6,7-dimethoxy-N'-methyl-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide

C21H26F3IN4O3 — CID 111268784

IUPAC6,7-dimethoxy-N'-methyl-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccnc(OCC(F)(F)F)c1)N1CCc2cc(OC)c(OC)cc2C1.I
InChIInChI=1S/C21H25F3N4O3.HI/c1-25-20(27-11-14-4-6-26-19(8-14)31-13-21(22,23)24)28-7-5-15-9-17(29-2)18(30-3)10-16(15)12-28;/h4,6,8-10H,5,7,11-13H2,1-3H3,(H,25,27);1H
InChIKeyJNYYRKAHHJUBQV-UHFFFAOYSA-N
MW566.36 g/mol
LogP3.79
Rot. Bonds6

About 6,7-dimethoxy-N'-methyl-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide

6,7-dimethoxy-N'-methyl-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide (PubChem CID 111268784) has the molecular formula C21H26F3IN4O3 and a molecular weight of 566.36 g/mol. Its IUPAC name is 6,7-dimethoxy-N'-methyl-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide.

Molecular Properties

Compound Name6,7-dimethoxy-N'-methyl-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
PubChem CID111268784
Molecular FormulaC21H26F3IN4O3
Molecular Weight566.36 g/mol
Exact Mass566.10
IUPAC Name6,7-dimethoxy-N'-methyl-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccnc(OCC(F)(F)F)c1)N1CCc2cc(OC)c(OC)cc2C1.I
InChIInChI=1S/C21H25F3N4O3.HI/c1-25-20(27-11-14-4-6-26-19(8-14)31-13-21(22,23)24)28-7-5-15-9-17(29-2)18(30-3)10-16(15)12-28;/h4,6,8-10H,5,7,11-13H2,1-3H3,(H,25,27);1H
InChIKeyJNYYRKAHHJUBQV-UHFFFAOYSA-N
XLogP3.79
TPSA68.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.36
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

6,7-dimethoxy-N'-methyl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111269992
4-(4-methoxyphenyl)-N'-methyl-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]piperazine-1-carboximidamide
CID 111242245
6,7-dimethoxy-N-[[4-(methoxymethyl)phenyl]methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111268577
N-(1,3-benzodioxol-5-ylmethyl)-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111269750
6,7-dimethoxy-N'-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111269366
6,7-dimethoxy-N-[(2-methoxyphenyl)methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111268884
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111269368
methyl N-[4-[[[C-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]carbamate;hydroiodide
CID 111269150
6,7-dimethoxy-N'-methyl-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269673
N-ethyl-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269073
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269715
6,7-dimethoxy-N'-methyl-N-[(3-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269443

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-N'-methyl-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?
The IUPAC name of 6,7-dimethoxy-N'-methyl-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide (CID 111268784) is 6,7-dimethoxy-N'-methyl-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide.
What is the SMILES notation for 6,7-dimethoxy-N'-methyl-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?
The canonical SMILES for 6,7-dimethoxy-N'-methyl-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide is C/N=C(\NCc1ccnc(OCC(F)(F)F)c1)N1CCc2cc(OC)c(OC)cc2C1.I.
What is the InChIKey of 6,7-dimethoxy-N'-methyl-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?
The InChIKey is JNYYRKAHHJUBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N4O3.HI/c1-25-20(27-11-14-4-6-26-19(8-14)31-13-21(22,23)24)28-7-5-15-9-17(29-2)18(30-3)10-16(15)12-28;/h4,6,8-10H,5,7,11-13H2,1-3H3,(H,25,27);1H.
What are the key properties of 6,7-dimethoxy-N'-methyl-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?
6,7-dimethoxy-N'-methyl-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide has a molecular weight of 566.36 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-N'-methyl-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide is sourced from PubChem (CID 111268784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).