N'-[[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-2-methylmorpholine-4-carboximidamide;hydroiodide

C17H29IN6O2 — CID 120662293

About N'-[[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-2-methylmorpholine-4-carboximidamide;hydroiodide

N'-[[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-2-methylmorpholine-4-carboximidamide;hydroiodide (PubChem CID 120662293) has the molecular formula C17H29IN6O2 and a molecular weight of 476.36 g/mol. Its IUPAC name is N'-[[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-2-methylmorpholine-4-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-[[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-2-methylmorpholine-4-carboximidamide;hydroiodide
• PubChem CID: 120662293
• Molecular Formula: C17H29IN6O2
• Molecular Weight: 476.36 g/mol
• Exact Mass: 476.14
• IUPAC Name: N'-[[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-2-methylmorpholine-4-carboximidamide;hydroiodide
• SMILES: Cc1c([C@H]2[C@H](C/N=C(\N)N3CCOC(C)C3)CC(=O)N2C)cnn1C.I
• InChI: InChI=1S/C17H28N6O2.HI/c1-11-10-23(5-6-25-11)17(18)19-8-13-7-15(24)21(3)16(13)14-9-20-22(4)12(14)2;/h9,11,13,16H,5-8,10H2,1-4H3,(H2,18,19);1H/t11?,13-,16+;/m0./s1
• InChIKey: ADXFFJPGQYHUHW-QXUCXLNGSA-N
• XLogP: 0.90
• TPSA: 88.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.36
LogP ≤ 5	0.90
H-Bond Donors ≤ 5	1
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 N'-[[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-2-methylmorpholine-4-carboximidamide;hydroiodide?

The IUPAC name of N'-[[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-2-methylmorpholine-4-carboximidamide;hydroiodide (CID 120662293) is N'-[[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-2-methylmorpholine-4-carboximidamide;hydroiodide.

What is the SMILES notation for N'-[[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-2-methylmorpholine-4-carboximidamide;hydroiodide?

The canonical SMILES for N'-[[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-2-methylmorpholine-4-carboximidamide;hydroiodide is Cc1c([C@H]2[C@H](C/N=C(\N)N3CCOC(C)C3)CC(=O)N2C)cnn1C.I.

What is the InChIKey of N'-[[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-2-methylmorpholine-4-carboximidamide;hydroiodide?

The InChIKey is ADXFFJPGQYHUHW-QXUCXLNGSA-N. The full InChI is InChI=1S/C17H28N6O2.HI/c1-11-10-23(5-6-25-11)17(18)19-8-13-7-15(24)21(3)16(13)14-9-20-22(4)12(14)2;/h9,11,13,16H,5-8,10H2,1-4H3,(H2,18,19);1H/t11?,13-,16+;/m0./s1.

What are the key properties of N'-[[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-2-methylmorpholine-4-carboximidamide;hydroiodide?

N'-[[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-2-methylmorpholine-4-carboximidamide;hydroiodide has a molecular weight of 476.36 g/mol, XLogP of 0.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-2-methylmorpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 120662293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).