[(2R)-1-[4-[[5-(7-methoxyquinolin-4-yl)oxy-2-pyridinyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]propan-2-yl] 2-aminoacetate

C31H30N6O6 — CID 66670758

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-aminoacetate

[(2R)-1-[4-[[5-(7-methoxyquinolin-4-yl)oxy-2-pyridinyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]propan-2-yl] 2-aminoacetate (PubChem CID 66670758) has the molecular formula C31H30N6O6 and a molecular weight of 582.62 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-aminoacetate.

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-aminoacetate
• PubChem CID: 66670758
• Molecular Formula: C31H30N6O6
• Molecular Weight: 582.62 g/mol
• Exact Mass: 582.22
• 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-aminoacetate
• SMILES: COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(C[C@@H](C)OC(=O)CN)n(-c5ccccc5)c4=O)nc3)ccnc2c1
• InChI: InChI=1S/C31H30N6O6/c1-19(42-28(38)16-32)18-36-20(2)29(31(40)37(36)21-7-5-4-6-8-21)30(39)35-27-12-10-23(17-34-27)43-26-13-14-33-25-15-22(41-3)9-11-24(25)26/h4-15,17,19H,16,18,32H2,1-3H3,(H,34,35,39)/t19-/m1/s1
• InChIKey: GKQKSIHSEQOXQD-LJQANCHMSA-N
• XLogP: 3.83
• TPSA: 152.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.62
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-aminoacetate?

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-aminoacetate (CID 66670758) 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-aminoacetate.

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-aminoacetate?

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-aminoacetate is COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(C[C@@H](C)OC(=O)CN)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-aminoacetate?

The InChIKey is GKQKSIHSEQOXQD-LJQANCHMSA-N. The full InChI is InChI=1S/C31H30N6O6/c1-19(42-28(38)16-32)18-36-20(2)29(31(40)37(36)21-7-5-4-6-8-21)30(39)35-27-12-10-23(17-34-27)43-26-13-14-33-25-15-22(41-3)9-11-24(25)26/h4-15,17,19H,16,18,32H2,1-3H3,(H,34,35,39)/t19-/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-aminoacetate?

[(2R)-1-[4-[[5-(7-methoxyquinolin-4-yl)oxy-2-pyridinyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]propan-2-yl] 2-aminoacetate has a molecular weight of 582.62 g/mol, XLogP of 3.83, 10 rotatable bonds, 2 hydrogen bond donors, and 11 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-aminoacetate is sourced from PubChem (CID 66670758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).