N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-[(2,5-dimethoxyphenyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide

C23H38IN5O3 — CID 111303558

About N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-[(2,5-dimethoxyphenyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide

N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-[(2,5-dimethoxyphenyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111303558) has the molecular formula C23H38IN5O3 and a molecular weight of 559.49 g/mol. Its IUPAC name is N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-[(2,5-dimethoxyphenyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-[(2,5-dimethoxyphenyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
• PubChem CID: 111303558
• Molecular Formula: C23H38IN5O3
• Molecular Weight: 559.49 g/mol
• Exact Mass: 559.20
• IUPAC Name: N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-[(2,5-dimethoxyphenyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(/NCC1CN2CCCC2CO1)N1CCN(Cc2cc(OC)ccc2OC)CC1.I
• InChI: InChI=1S/C23H37N5O3.HI/c1-24-23(25-14-21-16-28-8-4-5-19(28)17-31-21)27-11-9-26(10-12-27)15-18-13-20(29-2)6-7-22(18)30-3;/h6-7,13,19,21H,4-5,8-12,14-17H2,1-3H3,(H,24,25);1H
• InChIKey: RUJOVUSUCZLPND-UHFFFAOYSA-N
• XLogP: 1.88
• TPSA: 61.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.49
LogP ≤ 5	1.88
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-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-[(2,5-dimethoxyphenyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-[(2,5-dimethoxyphenyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide (CID 111303558) is N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-[(2,5-dimethoxyphenyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-[(2,5-dimethoxyphenyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-[(2,5-dimethoxyphenyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide is C/N=C(/NCC1CN2CCCC2CO1)N1CCN(Cc2cc(OC)ccc2OC)CC1.I.

What is the InChIKey of N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-[(2,5-dimethoxyphenyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide?

The InChIKey is RUJOVUSUCZLPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5O3.HI/c1-24-23(25-14-21-16-28-8-4-5-19(28)17-31-21)27-11-9-26(10-12-27)15-18-13-20(29-2)6-7-22(18)30-3;/h6-7,13,19,21H,4-5,8-12,14-17H2,1-3H3,(H,24,25);1H.

What are the key properties of N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-[(2,5-dimethoxyphenyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide?

N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-[(2,5-dimethoxyphenyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 559.49 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-[(2,5-dimethoxyphenyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111303558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).