N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide

C22H36IN5O — CID 111726338

About N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111726338) has the molecular formula C22H36IN5O and a molecular weight of 513.47 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
• PubChem CID: 111726338
• Molecular Formula: C22H36IN5O
• Molecular Weight: 513.47 g/mol
• Exact Mass: 513.20
• IUPAC Name: N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(/NCC(C)N1CCc2ccccc2C1)N1CCC(N2CCOCC2)C1.I
• InChI: InChI=1S/C22H35N5O.HI/c1-18(26-9-7-19-5-3-4-6-20(19)16-26)15-24-22(23-2)27-10-8-21(17-27)25-11-13-28-14-12-25;/h3-6,18,21H,7-17H2,1-2H3,(H,23,24);1H
• InChIKey: OTQMBLCPWNZGQJ-UHFFFAOYSA-N
• XLogP: 2.03
• TPSA: 43.34 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	513.47
LogP ≤ 5	2.03
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 N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide?

The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide (CID 111726338) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide?

The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide is C/N=C(/NCC(C)N1CCc2ccccc2C1)N1CCC(N2CCOCC2)C1.I.

What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide?

The InChIKey is OTQMBLCPWNZGQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O.HI/c1-18(26-9-7-19-5-3-4-6-20(19)16-26)15-24-22(23-2)27-10-8-21(17-27)25-11-13-28-14-12-25;/h3-6,18,21H,7-17H2,1-2H3,(H,23,24);1H.

What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide?

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 513.47 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111726338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).