N-ethyl-6,7-dimethoxy-N'-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide

C24H31IN6O2 — CID 111268794

IUPACN-ethyl-6,7-dimethoxy-N'-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(Cn2cncn2)c1)N1CCc2cc(OC)c(OC)cc2C1.I
InChIInChI=1S/C24H30N6O2.HI/c1-4-26-24(27-13-18-6-5-7-19(10-18)14-30-17-25-16-28-30)29-9-8-20-11-22(31-2)23(32-3)12-21(20)15-29;/h5-7,10-12,16-17H,4,8-9,13-15H2,1-3H3,(H,26,27);1H
InChIKeyJSWHAYPRIDSYKR-UHFFFAOYSA-N
MW562.46 g/mol
LogP3.49
Rot. Bonds7

About N-ethyl-6,7-dimethoxy-N'-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide

N-ethyl-6,7-dimethoxy-N'-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide (PubChem CID 111268794) has the molecular formula C24H31IN6O2 and a molecular weight of 562.46 g/mol. Its IUPAC name is N-ethyl-6,7-dimethoxy-N'-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-6,7-dimethoxy-N'-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
PubChem CID111268794
Molecular FormulaC24H31IN6O2
Molecular Weight562.46 g/mol
Exact Mass562.16
IUPAC NameN-ethyl-6,7-dimethoxy-N'-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(Cn2cncn2)c1)N1CCc2cc(OC)c(OC)cc2C1.I
InChIInChI=1S/C24H30N6O2.HI/c1-4-26-24(27-13-18-6-5-7-19(10-18)14-30-17-25-16-28-30)29-9-8-20-11-22(31-2)23(32-3)12-21(20)15-29;/h5-7,10-12,16-17H,4,8-9,13-15H2,1-3H3,(H,26,27);1H
InChIKeyJSWHAYPRIDSYKR-UHFFFAOYSA-N
XLogP3.49
TPSA76.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.46
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-ethyl-4-(2-methoxyphenyl)-N'-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide
CID 111133537
N-ethyl-N'-[(4-hydroxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269203
N-ethyl-4-(2-fluorophenyl)-N'-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111148945
2-[3-[[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide
CID 111984063
N-ethyl-N'-[[2-(hydroxymethyl)phenyl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111269822
N-ethyl-6,7-dimethoxy-N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269201
N-ethyl-6,7-dimethoxy-N'-(2-pyrazol-1-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111269994
N-ethyl-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269073
1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111296260
N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111269832
1-ethyl-3-[(4-methoxyphenyl)methyl]-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111183250
N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110947054

Frequently Asked Questions

What is the IUPAC name of N-ethyl-6,7-dimethoxy-N'-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-6,7-dimethoxy-N'-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide (CID 111268794) is N-ethyl-6,7-dimethoxy-N'-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-6,7-dimethoxy-N'-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-6,7-dimethoxy-N'-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide is CCN/C(=N\Cc1cccc(Cn2cncn2)c1)N1CCc2cc(OC)c(OC)cc2C1.I.
What is the InChIKey of N-ethyl-6,7-dimethoxy-N'-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?
The InChIKey is JSWHAYPRIDSYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O2.HI/c1-4-26-24(27-13-18-6-5-7-19(10-18)14-30-17-25-16-28-30)29-9-8-20-11-22(31-2)23(32-3)12-21(20)15-29;/h5-7,10-12,16-17H,4,8-9,13-15H2,1-3H3,(H,26,27);1H.
What are the key properties of N-ethyl-6,7-dimethoxy-N'-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?
N-ethyl-6,7-dimethoxy-N'-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide has a molecular weight of 562.46 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-6,7-dimethoxy-N'-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide is sourced from PubChem (CID 111268794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).