N-ethyl-N'-[2-(pyrazin-2-ylamino)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide

C17H27IN6O — CID 119144359

IUPACN-ethyl-N'-[2-(pyrazin-2-ylamino)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCNc1cnccn1)N1CC2C3CCC(O3)C2C1.I
InChIInChI=1S/C17H26N6O.HI/c1-2-19-17(22-8-7-21-16-9-18-5-6-20-16)23-10-12-13(11-23)15-4-3-14(12)24-15;/h5-6,9,12-15H,2-4,7-8,10-11H2,1H3,(H,19,22)(H,20,21);1H
InChIKeyADBZNSOJMOGVIL-UHFFFAOYSA-N
MW458.35 g/mol
LogP1.58
Rot. Bonds5

About N-ethyl-N'-[2-(pyrazin-2-ylamino)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide

N-ethyl-N'-[2-(pyrazin-2-ylamino)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide (PubChem CID 119144359) has the molecular formula C17H27IN6O and a molecular weight of 458.35 g/mol. Its IUPAC name is N-ethyl-N'-[2-(pyrazin-2-ylamino)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[2-(pyrazin-2-ylamino)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
PubChem CID119144359
Molecular FormulaC17H27IN6O
Molecular Weight458.35 g/mol
Exact Mass458.13
IUPAC NameN-ethyl-N'-[2-(pyrazin-2-ylamino)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCNc1cnccn1)N1CC2C3CCC(O3)C2C1.I
InChIInChI=1S/C17H26N6O.HI/c1-2-19-17(22-8-7-21-16-9-18-5-6-20-16)23-10-12-13(11-23)15-4-3-14(12)24-15;/h5-6,9,12-15H,2-4,7-8,10-11H2,1H3,(H,19,22)(H,20,21);1H
InChIKeyADBZNSOJMOGVIL-UHFFFAOYSA-N
XLogP1.58
TPSA74.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.35
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-N'-[2-(pyridin-2-ylamino)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119145145
N-ethyl-N'-[2-(pyrazin-2-ylamino)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 119115570
N-ethyl-N'-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119144719
N-ethyl-N'-[2-(pyrazin-2-ylamino)ethyl]-2-azaspiro[4.5]decane-2-carboximidamide
CID 119145308
N-[2-[[1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl(ethylamino)methylidene]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 119144681
N-ethyl-N'-[(6-methyl-3-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119145164
methyl 3-[[1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl(ethylamino)methylidene]amino]propanoate;hydroiodide
CID 119145039
N-ethyl-N'-(2-methylpropyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119144539
N-[2-[[C-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-N-methylcarbonimidoyl]amino]ethyl]pyrazine-2-carboxamide
CID 119144966
N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119145273
N-ethyl-N'-(furan-3-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119145041
N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119145051

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[2-(pyrazin-2-ylamino)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[2-(pyrazin-2-ylamino)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide (CID 119144359) is N-ethyl-N'-[2-(pyrazin-2-ylamino)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[2-(pyrazin-2-ylamino)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[2-(pyrazin-2-ylamino)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide is CCN/C(=N\CCNc1cnccn1)N1CC2C3CCC(O3)C2C1.I.
What is the InChIKey of N-ethyl-N'-[2-(pyrazin-2-ylamino)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide?
The InChIKey is ADBZNSOJMOGVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6O.HI/c1-2-19-17(22-8-7-21-16-9-18-5-6-20-16)23-10-12-13(11-23)15-4-3-14(12)24-15;/h5-6,9,12-15H,2-4,7-8,10-11H2,1H3,(H,19,22)(H,20,21);1H.
What are the key properties of N-ethyl-N'-[2-(pyrazin-2-ylamino)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide?
N-ethyl-N'-[2-(pyrazin-2-ylamino)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide has a molecular weight of 458.35 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[2-(pyrazin-2-ylamino)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide is sourced from PubChem (CID 119144359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).