1-(1-cyclopentylpiperidin-4-yl)-3-ethyl-2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine;hydroiodide

C21H38IN7 — CID 119158332

About 1-(1-cyclopentylpiperidin-4-yl)-3-ethyl-2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine;hydroiodide

1-(1-cyclopentylpiperidin-4-yl)-3-ethyl-2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine;hydroiodide (PubChem CID 119158332) has the molecular formula C21H38IN7 and a molecular weight of 515.49 g/mol. Its IUPAC name is 1-(1-cyclopentylpiperidin-4-yl)-3-ethyl-2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(1-cyclopentylpiperidin-4-yl)-3-ethyl-2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine;hydroiodide
• PubChem CID: 119158332
• Molecular Formula: C21H38IN7
• Molecular Weight: 515.49 g/mol
• Exact Mass: 515.22
• IUPAC Name: 1-(1-cyclopentylpiperidin-4-yl)-3-ethyl-2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC1CCc2nnc(C)n2C1)NC1CCN(C2CCCC2)CC1.I
• InChI: InChI=1S/C21H37N7.HI/c1-3-22-21(23-14-17-8-9-20-26-25-16(2)28(20)15-17)24-18-10-12-27(13-11-18)19-6-4-5-7-19;/h17-19H,3-15H2,1-2H3,(H2,22,23,24);1H
• InChIKey: KWVMEGIUNZVUJT-UHFFFAOYSA-N
• XLogP: 2.73
• TPSA: 70.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.49
LogP ≤ 5	2.73
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 1-(1-cyclopentylpiperidin-4-yl)-3-ethyl-2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-(1-cyclopentylpiperidin-4-yl)-3-ethyl-2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine;hydroiodide (CID 119158332) is 1-(1-cyclopentylpiperidin-4-yl)-3-ethyl-2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-(1-cyclopentylpiperidin-4-yl)-3-ethyl-2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-(1-cyclopentylpiperidin-4-yl)-3-ethyl-2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine;hydroiodide is CCN/C(=N\CC1CCc2nnc(C)n2C1)NC1CCN(C2CCCC2)CC1.I.

What is the InChIKey of 1-(1-cyclopentylpiperidin-4-yl)-3-ethyl-2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine;hydroiodide?

The InChIKey is KWVMEGIUNZVUJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N7.HI/c1-3-22-21(23-14-17-8-9-20-26-25-16(2)28(20)15-17)24-18-10-12-27(13-11-18)19-6-4-5-7-19;/h17-19H,3-15H2,1-2H3,(H2,22,23,24);1H.

What are the key properties of 1-(1-cyclopentylpiperidin-4-yl)-3-ethyl-2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine;hydroiodide?

1-(1-cyclopentylpiperidin-4-yl)-3-ethyl-2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine;hydroiodide has a molecular weight of 515.49 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-cyclopentylpiperidin-4-yl)-3-ethyl-2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 119158332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).