1-(2-bicyclo[2.2.1]heptanyl)-2-[2-(furan-2-yl)ethyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine;hydroiodide

C21H31IN6O — CID 110055565

About 1-(2-bicyclo[2.2.1]heptanyl)-2-[2-(furan-2-yl)ethyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine;hydroiodide

1-(2-bicyclo[2.2.1]heptanyl)-2-[2-(furan-2-yl)ethyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine;hydroiodide (PubChem CID 110055565) has the molecular formula C21H31IN6O and a molecular weight of 510.42 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]heptanyl)-2-[2-(furan-2-yl)ethyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(2-bicyclo[2.2.1]heptanyl)-2-[2-(furan-2-yl)ethyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine;hydroiodide
• PubChem CID: 110055565
• Molecular Formula: C21H31IN6O
• Molecular Weight: 510.42 g/mol
• Exact Mass: 510.16
• IUPAC Name: 1-(2-bicyclo[2.2.1]heptanyl)-2-[2-(furan-2-yl)ethyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine;hydroiodide
• SMILES: Cc1nc2n(n1)CC(N/C(=N/CCc1ccco1)NC1CC3CCC1C3)CC2.I
• InChI: InChI=1S/C21H30N6O.HI/c1-14-23-20-7-6-17(13-27(20)26-14)24-21(22-9-8-18-3-2-10-28-18)25-19-12-15-4-5-16(19)11-15;/h2-3,10,15-17,19H,4-9,11-13H2,1H3,(H2,22,24,25);1H
• InChIKey: ALBUGGYBXJZSLY-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 80.27 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	510.42
LogP ≤ 5	3.08
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-(2-bicyclo[2.2.1]heptanyl)-2-[2-(furan-2-yl)ethyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine;hydroiodide?

The IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-2-[2-(furan-2-yl)ethyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine;hydroiodide (CID 110055565) is 1-(2-bicyclo[2.2.1]heptanyl)-2-[2-(furan-2-yl)ethyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine;hydroiodide.

What is the SMILES notation for 1-(2-bicyclo[2.2.1]heptanyl)-2-[2-(furan-2-yl)ethyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine;hydroiodide?

The canonical SMILES for 1-(2-bicyclo[2.2.1]heptanyl)-2-[2-(furan-2-yl)ethyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine;hydroiodide is Cc1nc2n(n1)CC(N/C(=N/CCc1ccco1)NC1CC3CCC1C3)CC2.I.

What is the InChIKey of 1-(2-bicyclo[2.2.1]heptanyl)-2-[2-(furan-2-yl)ethyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine;hydroiodide?

The InChIKey is ALBUGGYBXJZSLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O.HI/c1-14-23-20-7-6-17(13-27(20)26-14)24-21(22-9-8-18-3-2-10-28-18)25-19-12-15-4-5-16(19)11-15;/h2-3,10,15-17,19H,4-9,11-13H2,1H3,(H2,22,24,25);1H.

What are the key properties of 1-(2-bicyclo[2.2.1]heptanyl)-2-[2-(furan-2-yl)ethyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine;hydroiodide?

1-(2-bicyclo[2.2.1]heptanyl)-2-[2-(furan-2-yl)ethyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine;hydroiodide has a molecular weight of 510.42 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-bicyclo[2.2.1]heptanyl)-2-[2-(furan-2-yl)ethyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine;hydroiodide is sourced from PubChem (CID 110055565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).