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

C19H28F3IN4O2 — CID 111269424

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

6,7-dimethoxy-N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide (PubChem CID 111269424) has the molecular formula C19H28F3IN4O2 and a molecular weight of 528.36 g/mol. Its IUPAC name is 6,7-dimethoxy-N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: 6,7-dimethoxy-N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
• PubChem CID: 111269424
• Molecular Formula: C19H28F3IN4O2
• Molecular Weight: 528.36 g/mol
• Exact Mass: 528.12
• IUPAC Name: 6,7-dimethoxy-N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
• SMILES: C/N=C(/NC1CCN(CC(F)(F)F)C1)N1CCc2cc(OC)c(OC)cc2C1.I
• InChI: InChI=1S/C19H27F3N4O2.HI/c1-23-18(24-15-5-6-25(11-15)12-19(20,21)22)26-7-4-13-8-16(27-2)17(28-3)9-14(13)10-26;/h8-9,15H,4-7,10-12H2,1-3H3,(H,23,24);1H
• InChIKey: JGTRCYUBCVVRON-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 49.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.36
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?

The IUPAC name of 6,7-dimethoxy-N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide (CID 111269424) is 6,7-dimethoxy-N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide.

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

The canonical SMILES for 6,7-dimethoxy-N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide is C/N=C(/NC1CCN(CC(F)(F)F)C1)N1CCc2cc(OC)c(OC)cc2C1.I.

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

The InChIKey is JGTRCYUBCVVRON-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3N4O2.HI/c1-23-18(24-15-5-6-25(11-15)12-19(20,21)22)26-7-4-13-8-16(27-2)17(28-3)9-14(13)10-26;/h8-9,15H,4-7,10-12H2,1-3H3,(H,23,24);1H.

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

6,7-dimethoxy-N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide has a molecular weight of 528.36 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6,7-dimethoxy-N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide is sourced from PubChem (CID 111269424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).