N-ethyl-N'-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide

C21H34IN7O — CID 119144719

About N-ethyl-N'-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide

N-ethyl-N'-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide (PubChem CID 119144719) has the molecular formula C21H34IN7O and a molecular weight of 527.46 g/mol. Its IUPAC name is N-ethyl-N'-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-ethyl-N'-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
• PubChem CID: 119144719
• Molecular Formula: C21H34IN7O
• Molecular Weight: 527.46 g/mol
• Exact Mass: 527.19
• IUPAC Name: N-ethyl-N'-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\CCN1CCN(c2ncccn2)CC1)N1CC2C3CCC(O3)C2C1.I
• InChI: InChI=1S/C21H33N7O.HI/c1-2-22-20(28-14-16-17(15-28)19-5-4-18(16)29-19)25-8-9-26-10-12-27(13-11-26)21-23-6-3-7-24-21;/h3,6-7,16-19H,2,4-5,8-15H2,1H3,(H,22,25);1H
• InChIKey: UNGSLBINBIIBSL-UHFFFAOYSA-N
• XLogP: 1.29
• TPSA: 69.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.46
LogP ≤ 5	1.29
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-ethyl-N'-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide?

The IUPAC name of N-ethyl-N'-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide (CID 119144719) is N-ethyl-N'-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-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-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide?

The canonical SMILES for N-ethyl-N'-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide is CCN/C(=N\CCN1CCN(c2ncccn2)CC1)N1CC2C3CCC(O3)C2C1.I.

What is the InChIKey of N-ethyl-N'-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide?

The InChIKey is UNGSLBINBIIBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N7O.HI/c1-2-22-20(28-14-16-17(15-28)19-5-4-18(16)29-19)25-8-9-26-10-12-27(13-11-26)21-23-6-3-7-24-21;/h3,6-7,16-19H,2,4-5,8-15H2,1H3,(H,22,25);1H.

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

N-ethyl-N'-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide has a molecular weight of 527.46 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-N'-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide is sourced from PubChem (CID 119144719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).