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

C32H34N6O6 — CID 70852559

About [(2R)-1-[4-[[5-(7-methoxyquinolin-4-yl)oxy-2-pyridinyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazolidin-1-yl]propan-2-yl] (2S)-2-aminopropanoate

[(2R)-1-[4-[[5-(7-methoxyquinolin-4-yl)oxy-2-pyridinyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazolidin-1-yl]propan-2-yl] (2S)-2-aminopropanoate (PubChem CID 70852559) has the molecular formula C32H34N6O6 and a molecular weight of 598.66 g/mol. Its IUPAC name is [(2R)-1-[4-[[5-(7-methoxyquinolin-4-yl)oxy-2-pyridinyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazolidin-1-yl]propan-2-yl] (2S)-2-aminopropanoate.

Molecular Properties

• Compound Name: [(2R)-1-[4-[[5-(7-methoxyquinolin-4-yl)oxy-2-pyridinyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazolidin-1-yl]propan-2-yl] (2S)-2-aminopropanoate
• PubChem CID: 70852559
• Molecular Formula: C32H34N6O6
• Molecular Weight: 598.66 g/mol
• Exact Mass: 598.25
• IUPAC Name: [(2R)-1-[4-[[5-(7-methoxyquinolin-4-yl)oxy-2-pyridinyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazolidin-1-yl]propan-2-yl] (2S)-2-aminopropanoate
• SMILES: COc1ccc2c(Oc3ccc(NC(=O)C4C(=O)N(c5ccccc5)N(C[C@@H](C)OC(=O)[C@H](C)N)C4C)nc3)ccnc2c1
• InChI: InChI=1S/C32H34N6O6/c1-19(43-32(41)20(2)33)18-37-21(3)29(31(40)38(37)22-8-6-5-7-9-22)30(39)36-28-13-11-24(17-35-28)44-27-14-15-34-26-16-23(42-4)10-12-25(26)27/h5-17,19-21,29H,18,33H2,1-4H3,(H,35,36,39)/t19-,20+,21?,29?/m1/s1
• InChIKey: LAQRTXWCMKZYTP-HDNKMDRFSA-N
• XLogP: 3.92
• TPSA: 149.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.66
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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-phenylpyrazolidin-1-yl]propan-2-yl] (2S)-2-aminopropanoate?

The IUPAC name of [(2R)-1-[4-[[5-(7-methoxyquinolin-4-yl)oxy-2-pyridinyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazolidin-1-yl]propan-2-yl] (2S)-2-aminopropanoate (CID 70852559) is [(2R)-1-[4-[[5-(7-methoxyquinolin-4-yl)oxy-2-pyridinyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazolidin-1-yl]propan-2-yl] (2S)-2-aminopropanoate.

What is the SMILES notation for [(2R)-1-[4-[[5-(7-methoxyquinolin-4-yl)oxy-2-pyridinyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazolidin-1-yl]propan-2-yl] (2S)-2-aminopropanoate?

The canonical SMILES for [(2R)-1-[4-[[5-(7-methoxyquinolin-4-yl)oxy-2-pyridinyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazolidin-1-yl]propan-2-yl] (2S)-2-aminopropanoate is COc1ccc2c(Oc3ccc(NC(=O)C4C(=O)N(c5ccccc5)N(C[C@@H](C)OC(=O)[C@H](C)N)C4C)nc3)ccnc2c1.

What is the InChIKey of [(2R)-1-[4-[[5-(7-methoxyquinolin-4-yl)oxy-2-pyridinyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazolidin-1-yl]propan-2-yl] (2S)-2-aminopropanoate?

The InChIKey is LAQRTXWCMKZYTP-HDNKMDRFSA-N. The full InChI is InChI=1S/C32H34N6O6/c1-19(43-32(41)20(2)33)18-37-21(3)29(31(40)38(37)22-8-6-5-7-9-22)30(39)36-28-13-11-24(17-35-28)44-27-14-15-34-26-16-23(42-4)10-12-25(26)27/h5-17,19-21,29H,18,33H2,1-4H3,(H,35,36,39)/t19-,20+,21?,29?/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-phenylpyrazolidin-1-yl]propan-2-yl] (2S)-2-aminopropanoate?

[(2R)-1-[4-[[5-(7-methoxyquinolin-4-yl)oxy-2-pyridinyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazolidin-1-yl]propan-2-yl] (2S)-2-aminopropanoate has a molecular weight of 598.66 g/mol, XLogP of 3.92, 10 rotatable bonds, 2 hydrogen bond donors, and 10 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-phenylpyrazolidin-1-yl]propan-2-yl] (2S)-2-aminopropanoate is sourced from PubChem (CID 70852559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).