1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-2-(8-azabicyclo[3.2.1]octan-3-yl)ethanone;hydrochloride

C17H27ClN2O2 — CID 119803643

IUPAC1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-2-(8-azabicyclo[3.2.1]octan-3-yl)ethanone;hydrochloride
SMILESCl.O=C(CC1CC2CCC(C1)N2)N1CC2C3CCC(O3)C2C1
InChIInChI=1S/C17H26N2O2.ClH/c20-17(7-10-5-11-1-2-12(6-10)18-11)19-8-13-14(9-19)16-4-3-15(13)21-16;/h10-16,18H,1-9H2;1H
InChIKeyBOUYUNVBZYXMGM-UHFFFAOYSA-N
MW326.87 g/mol
LogP1.96
Rot. Bonds2

About 1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-2-(8-azabicyclo[3.2.1]octan-3-yl)ethanone;hydrochloride

1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-2-(8-azabicyclo[3.2.1]octan-3-yl)ethanone;hydrochloride (PubChem CID 119803643) has the molecular formula C17H27ClN2O2 and a molecular weight of 326.87 g/mol. Its IUPAC name is 1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-2-(8-azabicyclo[3.2.1]octan-3-yl)ethanone;hydrochloride.

Molecular Properties

Compound Name1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-2-(8-azabicyclo[3.2.1]octan-3-yl)ethanone;hydrochloride
PubChem CID119803643
Molecular FormulaC17H27ClN2O2
Molecular Weight326.87 g/mol
Exact Mass326.18
IUPAC Name1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-2-(8-azabicyclo[3.2.1]octan-3-yl)ethanone;hydrochloride
SMILESCl.O=C(CC1CC2CCC(C1)N2)N1CC2C3CCC(O3)C2C1
InChIInChI=1S/C17H26N2O2.ClH/c20-17(7-10-5-11-1-2-12(6-10)18-11)19-8-13-14(9-19)16-4-3-15(13)21-16;/h10-16,18H,1-9H2;1H
InChIKeyBOUYUNVBZYXMGM-UHFFFAOYSA-N
XLogP1.96
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.87
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-2-(8-azabicyclo[3.2.1]octan-3-yl)ethanone;hydrochloride with MolForge

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Related Compounds

2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(3-methylpiperidin-1-yl)ethanone
CID 79607325
1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-3-aminopropan-1-one;hydrochloride
CID 119335042
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(4-ethylpiperazin-1-yl)ethanone
CID 79607332
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[2-(methoxymethyl)morpholin-4-yl]ethanone
CID 119793029
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(8-azaspiro[4.5]decan-8-yl)ethanone
CID 79611050
1-(4-acetyl-1,4-diazepan-1-yl)-2-(8-azabicyclo[3.2.1]octan-3-yl)ethanone
CID 79610796
1-[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]piperidine-4-carboxamide
CID 79607842
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(3,4-dimethylpiperazin-1-yl)ethanone
CID 79614821
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[3-(2-methylpropyl)piperidin-1-yl]ethanone;hydrochloride
CID 119807830
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(2,5-dimethylmorpholin-4-yl)ethanone
CID 79606856
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]ethanone;dihydrochloride
CID 119836910
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)ethanone;hydrochloride
CID 119768932

Frequently Asked Questions

What is the IUPAC name of 1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-2-(8-azabicyclo[3.2.1]octan-3-yl)ethanone;hydrochloride?
The IUPAC name of 1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-2-(8-azabicyclo[3.2.1]octan-3-yl)ethanone;hydrochloride (CID 119803643) is 1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-2-(8-azabicyclo[3.2.1]octan-3-yl)ethanone;hydrochloride.
What is the SMILES notation for 1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-2-(8-azabicyclo[3.2.1]octan-3-yl)ethanone;hydrochloride?
The canonical SMILES for 1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-2-(8-azabicyclo[3.2.1]octan-3-yl)ethanone;hydrochloride is Cl.O=C(CC1CC2CCC(C1)N2)N1CC2C3CCC(O3)C2C1.
What is the InChIKey of 1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-2-(8-azabicyclo[3.2.1]octan-3-yl)ethanone;hydrochloride?
The InChIKey is BOUYUNVBZYXMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2.ClH/c20-17(7-10-5-11-1-2-12(6-10)18-11)19-8-13-14(9-19)16-4-3-15(13)21-16;/h10-16,18H,1-9H2;1H.
What are the key properties of 1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-2-(8-azabicyclo[3.2.1]octan-3-yl)ethanone;hydrochloride?
1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-2-(8-azabicyclo[3.2.1]octan-3-yl)ethanone;hydrochloride has a molecular weight of 326.87 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-2-(8-azabicyclo[3.2.1]octan-3-yl)ethanone;hydrochloride is sourced from PubChem (CID 119803643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).