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

C22H30IN7 — CID 111014136

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

2-methyl-1-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111014136) has the molecular formula C22H30IN7 and a molecular weight of 519.44 g/mol. Its IUPAC name is 2-methyl-1-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
• PubChem CID: 111014136
• Molecular Formula: C22H30IN7
• Molecular Weight: 519.44 g/mol
• Exact Mass: 519.16
• IUPAC Name: 2-methyl-1-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
• SMILES: C/N=C(/NCc1nnc2ccccn12)NCC1CCN(CCc2ccccc2)C1.I
• InChI: InChI=1S/C22H29N7.HI/c1-23-22(25-16-21-27-26-20-9-5-6-12-29(20)21)24-15-19-11-14-28(17-19)13-10-18-7-3-2-4-8-18;/h2-9,12,19H,10-11,13-17H2,1H3,(H2,23,24,25);1H
• InChIKey: QNZHHZRDRMHNRT-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 69.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.44
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	2
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 2-methyl-1-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (CID 111014136) is 2-methyl-1-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide.

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

The canonical SMILES for 2-methyl-1-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is C/N=C(/NCc1nnc2ccccn12)NCC1CCN(CCc2ccccc2)C1.I.

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

The InChIKey is QNZHHZRDRMHNRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7.HI/c1-23-22(25-16-21-27-26-20-9-5-6-12-29(20)21)24-15-19-11-14-28(17-19)13-10-18-7-3-2-4-8-18;/h2-9,12,19H,10-11,13-17H2,1H3,(H2,23,24,25);1H.

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

2-methyl-1-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 519.44 g/mol, XLogP of 2.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111014136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).