N'-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide

C15H24IN5O — CID 119144299

IUPACN'-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1cnn(C)c1)N1CC2C3CCC(O3)C2C1.I
InChIInChI=1S/C15H23N5O.HI/c1-16-15(17-5-10-6-18-19(2)7-10)20-8-11-12(9-20)14-4-3-13(11)21-14;/h6-7,11-14H,3-5,8-9H2,1-2H3,(H,16,17);1H
InChIKeyRJSUFSGQVHAKGB-UHFFFAOYSA-N
MW417.30 g/mol
LogP1.22
Rot. Bonds2

About N'-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide

N'-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide (PubChem CID 119144299) has the molecular formula C15H24IN5O and a molecular weight of 417.30 g/mol. Its IUPAC name is N'-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
PubChem CID119144299
Molecular FormulaC15H24IN5O
Molecular Weight417.30 g/mol
Exact Mass417.10
IUPAC NameN'-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1cnn(C)c1)N1CC2C3CCC(O3)C2C1.I
InChIInChI=1S/C15H23N5O.HI/c1-16-15(17-5-10-6-18-19(2)7-10)20-8-11-12(9-20)14-4-3-13(11)21-14;/h6-7,11-14H,3-5,8-9H2,1-2H3,(H,16,17);1H
InChIKeyRJSUFSGQVHAKGB-UHFFFAOYSA-N
XLogP1.22
TPSA54.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.30
LogP ≤ 51.22
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',3,5-trimethyl-N-[(1-methylpyrazol-4-yl)methyl]piperidine-1-carboximidamide
CID 111153617
N-[(2-methoxy-4-pyridinyl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119144599
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119145226
N-[(3-bromo-5-fluorophenyl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119144746
N'-methyl-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119145130
N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119160797
N'-methyl-N-[(2-methylpyrimidin-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119144194
N-[(2-cyclohexyloxy-4-pyridinyl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119144433
N'-methyl-N-[(5-phenyl-1H-imidazol-2-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119145071
N,N'-dimethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119144047
N-[2-(3,5-dichlorophenyl)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119144293
N'-methyl-N-(2-pyrazol-1-ylethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119145070

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide (CID 119144299) is N'-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide is C/N=C(\NCc1cnn(C)c1)N1CC2C3CCC(O3)C2C1.I.
What is the InChIKey of N'-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide?
The InChIKey is RJSUFSGQVHAKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5O.HI/c1-16-15(17-5-10-6-18-19(2)7-10)20-8-11-12(9-20)14-4-3-13(11)21-14;/h6-7,11-14H,3-5,8-9H2,1-2H3,(H,16,17);1H.
What are the key properties of N'-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide?
N'-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide has a molecular weight of 417.30 g/mol, XLogP of 1.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide is sourced from PubChem (CID 119144299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).