methyl 3-[[1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl(ethylamino)methylidene]amino]propanoate;hydroiodide

C15H26IN3O3 — CID 119145039

IUPACmethyl 3-[[1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl(ethylamino)methylidene]amino]propanoate;hydroiodide
SMILESCCN/C(=N\CCC(=O)OC)N1CC2C3CCC(O3)C2C1.I
InChIInChI=1S/C15H25N3O3.HI/c1-3-16-15(17-7-6-14(19)20-2)18-8-10-11(9-18)13-5-4-12(10)21-13;/h10-13H,3-9H2,1-2H3,(H,16,17);1H
InChIKeyZIQHAMSIINNOJH-UHFFFAOYSA-N
MW423.30 g/mol
LogP1.24
Rot. Bonds4

About methyl 3-[[1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl(ethylamino)methylidene]amino]propanoate;hydroiodide

methyl 3-[[1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl(ethylamino)methylidene]amino]propanoate;hydroiodide (PubChem CID 119145039) has the molecular formula C15H26IN3O3 and a molecular weight of 423.30 g/mol. Its IUPAC name is methyl 3-[[1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl(ethylamino)methylidene]amino]propanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 3-[[1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl(ethylamino)methylidene]amino]propanoate;hydroiodide
PubChem CID119145039
Molecular FormulaC15H26IN3O3
Molecular Weight423.30 g/mol
Exact Mass423.10
IUPAC Namemethyl 3-[[1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl(ethylamino)methylidene]amino]propanoate;hydroiodide
SMILESCCN/C(=N\CCC(=O)OC)N1CC2C3CCC(O3)C2C1.I
InChIInChI=1S/C15H25N3O3.HI/c1-3-16-15(17-7-6-14(19)20-2)18-8-10-11(9-18)13-5-4-12(10)21-13;/h10-13H,3-9H2,1-2H3,(H,16,17);1H
InChIKeyZIQHAMSIINNOJH-UHFFFAOYSA-N
XLogP1.24
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.30
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-methylpropyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119144539
N-ethyl-N'-(2-prop-2-ynylsulfanylethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119160775
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'-(oxan-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119144545
N'-(2-bromoprop-2-enyl)-N-ethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119144552
methyl 3-[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]propanoate;hydroiodide
CID 111739881
methyl 6-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]hexanoate
CID 109442313
N-ethyl-N'-[2-(3-methylmorpholin-4-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119144133
N-ethyl-N'-(furan-3-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119145041
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'-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119144333
N'-[(1-cyclopropylpyrrolidin-3-yl)methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119145255

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl(ethylamino)methylidene]amino]propanoate;hydroiodide?
The IUPAC name of methyl 3-[[1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl(ethylamino)methylidene]amino]propanoate;hydroiodide (CID 119145039) is methyl 3-[[1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl(ethylamino)methylidene]amino]propanoate;hydroiodide.
What is the SMILES notation for methyl 3-[[1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl(ethylamino)methylidene]amino]propanoate;hydroiodide?
The canonical SMILES for methyl 3-[[1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl(ethylamino)methylidene]amino]propanoate;hydroiodide is CCN/C(=N\CCC(=O)OC)N1CC2C3CCC(O3)C2C1.I.
What is the InChIKey of methyl 3-[[1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl(ethylamino)methylidene]amino]propanoate;hydroiodide?
The InChIKey is ZIQHAMSIINNOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O3.HI/c1-3-16-15(17-7-6-14(19)20-2)18-8-10-11(9-18)13-5-4-12(10)21-13;/h10-13H,3-9H2,1-2H3,(H,16,17);1H.
What are the key properties of methyl 3-[[1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl(ethylamino)methylidene]amino]propanoate;hydroiodide?
methyl 3-[[1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl(ethylamino)methylidene]amino]propanoate;hydroiodide has a molecular weight of 423.30 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl(ethylamino)methylidene]amino]propanoate;hydroiodide is sourced from PubChem (CID 119145039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).