1-[(6-cyclohexyloxy-3-pyridinyl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide

C21H28IN7O — CID 111015156

About 1-[(6-cyclohexyloxy-3-pyridinyl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide

1-[(6-cyclohexyloxy-3-pyridinyl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111015156) has the molecular formula C21H28IN7O and a molecular weight of 521.41 g/mol. Its IUPAC name is 1-[(6-cyclohexyloxy-3-pyridinyl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(6-cyclohexyloxy-3-pyridinyl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
• PubChem CID: 111015156
• Molecular Formula: C21H28IN7O
• Molecular Weight: 521.41 g/mol
• Exact Mass: 521.14
• IUPAC Name: 1-[(6-cyclohexyloxy-3-pyridinyl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
• SMILES: C/N=C(\NCc1ccc(OC2CCCCC2)nc1)NCc1nnc2ccccn12.I
• InChI: InChI=1S/C21H27N7O.HI/c1-22-21(25-15-19-27-26-18-9-5-6-12-28(18)19)24-14-16-10-11-20(23-13-16)29-17-7-3-2-4-8-17;/h5-6,9-13,17H,2-4,7-8,14-15H2,1H3,(H2,22,24,25);1H
• InChIKey: KPMCNRUJKZQNDZ-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 88.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.41
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[(6-cyclohexyloxy-3-pyridinyl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?

The IUPAC name of 1-[(6-cyclohexyloxy-3-pyridinyl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (CID 111015156) is 1-[(6-cyclohexyloxy-3-pyridinyl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide.

What is the SMILES notation for 1-[(6-cyclohexyloxy-3-pyridinyl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?

The canonical SMILES for 1-[(6-cyclohexyloxy-3-pyridinyl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is C/N=C(\NCc1ccc(OC2CCCCC2)nc1)NCc1nnc2ccccn12.I.

What is the InChIKey of 1-[(6-cyclohexyloxy-3-pyridinyl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?

The InChIKey is KPMCNRUJKZQNDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O.HI/c1-22-21(25-15-19-27-26-18-9-5-6-12-28(18)19)24-14-16-10-11-20(23-13-16)29-17-7-3-2-4-8-17;/h5-6,9-13,17H,2-4,7-8,14-15H2,1H3,(H2,22,24,25);1H.

What are the key properties of 1-[(6-cyclohexyloxy-3-pyridinyl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?

1-[(6-cyclohexyloxy-3-pyridinyl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 521.41 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(6-cyclohexyloxy-3-pyridinyl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111015156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).