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

C23H28IN5O2 — CID 111269366

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

6,7-dimethoxy-N'-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide (PubChem CID 111269366) has the molecular formula C23H28IN5O2 and a molecular weight of 533.41 g/mol. Its IUPAC name is 6,7-dimethoxy-N'-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: 6,7-dimethoxy-N'-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
• PubChem CID: 111269366
• Molecular Formula: C23H28IN5O2
• Molecular Weight: 533.41 g/mol
• Exact Mass: 533.13
• IUPAC Name: 6,7-dimethoxy-N'-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
• SMILES: C/N=C(\NCc1ccc(-n2cccn2)cc1)N1CCc2cc(OC)c(OC)cc2C1.I
• InChI: InChI=1S/C23H27N5O2.HI/c1-24-23(25-15-17-5-7-20(8-6-17)28-11-4-10-26-28)27-12-9-18-13-21(29-2)22(30-3)14-19(18)16-27;/h4-8,10-11,13-14H,9,12,15-16H2,1-3H3,(H,24,25);1H
• InChIKey: LNAJZRMYGFOLMC-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 63.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.41
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-N'-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?

The IUPAC name of 6,7-dimethoxy-N'-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide (CID 111269366) is 6,7-dimethoxy-N'-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide.

What is the SMILES notation for 6,7-dimethoxy-N'-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?

The canonical SMILES for 6,7-dimethoxy-N'-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide is C/N=C(\NCc1ccc(-n2cccn2)cc1)N1CCc2cc(OC)c(OC)cc2C1.I.

What is the InChIKey of 6,7-dimethoxy-N'-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?

The InChIKey is LNAJZRMYGFOLMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2.HI/c1-24-23(25-15-17-5-7-20(8-6-17)28-11-4-10-26-28)27-12-9-18-13-21(29-2)22(30-3)14-19(18)16-27;/h4-8,10-11,13-14H,9,12,15-16H2,1-3H3,(H,24,25);1H.

What are the key properties of 6,7-dimethoxy-N'-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?

6,7-dimethoxy-N'-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide has a molecular weight of 533.41 g/mol, XLogP of 3.64, 5 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-[(4-pyrazol-1-ylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide is sourced from PubChem (CID 111269366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).