[1-iodo-1-[4-[[5-(7-methoxyquinolin-4-yl)oxy-2-pyridinyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]propan-2-yl] 2-[methyl(phenylmethoxycarbonyl)amino]acetate

C40H37IN6O8 — CID 66669793

About [1-iodo-1-[4-[[5-(7-methoxyquinolin-4-yl)oxy-2-pyridinyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]propan-2-yl] 2-[methyl(phenylmethoxycarbonyl)amino]acetate

[1-iodo-1-[4-[[5-(7-methoxyquinolin-4-yl)oxy-2-pyridinyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]propan-2-yl] 2-[methyl(phenylmethoxycarbonyl)amino]acetate (PubChem CID 66669793) has the molecular formula C40H37IN6O8 and a molecular weight of 856.67 g/mol. Its IUPAC name is [1-iodo-1-[4-[[5-(7-methoxyquinolin-4-yl)oxy-2-pyridinyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]propan-2-yl] 2-[methyl(phenylmethoxycarbonyl)amino]acetate.

Molecular Properties

• Compound Name: [1-iodo-1-[4-[[5-(7-methoxyquinolin-4-yl)oxy-2-pyridinyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]propan-2-yl] 2-[methyl(phenylmethoxycarbonyl)amino]acetate
• PubChem CID: 66669793
• Molecular Formula: C40H37IN6O8
• Molecular Weight: 856.67 g/mol
• Exact Mass: 856.17
• IUPAC Name: [1-iodo-1-[4-[[5-(7-methoxyquinolin-4-yl)oxy-2-pyridinyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]propan-2-yl] 2-[methyl(phenylmethoxycarbonyl)amino]acetate
• SMILES: COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(C(I)C(C)OC(=O)CN(C)C(=O)OCc5ccccc5)n(-c5ccccc5)c4=O)nc3)ccnc2c1
• InChI: InChI=1S/C40H37IN6O8/c1-25-36(38(49)44-34-18-16-30(22-43-34)55-33-19-20-42-32-21-29(52-4)15-17-31(32)33)39(50)47(28-13-9-6-10-14-28)46(25)37(41)26(2)54-35(48)23-45(3)40(51)53-24-27-11-7-5-8-12-27/h5-22,26,37H,23-24H2,1-4H3,(H,43,44,49)
• InChIKey: IKWSVTGTOMBXEZ-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 156.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	856.67
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-iodo-1-[4-[[5-(7-methoxyquinolin-4-yl)oxy-2-pyridinyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]propan-2-yl] 2-[methyl(phenylmethoxycarbonyl)amino]acetate?

The IUPAC name of [1-iodo-1-[4-[[5-(7-methoxyquinolin-4-yl)oxy-2-pyridinyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]propan-2-yl] 2-[methyl(phenylmethoxycarbonyl)amino]acetate (CID 66669793) is [1-iodo-1-[4-[[5-(7-methoxyquinolin-4-yl)oxy-2-pyridinyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]propan-2-yl] 2-[methyl(phenylmethoxycarbonyl)amino]acetate.

What is the SMILES notation for [1-iodo-1-[4-[[5-(7-methoxyquinolin-4-yl)oxy-2-pyridinyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]propan-2-yl] 2-[methyl(phenylmethoxycarbonyl)amino]acetate?

The canonical SMILES for [1-iodo-1-[4-[[5-(7-methoxyquinolin-4-yl)oxy-2-pyridinyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]propan-2-yl] 2-[methyl(phenylmethoxycarbonyl)amino]acetate is COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(C(I)C(C)OC(=O)CN(C)C(=O)OCc5ccccc5)n(-c5ccccc5)c4=O)nc3)ccnc2c1.

What is the InChIKey of [1-iodo-1-[4-[[5-(7-methoxyquinolin-4-yl)oxy-2-pyridinyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]propan-2-yl] 2-[methyl(phenylmethoxycarbonyl)amino]acetate?

The InChIKey is IKWSVTGTOMBXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37IN6O8/c1-25-36(38(49)44-34-18-16-30(22-43-34)55-33-19-20-42-32-21-29(52-4)15-17-31(32)33)39(50)47(28-13-9-6-10-14-28)46(25)37(41)26(2)54-35(48)23-45(3)40(51)53-24-27-11-7-5-8-12-27/h5-22,26,37H,23-24H2,1-4H3,(H,43,44,49).

What are the key properties of [1-iodo-1-[4-[[5-(7-methoxyquinolin-4-yl)oxy-2-pyridinyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]propan-2-yl] 2-[methyl(phenylmethoxycarbonyl)amino]acetate?

[1-iodo-1-[4-[[5-(7-methoxyquinolin-4-yl)oxy-2-pyridinyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]propan-2-yl] 2-[methyl(phenylmethoxycarbonyl)amino]acetate has a molecular weight of 856.67 g/mol, XLogP of 7.08, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [1-iodo-1-[4-[[5-(7-methoxyquinolin-4-yl)oxy-2-pyridinyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]propan-2-yl] 2-[methyl(phenylmethoxycarbonyl)amino]acetate is sourced from PubChem (CID 66669793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).