methyl 6-iodo-2-(3-methylimidazol-4-yl)quinoline-4-carboxylate;methyl 2-(3-methylimidazol-4-yl)-6-[2-(oxolan-3-yl)ethyl]quinoline-4-carboxylate;methyl 2-(3-methylimidazol-4-yl)-6-[2-(oxolan-3-yl)ethynyl]quinoline-4-carboxylate

C57H54IN9O8 — CID 157111967

About methyl 6-iodo-2-(3-methylimidazol-4-yl)quinoline-4-carboxylate;methyl 2-(3-methylimidazol-4-yl)-6-[2-(oxolan-3-yl)ethyl]quinoline-4-carboxylate;methyl 2-(3-methylimidazol-4-yl)-6-[2-(oxolan-3-yl)ethynyl]quinoline-4-carboxylate

methyl 6-iodo-2-(3-methylimidazol-4-yl)quinoline-4-carboxylate;methyl 2-(3-methylimidazol-4-yl)-6-[2-(oxolan-3-yl)ethyl]quinoline-4-carboxylate;methyl 2-(3-methylimidazol-4-yl)-6-[2-(oxolan-3-yl)ethynyl]quinoline-4-carboxylate (PubChem CID 157111967) has the molecular formula C57H54IN9O8 and a molecular weight of 1120.02 g/mol. Its IUPAC name is methyl 6-iodo-2-(3-methylimidazol-4-yl)quinoline-4-carboxylate;methyl 2-(3-methylimidazol-4-yl)-6-[2-(oxolan-3-yl)ethyl]quinoline-4-carboxylate;methyl 2-(3-methylimidazol-4-yl)-6-[2-(oxolan-3-yl)ethynyl]quinoline-4-carboxylate.

Molecular Properties

• Compound Name: methyl 6-iodo-2-(3-methylimidazol-4-yl)quinoline-4-carboxylate;methyl 2-(3-methylimidazol-4-yl)-6-[2-(oxolan-3-yl)ethyl]quinoline-4-carboxylate;methyl 2-(3-methylimidazol-4-yl)-6-[2-(oxolan-3-yl)ethynyl]quinoline-4-carboxylate
• PubChem CID: 157111967
• Molecular Formula: C57H54IN9O8
• Molecular Weight: 1120.02 g/mol
• Exact Mass: 1119.31
• IUPAC Name: methyl 6-iodo-2-(3-methylimidazol-4-yl)quinoline-4-carboxylate;methyl 2-(3-methylimidazol-4-yl)-6-[2-(oxolan-3-yl)ethyl]quinoline-4-carboxylate;methyl 2-(3-methylimidazol-4-yl)-6-[2-(oxolan-3-yl)ethynyl]quinoline-4-carboxylate
• SMILES: COC(=O)c1cc(-c2cncn2C)nc2ccc(C#CC3CCOC3)cc12.COC(=O)c1cc(-c2cncn2C)nc2ccc(CCC3CCOC3)cc12.COC(=O)c1cc(-c2cncn2C)nc2ccc(I)cc12
• InChI: InChI=1S/C21H23N3O3.C21H19N3O3.C15H12IN3O2/c2*1-24-13-22-11-20(24)19-10-17(21(25)26-2)16-9-14(5-6-18(16)23-19)3-4-15-7-8-27-12-15;1-19-8-17-7-14(19)13-6-11(15(20)21-2)10-5-9(16)3-4-12(10)18-13/h5-6,9-11,13,15H,3-4,7-8,12H2,1-2H3;5-6,9-11,13,15H,7-8,12H2,1-2H3;3-8H,1-2H3
• InChIKey: AGYOUOWGAINSRN-UHFFFAOYSA-N
• XLogP: 9.23
• TPSA: 189.49 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1120.02
LogP ≤ 5	9.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 6-iodo-2-(3-methylimidazol-4-yl)quinoline-4-carboxylate;methyl 2-(3-methylimidazol-4-yl)-6-[2-(oxolan-3-yl)ethyl]quinoline-4-carboxylate;methyl 2-(3-methylimidazol-4-yl)-6-[2-(oxolan-3-yl)ethynyl]quinoline-4-carboxylate?

The IUPAC name of methyl 6-iodo-2-(3-methylimidazol-4-yl)quinoline-4-carboxylate;methyl 2-(3-methylimidazol-4-yl)-6-[2-(oxolan-3-yl)ethyl]quinoline-4-carboxylate;methyl 2-(3-methylimidazol-4-yl)-6-[2-(oxolan-3-yl)ethynyl]quinoline-4-carboxylate (CID 157111967) is methyl 6-iodo-2-(3-methylimidazol-4-yl)quinoline-4-carboxylate;methyl 2-(3-methylimidazol-4-yl)-6-[2-(oxolan-3-yl)ethyl]quinoline-4-carboxylate;methyl 2-(3-methylimidazol-4-yl)-6-[2-(oxolan-3-yl)ethynyl]quinoline-4-carboxylate.

What is the SMILES notation for methyl 6-iodo-2-(3-methylimidazol-4-yl)quinoline-4-carboxylate;methyl 2-(3-methylimidazol-4-yl)-6-[2-(oxolan-3-yl)ethyl]quinoline-4-carboxylate;methyl 2-(3-methylimidazol-4-yl)-6-[2-(oxolan-3-yl)ethynyl]quinoline-4-carboxylate?

The canonical SMILES for methyl 6-iodo-2-(3-methylimidazol-4-yl)quinoline-4-carboxylate;methyl 2-(3-methylimidazol-4-yl)-6-[2-(oxolan-3-yl)ethyl]quinoline-4-carboxylate;methyl 2-(3-methylimidazol-4-yl)-6-[2-(oxolan-3-yl)ethynyl]quinoline-4-carboxylate is COC(=O)c1cc(-c2cncn2C)nc2ccc(C#CC3CCOC3)cc12.COC(=O)c1cc(-c2cncn2C)nc2ccc(CCC3CCOC3)cc12.COC(=O)c1cc(-c2cncn2C)nc2ccc(I)cc12.

What is the InChIKey of methyl 6-iodo-2-(3-methylimidazol-4-yl)quinoline-4-carboxylate;methyl 2-(3-methylimidazol-4-yl)-6-[2-(oxolan-3-yl)ethyl]quinoline-4-carboxylate;methyl 2-(3-methylimidazol-4-yl)-6-[2-(oxolan-3-yl)ethynyl]quinoline-4-carboxylate?

The InChIKey is AGYOUOWGAINSRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3.C21H19N3O3.C15H12IN3O2/c2*1-24-13-22-11-20(24)19-10-17(21(25)26-2)16-9-14(5-6-18(16)23-19)3-4-15-7-8-27-12-15;1-19-8-17-7-14(19)13-6-11(15(20)21-2)10-5-9(16)3-4-12(10)18-13/h5-6,9-11,13,15H,3-4,7-8,12H2,1-2H3;5-6,9-11,13,15H,7-8,12H2,1-2H3;3-8H,1-2H3.

What are the key properties of methyl 6-iodo-2-(3-methylimidazol-4-yl)quinoline-4-carboxylate;methyl 2-(3-methylimidazol-4-yl)-6-[2-(oxolan-3-yl)ethyl]quinoline-4-carboxylate;methyl 2-(3-methylimidazol-4-yl)-6-[2-(oxolan-3-yl)ethynyl]quinoline-4-carboxylate?

methyl 6-iodo-2-(3-methylimidazol-4-yl)quinoline-4-carboxylate;methyl 2-(3-methylimidazol-4-yl)-6-[2-(oxolan-3-yl)ethyl]quinoline-4-carboxylate;methyl 2-(3-methylimidazol-4-yl)-6-[2-(oxolan-3-yl)ethynyl]quinoline-4-carboxylate has a molecular weight of 1120.02 g/mol, XLogP of 9.23, 9 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-iodo-2-(3-methylimidazol-4-yl)quinoline-4-carboxylate;methyl 2-(3-methylimidazol-4-yl)-6-[2-(oxolan-3-yl)ethyl]quinoline-4-carboxylate;methyl 2-(3-methylimidazol-4-yl)-6-[2-(oxolan-3-yl)ethynyl]quinoline-4-carboxylate is sourced from PubChem (CID 157111967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).