N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide

C21H33IN4OS — CID 119144699

About N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide

N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide (PubChem CID 119144699) has the molecular formula C21H33IN4OS and a molecular weight of 516.49 g/mol. Its IUPAC name is N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
• PubChem CID: 119144699
• Molecular Formula: C21H33IN4OS
• Molecular Weight: 516.49 g/mol
• Exact Mass: 516.14
• IUPAC Name: N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\CC(c1cccs1)N1CCCC1)N1CC2C3CCC(O3)C2C1.I
• InChI: InChI=1S/C21H32N4OS.HI/c1-2-22-21(25-13-15-16(14-25)19-8-7-18(15)26-19)23-12-17(20-6-5-11-27-20)24-9-3-4-10-24;/h5-6,11,15-19H,2-4,7-10,12-14H2,1H3,(H,22,23);1H
• InChIKey: XZIUIEHMOCUHBV-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 40.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.49
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide?

The IUPAC name of N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide (CID 119144699) is N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide.

What is the SMILES notation for N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide?

The canonical SMILES for N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide is CCN/C(=N\CC(c1cccs1)N1CCCC1)N1CC2C3CCC(O3)C2C1.I.

What is the InChIKey of N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide?

The InChIKey is XZIUIEHMOCUHBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4OS.HI/c1-2-22-21(25-13-15-16(14-25)19-8-7-18(15)26-19)23-12-17(20-6-5-11-27-20)24-9-3-4-10-24;/h5-6,11,15-19H,2-4,7-10,12-14H2,1H3,(H,22,23);1H.

What are the key properties of N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide?

N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide has a molecular weight of 516.49 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide is sourced from PubChem (CID 119144699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).