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

C15H25ClN2O2 — CID 119803631

IUPAC1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl-(3-aminocyclohexyl)methanone;hydrochloride
SMILESCl.NC1CCCC(C(=O)N2CC3C4CCC(O4)C3C2)C1
InChIInChI=1S/C15H24N2O2.ClH/c16-10-3-1-2-9(6-10)15(18)17-7-11-12(8-17)14-5-4-13(11)19-14;/h9-14H,1-8,16H2;1H
InChIKeyPKMVXLTZIGZCHO-UHFFFAOYSA-N
MW300.83 g/mol
LogP1.56
Rot. Bonds1

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

1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl-(3-aminocyclohexyl)methanone;hydrochloride (PubChem CID 119803631) has the molecular formula C15H25ClN2O2 and a molecular weight of 300.83 g/mol. Its IUPAC name is 1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl-(3-aminocyclohexyl)methanone;hydrochloride.

Molecular Properties

Compound Name1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl-(3-aminocyclohexyl)methanone;hydrochloride
PubChem CID119803631
Molecular FormulaC15H25ClN2O2
Molecular Weight300.83 g/mol
Exact Mass300.16
IUPAC Name1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl-(3-aminocyclohexyl)methanone;hydrochloride
SMILESCl.NC1CCCC(C(=O)N2CC3C4CCC(O4)C3C2)C1
InChIInChI=1S/C15H24N2O2.ClH/c16-10-3-1-2-9(6-10)15(18)17-7-11-12(8-17)14-5-4-13(11)19-14;/h9-14H,1-8,16H2;1H
InChIKeyPKMVXLTZIGZCHO-UHFFFAOYSA-N
XLogP1.56
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.83
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 154910496
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CID 62775770
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(3-aminocyclohexyl)-(3,6-dihydro-2H-pyridin-1-yl)methanone
CID 104530546
(3-aminocyclohexyl)-(1-oxo-1,4-thiazinan-4-yl)methanone
CID 63046105
(3-aminocyclohexyl)-(2-ethylmorpholin-4-yl)methanone;hydrochloride
CID 119703676
[(1R,3S)-3-aminocyclohexyl]-(4-hydroxypiperidin-1-yl)methanone
CID 59401514

Frequently Asked Questions

What is the IUPAC name of 1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl-(3-aminocyclohexyl)methanone;hydrochloride?
The IUPAC name of 1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl-(3-aminocyclohexyl)methanone;hydrochloride (CID 119803631) is 1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl-(3-aminocyclohexyl)methanone;hydrochloride.
What is the SMILES notation for 1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl-(3-aminocyclohexyl)methanone;hydrochloride?
The canonical SMILES for 1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl-(3-aminocyclohexyl)methanone;hydrochloride is Cl.NC1CCCC(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-aminocyclohexyl)methanone;hydrochloride?
The InChIKey is PKMVXLTZIGZCHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2.ClH/c16-10-3-1-2-9(6-10)15(18)17-7-11-12(8-17)14-5-4-13(11)19-14;/h9-14H,1-8,16H2;1H.
What are the key properties of 1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl-(3-aminocyclohexyl)methanone;hydrochloride?
1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl-(3-aminocyclohexyl)methanone;hydrochloride has a molecular weight of 300.83 g/mol, XLogP of 1.56, 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-aminocyclohexyl)methanone;hydrochloride is sourced from PubChem (CID 119803631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).