight of 286.80 g/mol. Its IUPAC name is 1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl-(3-aminocyclopentyl)methanone;hydrochloride.

Molecular Properties

Compound Name1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl-(3-aminocyclopentyl)methanone;hydrochloride
PubChem CID119803627
Molecular FormulaC14H23ClN2O2
Molecular Weight286.80 g/mol
Exact Mass286.14
IUPAC Name1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl-(3-aminocyclopentyl)methanone;hydrochloride
SMILESCl.NC1CCC(C(=O)N2CC3C4CCC(O4)C3C2)C1
InChIInChI=1S/C14H22N2O2.ClH/c15-9-2-1-8(5-9)14(17)16-6-10-11(7-16)13-4-3-12(10)18-13;/h8-13H,1-7,15H2;1H
InChIKeyWHPGHDSKACVEBD-UHFFFAOYSA-N
XLogP1.17
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.80
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl-(3-aminocyclohexyl)methanone;hydrochloride
CID 119803631
(3-aminocyclopentyl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 104958585
(3-aminocyclopentyl)-(3-hydroxyazetidin-1-yl)methanone
CID 107217532
(3-aminocyclopentyl)-(3,5-dimethylpiperidin-1-yl)methanone
CID 66032470
[(1S,3S)-3-aminocyclopentyl]-pyrrolidin-1-ylmethanone
CID 97030843
(3-aminocyclopentyl)-(3,4,5-trimethylpiperazin-1-yl)methanone
CID 114536713
(3-aminocyclopentyl)-(azetidin-1-yl)methanone
CID 130546940
1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl(piperidin-3-yl)methanone;hydrochloride
CID 119335062
(3-aminocyclopentyl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone
CID 81464820
[4-(3-aminocyclopentanecarbonyl)piperazin-1-yl]-cyclohexylmethanone;hydrochloride
CID 119755471
1-(3-aminocyclopentanecarbonyl)piperidine-4-carboxamide
CID 66030476
(3-aminocyclopentyl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone;dihydrochloride
CID 119858264

Frequently Asked Questions

What is the IUPAC name of 1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl-(3-aminocyclopentyl)methanone;hydrochloride?
The IUPAC name of 1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl-(3-aminocyclopentyl)methanone;hydrochloride (CID 119803627) is 1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl-(3-aminocyclopentyl)methanone;hydrochloride.
What is the SMILES notation for 1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl-(3-aminocyclopentyl)methanone;hydrochloride?
The canonical SMILES for 1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl-(3-aminocyclopentyl)methanone;hydrochloride is Cl.NC1CCC(C(=O)N2CC3C4CCC(O4)C3C2)C1.
What is the InChIKey of 1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl-(3-aminocyclopentyl)methanone;hydrochloride?
The InChIKey is WHPGHDSKACVEBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2.ClH/c15-9-2-1-8(5-9)14(17)16-6-10-11(7-16)13-4-3-12(10)18-13;/h8-13H,1-7,15H2;1H.
What are the key properties of 1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl-(3-aminocyclopentyl)methanone;hydrochloride?
1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl-(3-aminocyclopentyl)methanone;hydrochloride has a molecular weight of 286.80 g/mol, XLogP of 1.17, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl-(3-aminocyclopentyl)methanone;hydrochloride is sourced from PubChem (CID 119803627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).