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

C21H35IN6 — CID 109442062

IUPACN'-methyl-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccc(N2CCN(C)CC2)nc1)N1CC2CCCCC2C1.I
InChIInChI=1S/C21H34N6.HI/c1-22-21(27-15-18-5-3-4-6-19(18)16-27)24-14-17-7-8-20(23-13-17)26-11-9-25(2)10-12-26;/h7-8,13,18-19H,3-6,9-12,14-16H2,1-2H3,(H,22,24);1H
InChIKeyYIRUXIUPNPXDNP-UHFFFAOYSA-N
MW498.46 g/mol
LogP2.65
Rot. Bonds3

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

N'-methyl-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide (PubChem CID 109442062) has the molecular formula C21H35IN6 and a molecular weight of 498.46 g/mol. Its IUPAC name is N'-methyl-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
PubChem CID109442062
Molecular FormulaC21H35IN6
Molecular Weight498.46 g/mol
Exact Mass498.20
IUPAC NameN'-methyl-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccc(N2CCN(C)CC2)nc1)N1CC2CCCCC2C1.I
InChIInChI=1S/C21H34N6.HI/c1-22-21(27-15-18-5-3-4-6-19(18)16-27)24-14-17-7-8-20(23-13-17)26-11-9-25(2)10-12-26;/h7-8,13,18-19H,3-6,9-12,14-16H2,1-2H3,(H,22,24);1H
InChIKeyYIRUXIUPNPXDNP-UHFFFAOYSA-N
XLogP2.65
TPSA47.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.46
LogP ≤ 52.65
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

1-cyclopentyl-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 110992552
N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109444240
N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-N',3,5-trimethylpiperidine-1-carboximidamide
CID 111154644
2-cyclopentyl-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]pyrrolidine-1-carboxamide
CID 87036049
1-benzyl-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 110954761
N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-N'-methyl-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111724330
4-(furan-2-carbonyl)-N'-methyl-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111168792
N'-methyl-4-pyridin-2-yl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111219776
N'-methyl-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109442861
N'-methyl-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-2,3-dihydroindole-1-carboximidamide
CID 110985120
N-ethyl-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109442785
N-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-N',3,5-trimethylpiperidine-1-carboximidamide;hydroiodide
CID 111153167

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide (CID 109442062) is N'-methyl-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide is C/N=C(\NCc1ccc(N2CCN(C)CC2)nc1)N1CC2CCCCC2C1.I.
What is the InChIKey of N'-methyl-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
The InChIKey is YIRUXIUPNPXDNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N6.HI/c1-22-21(27-15-18-5-3-4-6-19(18)16-27)24-14-17-7-8-20(23-13-17)26-11-9-25(2)10-12-26;/h7-8,13,18-19H,3-6,9-12,14-16H2,1-2H3,(H,22,24);1H.
What are the key properties of N'-methyl-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
N'-methyl-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide has a molecular weight of 498.46 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide is sourced from PubChem (CID 109442062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).