(3R)-N-ethyl-3-hydroxy-N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide

C17H31IN6O — CID 111550555

About (3R)-N-ethyl-3-hydroxy-N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide

(3R)-N-ethyl-3-hydroxy-N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111550555) has the molecular formula C17H31IN6O and a molecular weight of 462.38 g/mol. Its IUPAC name is (3R)-N-ethyl-3-hydroxy-N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: (3R)-N-ethyl-3-hydroxy-N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide
• PubChem CID: 111550555
• Molecular Formula: C17H31IN6O
• Molecular Weight: 462.38 g/mol
• Exact Mass: 462.16
• IUPAC Name: (3R)-N-ethyl-3-hydroxy-N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\CCCc1nnc2n1CCCCC2)N1CC[C@@H](O)C1.I
• InChI: InChI=1S/C17H30N6O.HI/c1-2-18-17(22-12-9-14(24)13-22)19-10-6-8-16-21-20-15-7-4-3-5-11-23(15)16;/h14,24H,2-13H2,1H3,(H,18,19);1H/t14-;/m1./s1
• InChIKey: KIQZRPPSQXFDQQ-PFEQFJNWSA-N
• XLogP: 1.59
• TPSA: 78.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.38
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (3R)-N-ethyl-3-hydroxy-N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide?

The IUPAC name of (3R)-N-ethyl-3-hydroxy-N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide (CID 111550555) is (3R)-N-ethyl-3-hydroxy-N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide.

What is the SMILES notation for (3R)-N-ethyl-3-hydroxy-N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide?

The canonical SMILES for (3R)-N-ethyl-3-hydroxy-N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\CCCc1nnc2n1CCCCC2)N1CC[C@@H](O)C1.I.

What is the InChIKey of (3R)-N-ethyl-3-hydroxy-N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide?

The InChIKey is KIQZRPPSQXFDQQ-PFEQFJNWSA-N. The full InChI is InChI=1S/C17H30N6O.HI/c1-2-18-17(22-12-9-14(24)13-22)19-10-6-8-16-21-20-15-7-4-3-5-11-23(15)16;/h14,24H,2-13H2,1H3,(H,18,19);1H/t14-;/m1./s1.

What are the key properties of (3R)-N-ethyl-3-hydroxy-N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide?

(3R)-N-ethyl-3-hydroxy-N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 462.38 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-ethyl-3-hydroxy-N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111550555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).