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

C17H27ClN2O2 — CID 119335036

IUPAC1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)methanone;hydrochloride
SMILESCl.O=C(C1CC2CCCCC2N1)N1CC2C3CCC(O3)C2C1
InChIInChI=1S/C17H26N2O2.ClH/c20-17(14-7-10-3-1-2-4-13(10)18-14)19-8-11-12(9-19)16-6-5-15(11)21-16;/h10-16,18H,1-9H2;1H
InChIKeyKYTVEZNYMOIQNG-UHFFFAOYSA-N
MW326.87 g/mol
LogP1.96
Rot. Bonds1

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

1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)methanone;hydrochloride (PubChem CID 119335036) has the molecular formula C17H27ClN2O2 and a molecular weight of 326.87 g/mol. Its IUPAC name is 1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)methanone;hydrochloride.

Molecular Properties

Compound Name1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)methanone;hydrochloride
PubChem CID119335036
Molecular FormulaC17H27ClN2O2
Molecular Weight326.87 g/mol
Exact Mass326.18
IUPAC Name1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)methanone;hydrochloride
SMILESCl.O=C(C1CC2CCCCC2N1)N1CC2C3CCC(O3)C2C1
InChIInChI=1S/C17H26N2O2.ClH/c20-17(14-7-10-3-1-2-4-13(10)18-14)19-8-11-12(9-19)16-6-5-15(11)21-16;/h10-16,18H,1-9H2;1H
InChIKeyKYTVEZNYMOIQNG-UHFFFAOYSA-N
XLogP1.96
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
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 1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)methanone;hydrochloride with MolForge

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Related Compounds

2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl(piperidin-1-yl)methanone
CID 24693158
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[2-(hydroxymethyl)morpholin-4-yl]methanone;hydrochloride
CID 119322362
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl(1,4-oxazepan-4-yl)methanone;hydrochloride
CID 119295492
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114678313
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(4-cyclopentyloxypiperidin-1-yl)methanone;hydrochloride
CID 119312935
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(3-ethylpyrrolidin-1-yl)methanone;hydrochloride
CID 119345006
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(4-methyl-1,4-diazepan-1-yl)methanone
CID 43209381
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(3-ethylpiperidin-1-yl)methanone
CID 43584539
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-(diethylamino)pyrrolidin-1-yl]methanone;dihydrochloride
CID 119843254
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-(3,3-difluoroazetidine-1-carbonyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]methanone
CID 162450660
N-[[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)morpholin-2-yl]methyl]acetamide;hydrochloride
CID 119326650
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone
CID 43628220

Frequently Asked Questions

What is the IUPAC name of 1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)methanone;hydrochloride?
The IUPAC name of 1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)methanone;hydrochloride (CID 119335036) is 1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)methanone;hydrochloride.
What is the SMILES notation for 1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)methanone;hydrochloride?
The canonical SMILES for 1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)methanone;hydrochloride is Cl.O=C(C1CC2CCCCC2N1)N1CC2C3CCC(O3)C2C1.
What is the InChIKey of 1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)methanone;hydrochloride?
The InChIKey is KYTVEZNYMOIQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2.ClH/c20-17(14-7-10-3-1-2-4-13(10)18-14)19-8-11-12(9-19)16-6-5-15(11)21-16;/h10-16,18H,1-9H2;1H.
What are the key properties of 1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)methanone;hydrochloride?
1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)methanone;hydrochloride has a molecular weight of 326.87 g/mol, XLogP of 1.96, 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(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)methanone;hydrochloride is sourced from PubChem (CID 119335036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).