[(2R)-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

C40H38N6O8 — CID 66670722

About [(2R)-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

[(2R)-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 66670722) has the molecular formula C40H38N6O8 and a molecular weight of 730.78 g/mol. Its IUPAC name is [(2R)-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: [(2R)-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: 66670722
• Molecular Formula: C40H38N6O8
• Molecular Weight: 730.78 g/mol
• Exact Mass: 730.28
• IUPAC Name: [(2R)-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[C@@H](C)OC(=O)CN(C)C(=O)OCc5ccccc5)n(-c5ccccc5)c4=O)nc3)ccnc2c1
• InChI: InChI=1S/C40H38N6O8/c1-26(53-36(47)24-44(3)40(50)52-25-28-11-7-5-8-12-28)23-45-27(2)37(39(49)46(45)29-13-9-6-10-14-29)38(48)43-35-18-16-31(22-42-35)54-34-19-20-41-33-21-30(51-4)15-17-32(33)34/h5-22,26H,23-25H2,1-4H3,(H,42,43,48)/t26-/m1/s1
• InChIKey: IJLWJQMJZYIQBI-AREMUKBSSA-N
• XLogP: 6.14
• TPSA: 156.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	730.78
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [(2R)-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 [(2R)-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 66670722) is [(2R)-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 [(2R)-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 [(2R)-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[C@@H](C)OC(=O)CN(C)C(=O)OCc5ccccc5)n(-c5ccccc5)c4=O)nc3)ccnc2c1.

What is the InChIKey of [(2R)-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 IJLWJQMJZYIQBI-AREMUKBSSA-N. The full InChI is InChI=1S/C40H38N6O8/c1-26(53-36(47)24-44(3)40(50)52-25-28-11-7-5-8-12-28)23-45-27(2)37(39(49)46(45)29-13-9-6-10-14-29)38(48)43-35-18-16-31(22-42-35)54-34-19-20-41-33-21-30(51-4)15-17-32(33)34/h5-22,26H,23-25H2,1-4H3,(H,42,43,48)/t26-/m1/s1.

What are the key properties of [(2R)-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?

[(2R)-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 730.78 g/mol, XLogP of 6.14, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-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 66670722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).