1-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide

C21H28IN7O — CID 111014802

About 1-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide

1-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111014802) has the molecular formula C21H28IN7O and a molecular weight of 521.41 g/mol. Its IUPAC name is 1-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
• PubChem CID: 111014802
• Molecular Formula: C21H28IN7O
• Molecular Weight: 521.41 g/mol
• Exact Mass: 521.14
• IUPAC Name: 1-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
• SMILES: C/N=C(/NCc1nnc2ccccn12)NCC1CCN(c2ccccc2OC)C1.I
• InChI: InChI=1S/C21H27N7O.HI/c1-22-21(24-14-20-26-25-19-9-5-6-11-28(19)20)23-13-16-10-12-27(15-16)17-7-3-4-8-18(17)29-2;/h3-9,11,16H,10,12-15H2,1-2H3,(H2,22,23,24);1H
• InChIKey: HKZQHBGCVHBNIM-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 79.08 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	2.55
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-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?

The IUPAC name of 1-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (CID 111014802) is 1-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide.

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

The canonical SMILES for 1-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is C/N=C(/NCc1nnc2ccccn12)NCC1CCN(c2ccccc2OC)C1.I.

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

The InChIKey is HKZQHBGCVHBNIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O.HI/c1-22-21(24-14-20-26-25-19-9-5-6-11-28(19)20)23-13-16-10-12-27(15-16)17-7-3-4-8-18(17)29-2;/h3-9,11,16H,10,12-15H2,1-2H3,(H2,22,23,24);1H.

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

1-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]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 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111014802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).