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

C15H27ClN2O2 — CID 119803619

IUPAC1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-7-aminoheptan-1-one;hydrochloride
SMILESCl.NCCCCCCC(=O)N1CC2C3CCC(O3)C2C1
InChIInChI=1S/C15H26N2O2.ClH/c16-8-4-2-1-3-5-15(18)17-9-11-12(10-17)14-7-6-13(11)19-14;/h11-14H,1-10,16H2;1H
InChIKeyKQXNXOSTVBZKEV-UHFFFAOYSA-N
MW302.85 g/mol
LogP1.95
Rot. Bonds6

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

1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-7-aminoheptan-1-one;hydrochloride (PubChem CID 119803619) has the molecular formula C15H27ClN2O2 and a molecular weight of 302.85 g/mol. Its IUPAC name is 1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-7-aminoheptan-1-one;hydrochloride.

Molecular Properties

Compound Name1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-7-aminoheptan-1-one;hydrochloride
PubChem CID119803619
Molecular FormulaC15H27ClN2O2
Molecular Weight302.85 g/mol
Exact Mass302.18
IUPAC Name1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-7-aminoheptan-1-one;hydrochloride
SMILESCl.NCCCCCCC(=O)N1CC2C3CCC(O3)C2C1
InChIInChI=1S/C15H26N2O2.ClH/c16-8-4-2-1-3-5-15(18)17-9-11-12(10-17)14-7-6-13(11)19-14;/h11-14H,1-10,16H2;1H
InChIKeyKQXNXOSTVBZKEV-UHFFFAOYSA-N
XLogP1.95
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.85
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-3-aminopropan-1-one;hydrochloride
CID 119335042
7-amino-1-(3-hydroxyazetidin-1-yl)heptan-1-one
CID 107217559
1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-3-aminobutan-1-one;hydrochloride
CID 119803653
1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-2-(methylamino)ethanone;hydrochloride
CID 119803635
7-amino-1-(3,4,5-trimethylpiperazin-1-yl)heptan-1-one
CID 114536825
7-amino-1-(4-propan-2-ylpiperidin-1-yl)heptan-1-one;hydrochloride
CID 119806012
7-amino-1-[2-(hydroxymethyl)morpholin-4-yl]heptan-1-one
CID 81203461
6-amino-1-[2-(hydroxymethyl)morpholin-4-yl]hexan-1-one
CID 81204003
7-amino-1-pyrrolidin-1-ylheptan-1-one
CID 24707646
6-amino-1-[4-(hydroxymethyl)piperidin-1-yl]hexan-1-one
CID 43133252
1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-2-(4-aminophenyl)ethanone;hydrochloride
CID 119803623
6-amino-1-(3-nitrosopyrrolidin-1-yl)hexan-1-one
CID 178062004

Frequently Asked Questions

What is the IUPAC name of 1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-7-aminoheptan-1-one;hydrochloride?
The IUPAC name of 1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-7-aminoheptan-1-one;hydrochloride (CID 119803619) is 1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-7-aminoheptan-1-one;hydrochloride.
What is the SMILES notation for 1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-7-aminoheptan-1-one;hydrochloride?
The canonical SMILES for 1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-7-aminoheptan-1-one;hydrochloride is Cl.NCCCCCCC(=O)N1CC2C3CCC(O3)C2C1.
What is the InChIKey of 1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-7-aminoheptan-1-one;hydrochloride?
The InChIKey is KQXNXOSTVBZKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O2.ClH/c16-8-4-2-1-3-5-15(18)17-9-11-12(10-17)14-7-6-13(11)19-14;/h11-14H,1-10,16H2;1H.
What are the key properties of 1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-7-aminoheptan-1-one;hydrochloride?
1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-7-aminoheptan-1-one;hydrochloride has a molecular weight of 302.85 g/mol, XLogP of 1.95, 6 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)-7-aminoheptan-1-one;hydrochloride is sourced from PubChem (CID 119803619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).