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

C39H38N6O8 — CID 46937601

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

benzoic acid;[(2R)-1-[4-[[5-(7-methoxyquinolin-4-yl)oxy-2-pyridinyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]propan-2-yl] (2S)-2-aminopropanoate (PubChem CID 46937601) has the molecular formula C39H38N6O8 and a molecular weight of 718.77 g/mol. Its IUPAC name is benzoic acid;[(2R)-1-[4-[[5-(7-methoxyquinolin-4-yl)oxy-2-pyridinyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]propan-2-yl] (2S)-2-aminopropanoate.

Molecular Properties

• Compound Name: benzoic acid;[(2R)-1-[4-[[5-(7-methoxyquinolin-4-yl)oxy-2-pyridinyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]propan-2-yl] (2S)-2-aminopropanoate
• PubChem CID: 46937601
• Molecular Formula: C39H38N6O8
• Molecular Weight: 718.77 g/mol
• Exact Mass: 718.28
• IUPAC Name: benzoic acid;[(2R)-1-[4-[[5-(7-methoxyquinolin-4-yl)oxy-2-pyridinyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]propan-2-yl] (2S)-2-aminopropanoate
• SMILES: COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(C[C@@H](C)OC(=O)[C@H](C)N)n(-c5ccccc5)c4=O)nc3)ccnc2c1.O=C(O)c1ccccc1
• InChI: InChI=1S/C32H32N6O6.C7H6O2/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;8-7(9)6-4-2-1-3-5-6/h5-17,19-20H,18,33H2,1-4H3,(H,35,36,39);1-5H,(H,8,9)/t19-,20+;/m1./s1
• InChIKey: FTOXPYJYSQANGR-FDOHDBATSA-N
• XLogP: 5.61
• TPSA: 189.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	718.77
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of benzoic acid;[(2R)-1-[4-[[5-(7-methoxyquinolin-4-yl)oxy-2-pyridinyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]propan-2-yl] (2S)-2-aminopropanoate?

The IUPAC name of benzoic acid;[(2R)-1-[4-[[5-(7-methoxyquinolin-4-yl)oxy-2-pyridinyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]propan-2-yl] (2S)-2-aminopropanoate (CID 46937601) is benzoic acid;[(2R)-1-[4-[[5-(7-methoxyquinolin-4-yl)oxy-2-pyridinyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]propan-2-yl] (2S)-2-aminopropanoate.

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

The canonical SMILES for benzoic acid;[(2R)-1-[4-[[5-(7-methoxyquinolin-4-yl)oxy-2-pyridinyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]propan-2-yl] (2S)-2-aminopropanoate is COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(C[C@@H](C)OC(=O)[C@H](C)N)n(-c5ccccc5)c4=O)nc3)ccnc2c1.O=C(O)c1ccccc1.

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

The InChIKey is FTOXPYJYSQANGR-FDOHDBATSA-N. The full InChI is InChI=1S/C32H32N6O6.C7H6O2/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;8-7(9)6-4-2-1-3-5-6/h5-17,19-20H,18,33H2,1-4H3,(H,35,36,39);1-5H,(H,8,9)/t19-,20+;/m1./s1.

What are the key properties of benzoic acid;[(2R)-1-[4-[[5-(7-methoxyquinolin-4-yl)oxy-2-pyridinyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]propan-2-yl] (2S)-2-aminopropanoate?

benzoic acid;[(2R)-1-[4-[[5-(7-methoxyquinolin-4-yl)oxy-2-pyridinyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]propan-2-yl] (2S)-2-aminopropanoate has a molecular weight of 718.77 g/mol, XLogP of 5.61, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for benzoic acid;[(2R)-1-[4-[[5-(7-methoxyquinolin-4-yl)oxy-2-pyridinyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]propan-2-yl] (2S)-2-aminopropanoate is sourced from PubChem (CID 46937601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).