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

C22H33IN4O — CID 119145273

IUPACN'-[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
SMILESCCN/C(=N\CCN1CCc2ccccc2C1)N1CC2C3CCC(O3)C2C1.I
InChIInChI=1S/C22H32N4O.HI/c1-2-23-22(26-14-18-19(15-26)21-8-7-20(18)27-21)24-10-12-25-11-9-16-5-3-4-6-17(16)13-25;/h3-6,18-21H,2,7-15H2,1H3,(H,23,24);1H
InChIKeyIXEBONGFSIKYLJ-UHFFFAOYSA-N
MW496.44 g/mol
LogP2.74
Rot. Bonds4

About 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

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 (PubChem CID 119145273) has the molecular formula C22H33IN4O and a molecular weight of 496.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN'-[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
PubChem CID119145273
Molecular FormulaC22H33IN4O
Molecular Weight496.44 g/mol
Exact Mass496.17
IUPAC NameN'-[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
SMILESCCN/C(=N\CCN1CCc2ccccc2C1)N1CC2C3CCC(O3)C2C1.I
InChIInChI=1S/C22H32N4O.HI/c1-2-23-22(26-14-18-19(15-26)21-8-7-20(18)27-21)24-10-12-25-11-9-16-5-3-4-6-17(16)13-25;/h3-6,18-21H,2,7-15H2,1H3,(H,23,24);1H
InChIKeyIXEBONGFSIKYLJ-UHFFFAOYSA-N
XLogP2.74
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.44
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

Analyze 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 with MolForge

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Related Compounds

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
N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111726092
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
methyl 1-[N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254658
N-ethyl-N'-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110947025
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-[[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'-[2-(4-acetylpiperazin-1-yl)ethyl]-N-ethyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110946548
N'-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111166228
N-ethyl-N'-(3-morpholin-4-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110946829
N-ethyl-N'-[(4-methylmorpholin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110946924
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN/C(=N\CCN1CCc2ccccc2C1)N1CC2C3CCC(O3)C2C1.I.
What is the InChIKey of 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?
The InChIKey is IXEBONGFSIKYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O.HI/c1-2-23-22(26-14-18-19(15-26)21-8-7-20(18)27-21)24-10-12-25-11-9-16-5-3-4-6-17(16)13-25;/h3-6,18-21H,2,7-15H2,1H3,(H,23,24);1H.
What are the key properties of 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?
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 has a molecular weight of 496.44 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 119145273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).