N'-methyl-N-[2-(1,2,4-triazol-1-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide

C15H21IN6 — CID 119115512

IUPACN'-methyl-N-[2-(1,2,4-triazol-1-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
SMILESC/N=C(\NCCn1cncn1)N1CCc2ccccc2C1.I
InChIInChI=1S/C15H20N6.HI/c1-16-15(18-7-9-21-12-17-11-19-21)20-8-6-13-4-2-3-5-14(13)10-20;/h2-5,11-12H,6-10H2,1H3,(H,16,18);1H
InChIKeyDALAIOFJTFQZOH-UHFFFAOYSA-N
MW412.28 g/mol
LogP1.53
Rot. Bonds3

About N'-methyl-N-[2-(1,2,4-triazol-1-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide

N'-methyl-N-[2-(1,2,4-triazol-1-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide (PubChem CID 119115512) has the molecular formula C15H21IN6 and a molecular weight of 412.28 g/mol. Its IUPAC name is N'-methyl-N-[2-(1,2,4-triazol-1-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-N-[2-(1,2,4-triazol-1-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
PubChem CID119115512
Molecular FormulaC15H21IN6
Molecular Weight412.28 g/mol
Exact Mass412.09
IUPAC NameN'-methyl-N-[2-(1,2,4-triazol-1-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
SMILESC/N=C(\NCCn1cncn1)N1CCc2ccccc2C1.I
InChIInChI=1S/C15H20N6.HI/c1-16-15(18-7-9-21-12-17-11-19-21)20-8-6-13-4-2-3-5-14(13)10-20;/h2-5,11-12H,6-10H2,1H3,(H,16,18);1H
InChIKeyDALAIOFJTFQZOH-UHFFFAOYSA-N
XLogP1.53
TPSA58.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.28
LogP ≤ 51.53
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-(2-imidazol-1-ylethyl)-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110947319
N'-methyl-N-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidine-1-carboximidamide
CID 119114636
N'-methyl-N-(2-methylsulfanylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110947191
N'-methyl-4-pyridin-2-yl-N-[2-(1,2,4-triazol-1-yl)ethyl]piperazine-1-carboximidamide
CID 119130932
N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110947468
N'-methyl-N-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110946819
N-(3-methoxypropyl)-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110947012
N'-methyl-N-(2-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110946820
N-[2-[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 110946707
N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110946932
N-ethyl-N'-(2-pyrazol-1-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110947645
N'-methyl-N-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110947481

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[2-(1,2,4-triazol-1-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-N-[2-(1,2,4-triazol-1-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide (CID 119115512) is N'-methyl-N-[2-(1,2,4-triazol-1-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-N-[2-(1,2,4-triazol-1-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-N-[2-(1,2,4-triazol-1-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide is C/N=C(\NCCn1cncn1)N1CCc2ccccc2C1.I.
What is the InChIKey of N'-methyl-N-[2-(1,2,4-triazol-1-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?
The InChIKey is DALAIOFJTFQZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6.HI/c1-16-15(18-7-9-21-12-17-11-19-21)20-8-6-13-4-2-3-5-14(13)10-20;/h2-5,11-12H,6-10H2,1H3,(H,16,18);1H.
What are the key properties of N'-methyl-N-[2-(1,2,4-triazol-1-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?
N'-methyl-N-[2-(1,2,4-triazol-1-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide has a molecular weight of 412.28 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[2-(1,2,4-triazol-1-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide is sourced from PubChem (CID 119115512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).