N'-methyl-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide

C23H31IN4O — CID 109443346

About N'-methyl-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide

N'-methyl-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide (PubChem CID 109443346) has the molecular formula C23H31IN4O and a molecular weight of 506.43 g/mol. Its IUPAC name is N'-methyl-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-methyl-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
• PubChem CID: 109443346
• Molecular Formula: C23H31IN4O
• Molecular Weight: 506.43 g/mol
• Exact Mass: 506.15
• IUPAC Name: N'-methyl-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
• SMILES: C/N=C(\NCc1ccc(OCc2ccccn2)cc1)N1CC2CCCCC2C1.I
• InChI: InChI=1S/C23H30N4O.HI/c1-24-23(27-15-19-6-2-3-7-20(19)16-27)26-14-18-9-11-22(12-10-18)28-17-21-8-4-5-13-25-21;/h4-5,8-13,19-20H,2-3,6-7,14-17H2,1H3,(H,24,26);1H
• InChIKey: QIIHWGLHJUTRTG-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 49.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.43
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?

The IUPAC name of N'-methyl-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide (CID 109443346) is N'-methyl-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide.

What is the SMILES notation for N'-methyl-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?

The canonical SMILES for N'-methyl-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide is C/N=C(\NCc1ccc(OCc2ccccn2)cc1)N1CC2CCCCC2C1.I.

What is the InChIKey of N'-methyl-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?

The InChIKey is QIIHWGLHJUTRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O.HI/c1-24-23(27-15-19-6-2-3-7-20(19)16-27)26-14-18-9-11-22(12-10-18)28-17-21-8-4-5-13-25-21;/h4-5,8-13,19-20H,2-3,6-7,14-17H2,1H3,(H,24,26);1H.

What are the key properties of N'-methyl-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?

N'-methyl-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide has a molecular weight of 506.43 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N'-methyl-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide is sourced from PubChem (CID 109443346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).