N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N'-methyl-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide

C23H39IN6O — CID 111997396

About N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N'-methyl-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide

N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N'-methyl-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111997396) has the molecular formula C23H39IN6O and a molecular weight of 542.51 g/mol. Its IUPAC name is N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N'-methyl-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N'-methyl-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
• PubChem CID: 111997396
• Molecular Formula: C23H39IN6O
• Molecular Weight: 542.51 g/mol
• Exact Mass: 542.22
• IUPAC Name: N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N'-methyl-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(/NCc1ccnc(N2CCCCCC2)c1)N1CCC(CN2CCOCC2)C1.I
• InChI: InChI=1S/C23H38N6O.HI/c1-24-23(29-11-7-21(19-29)18-27-12-14-30-15-13-27)26-17-20-6-8-25-22(16-20)28-9-4-2-3-5-10-28;/h6,8,16,21H,2-5,7,9-15,17-19H2,1H3,(H,24,26);1H
• InChIKey: XAGKBBSVDSYSQQ-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 56.23 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	542.51
LogP ≤ 5	2.81
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 N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N'-methyl-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide?

The IUPAC name of N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N'-methyl-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide (CID 111997396) is N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N'-methyl-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N'-methyl-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide?

The canonical SMILES for N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N'-methyl-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide is C/N=C(/NCc1ccnc(N2CCCCCC2)c1)N1CCC(CN2CCOCC2)C1.I.

What is the InChIKey of N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N'-methyl-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide?

The InChIKey is XAGKBBSVDSYSQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N6O.HI/c1-24-23(29-11-7-21(19-29)18-27-12-14-30-15-13-27)26-17-20-6-8-25-22(16-20)28-9-4-2-3-5-10-28;/h6,8,16,21H,2-5,7,9-15,17-19H2,1H3,(H,24,26);1H.

What are the key properties of N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N'-methyl-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide?

N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N'-methyl-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 542.51 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N'-methyl-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111997396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).