1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide

C23H39IN6 — CID 111994782

About 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide

1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide (PubChem CID 111994782) has the molecular formula C23H39IN6 and a molecular weight of 526.51 g/mol. Its IUPAC name is 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide
• PubChem CID: 111994782
• Molecular Formula: C23H39IN6
• Molecular Weight: 526.51 g/mol
• Exact Mass: 526.23
• IUPAC Name: 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide
• SMILES: C/N=C(\NCc1ccnc(N2CCCCCC2)c1)NC1CCN(C2CCCC2)C1.I
• InChI: InChI=1S/C23H38N6.HI/c1-24-23(27-20-11-15-29(18-20)21-8-4-5-9-21)26-17-19-10-12-25-22(16-19)28-13-6-2-3-7-14-28;/h10,12,16,20-21H,2-9,11,13-15,17-18H2,1H3,(H2,24,26,27);1H
• InChIKey: XJOPEZQZVSDVKT-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 55.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.51
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
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 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide (CID 111994782) is 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide is C/N=C(\NCc1ccnc(N2CCCCCC2)c1)NC1CCN(C2CCCC2)C1.I.

What is the InChIKey of 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide?

The InChIKey is XJOPEZQZVSDVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N6.HI/c1-24-23(27-20-11-15-29(18-20)21-8-4-5-9-21)26-17-19-10-12-25-22(16-19)28-13-6-2-3-7-14-28;/h10,12,16,20-21H,2-9,11,13-15,17-18H2,1H3,(H2,24,26,27);1H.

What are the key properties of 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide?

1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide has a molecular weight of 526.51 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111994782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).