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

C19H34IN7O — CID 111727418

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

N'-methyl-3-morpholin-4-yl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111727418) has the molecular formula C19H34IN7O and a molecular weight of 503.43 g/mol. Its IUPAC name is N'-methyl-3-morpholin-4-yl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-methyl-3-morpholin-4-yl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
• PubChem CID: 111727418
• Molecular Formula: C19H34IN7O
• Molecular Weight: 503.43 g/mol
• Exact Mass: 503.19
• IUPAC Name: N'-methyl-3-morpholin-4-yl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(/NCCc1nnc2n1CCCCC2)N1CCC(N2CCOCC2)C1.I
• InChI: InChI=1S/C19H33N7O.HI/c1-20-19(25-10-7-16(15-25)24-11-13-27-14-12-24)21-8-6-18-23-22-17-5-3-2-4-9-26(17)18;/h16H,2-15H2,1H3,(H,20,21);1H
• InChIKey: OLHZMAZJWMCJKA-UHFFFAOYSA-N
• XLogP: 1.15
• TPSA: 70.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.43
LogP ≤ 5	1.15
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 N'-methyl-3-morpholin-4-yl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide?

The IUPAC name of N'-methyl-3-morpholin-4-yl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide (CID 111727418) is N'-methyl-3-morpholin-4-yl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide.

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

The canonical SMILES for N'-methyl-3-morpholin-4-yl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide is C/N=C(/NCCc1nnc2n1CCCCC2)N1CCC(N2CCOCC2)C1.I.

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

The InChIKey is OLHZMAZJWMCJKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N7O.HI/c1-20-19(25-10-7-16(15-25)24-11-13-27-14-12-24)21-8-6-18-23-22-17-5-3-2-4-9-26(17)18;/h16H,2-15H2,1H3,(H,20,21);1H.

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

N'-methyl-3-morpholin-4-yl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 503.43 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-methyl-3-morpholin-4-yl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111727418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).