6,7-dimethoxy-N'-methyl-N-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide

C24H35IN4O3 — CID 111269448

About 6,7-dimethoxy-N'-methyl-N-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide

6,7-dimethoxy-N'-methyl-N-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide (PubChem CID 111269448) has the molecular formula C24H35IN4O3 and a molecular weight of 554.47 g/mol. Its IUPAC name is 6,7-dimethoxy-N'-methyl-N-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: 6,7-dimethoxy-N'-methyl-N-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
• PubChem CID: 111269448
• Molecular Formula: C24H35IN4O3
• Molecular Weight: 554.47 g/mol
• Exact Mass: 554.18
• IUPAC Name: 6,7-dimethoxy-N'-methyl-N-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
• SMILES: C/N=C(\NCC(c1ccc(C)o1)N1CCCC1)N1CCc2cc(OC)c(OC)cc2C1.I
• InChI: InChI=1S/C24H34N4O3.HI/c1-17-7-8-21(31-17)20(27-10-5-6-11-27)15-26-24(25-2)28-12-9-18-13-22(29-3)23(30-4)14-19(18)16-28;/h7-8,13-14,20H,5-6,9-12,15-16H2,1-4H3,(H,25,26);1H
• InChIKey: PJNPQBAFUOLJMH-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 62.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.47
LogP ≤ 5	3.99
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-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?

The IUPAC name of 6,7-dimethoxy-N'-methyl-N-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide (CID 111269448) is 6,7-dimethoxy-N'-methyl-N-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide.

What is the SMILES notation for 6,7-dimethoxy-N'-methyl-N-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?

The canonical SMILES for 6,7-dimethoxy-N'-methyl-N-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide is C/N=C(\NCC(c1ccc(C)o1)N1CCCC1)N1CCc2cc(OC)c(OC)cc2C1.I.

What is the InChIKey of 6,7-dimethoxy-N'-methyl-N-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?

The InChIKey is PJNPQBAFUOLJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O3.HI/c1-17-7-8-21(31-17)20(27-10-5-6-11-27)15-26-24(25-2)28-12-9-18-13-22(29-3)23(30-4)14-19(18)16-28;/h7-8,13-14,20H,5-6,9-12,15-16H2,1-4H3,(H,25,26);1H.

What are the key properties of 6,7-dimethoxy-N'-methyl-N-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?

6,7-dimethoxy-N'-methyl-N-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide has a molecular weight of 554.47 g/mol, XLogP of 3.99, 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-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide is sourced from PubChem (CID 111269448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).