N-ethyl-N'-[(6-imidazol-1-yl-3-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide

C20H29IN6 — CID 109442692

IUPACN-ethyl-N'-[(6-imidazol-1-yl-3-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(-n2ccnc2)nc1)N1CC2CCCCC2C1.I
InChIInChI=1S/C20H28N6.HI/c1-2-22-20(26-13-17-5-3-4-6-18(17)14-26)24-12-16-7-8-19(23-11-16)25-10-9-21-15-25;/h7-11,15,17-18H,2-6,12-14H2,1H3,(H,22,24);1H
InChIKeyHYZPIYJNEVOLDI-UHFFFAOYSA-N
MW480.40 g/mol
LogP3.47
Rot. Bonds4

About N-ethyl-N'-[(6-imidazol-1-yl-3-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide

N-ethyl-N'-[(6-imidazol-1-yl-3-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide (PubChem CID 109442692) has the molecular formula C20H29IN6 and a molecular weight of 480.40 g/mol. Its IUPAC name is N-ethyl-N'-[(6-imidazol-1-yl-3-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[(6-imidazol-1-yl-3-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
PubChem CID109442692
Molecular FormulaC20H29IN6
Molecular Weight480.40 g/mol
Exact Mass480.15
IUPAC NameN-ethyl-N'-[(6-imidazol-1-yl-3-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(-n2ccnc2)nc1)N1CC2CCCCC2C1.I
InChIInChI=1S/C20H28N6.HI/c1-2-22-20(26-13-17-5-3-4-6-18(17)14-26)24-12-16-7-8-19(23-11-16)25-10-9-21-15-25;/h7-11,15,17-18H,2-6,12-14H2,1H3,(H,22,24);1H
InChIKeyHYZPIYJNEVOLDI-UHFFFAOYSA-N
XLogP3.47
TPSA58.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.40
LogP ≤ 53.47
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

4-acetyl-N-ethyl-N'-[(6-imidazol-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide
CID 110963877
N-ethyl-N'-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109442372
N-ethyl-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109442785
N-ethyl-N'-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109442373
N-ethyl-N'-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109444368
N-ethyl-N'-[(6-imidazol-1-yl-3-pyridinyl)methyl]-4-(2-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111133716
1-ethyl-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111139556
N-ethyl-N'-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109444369
N-ethyl-N'-[(2-methoxy-4-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109443404
(3R)-N-ethyl-3-hydroxy-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]pyrrolidine-1-carboximidamide
CID 111551496
1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111957264
N-ethyl-N'-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-phenylpyrrolidine-1-carboximidamide
CID 111723113

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[(6-imidazol-1-yl-3-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[(6-imidazol-1-yl-3-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide (CID 109442692) is N-ethyl-N'-[(6-imidazol-1-yl-3-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[(6-imidazol-1-yl-3-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[(6-imidazol-1-yl-3-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide is CCN/C(=N\Cc1ccc(-n2ccnc2)nc1)N1CC2CCCCC2C1.I.
What is the InChIKey of N-ethyl-N'-[(6-imidazol-1-yl-3-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
The InChIKey is HYZPIYJNEVOLDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6.HI/c1-2-22-20(26-13-17-5-3-4-6-18(17)14-26)24-12-16-7-8-19(23-11-16)25-10-9-21-15-25;/h7-11,15,17-18H,2-6,12-14H2,1H3,(H,22,24);1H.
What are the key properties of N-ethyl-N'-[(6-imidazol-1-yl-3-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
N-ethyl-N'-[(6-imidazol-1-yl-3-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide has a molecular weight of 480.40 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[(6-imidazol-1-yl-3-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide is sourced from PubChem (CID 109442692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).