4-(furan-2-carbonyl)-N'-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide

C19H28IN7O2 — CID 111168108

About 4-(furan-2-carbonyl)-N'-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide

4-(furan-2-carbonyl)-N'-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111168108) has the molecular formula C19H28IN7O2 and a molecular weight of 513.38 g/mol. Its IUPAC name is 4-(furan-2-carbonyl)-N'-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: 4-(furan-2-carbonyl)-N'-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 111168108
• Molecular Formula: C19H28IN7O2
• Molecular Weight: 513.38 g/mol
• Exact Mass: 513.13
• IUPAC Name: 4-(furan-2-carbonyl)-N'-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(/NCc1nnc2n1CCCCC2)N1CCN(C(=O)c2ccco2)CC1.I
• InChI: InChI=1S/C19H27N7O2.HI/c1-20-19(21-14-17-23-22-16-7-3-2-4-8-26(16)17)25-11-9-24(10-12-25)18(27)15-6-5-13-28-15;/h5-6,13H,2-4,7-12,14H2,1H3,(H,20,21);1H
• InChIKey: WJYZDYRCKXVIOZ-UHFFFAOYSA-N
• XLogP: 1.75
• TPSA: 91.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.38
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	1
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 4-(furan-2-carbonyl)-N'-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of 4-(furan-2-carbonyl)-N'-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide (CID 111168108) is 4-(furan-2-carbonyl)-N'-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for 4-(furan-2-carbonyl)-N'-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for 4-(furan-2-carbonyl)-N'-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide is C/N=C(/NCc1nnc2n1CCCCC2)N1CCN(C(=O)c2ccco2)CC1.I.

What is the InChIKey of 4-(furan-2-carbonyl)-N'-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide?

The InChIKey is WJYZDYRCKXVIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N7O2.HI/c1-20-19(21-14-17-23-22-16-7-3-2-4-8-26(16)17)25-11-9-24(10-12-25)18(27)15-6-5-13-28-15;/h5-6,13H,2-4,7-12,14H2,1H3,(H,20,21);1H.

What are the key properties of 4-(furan-2-carbonyl)-N'-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide?

4-(furan-2-carbonyl)-N'-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 513.38 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(furan-2-carbonyl)-N'-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111168108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).