N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide

C20H29IN4O3 — CID 111269832

About N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide

N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide (PubChem CID 111269832) has the molecular formula C20H29IN4O3 and a molecular weight of 500.38 g/mol. Its IUPAC name is N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
• PubChem CID: 111269832
• Molecular Formula: C20H29IN4O3
• Molecular Weight: 500.38 g/mol
• Exact Mass: 500.13
• IUPAC Name: N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\Cc1nc(C)c(C)o1)N1CCc2cc(OC)c(OC)cc2C1.I
• InChI: InChI=1S/C20H28N4O3.HI/c1-6-21-20(22-11-19-23-13(2)14(3)27-19)24-8-7-15-9-17(25-4)18(26-5)10-16(15)12-24;/h9-10H,6-8,11-12H2,1-5H3,(H,21,22);1H
• InChIKey: RESRKJGXRJQWSZ-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 72.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.38
LogP ≤ 5	3.45
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'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?

The IUPAC name of N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide (CID 111269832) is N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide.

What is the SMILES notation for N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?

The canonical SMILES for N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide is CCN/C(=N\Cc1nc(C)c(C)o1)N1CCc2cc(OC)c(OC)cc2C1.I.

What is the InChIKey of N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?

The InChIKey is RESRKJGXRJQWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3.HI/c1-6-21-20(22-11-19-23-13(2)14(3)27-19)24-8-7-15-9-17(25-4)18(26-5)10-16(15)12-24;/h9-10H,6-8,11-12H2,1-5H3,(H,21,22);1H.

What are the key properties of N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?

N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide has a molecular weight of 500.38 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide is sourced from PubChem (CID 111269832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).