4-[2-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]acetyl]-5-methyl-2-phenyl-1-prop-2-enylpyrazol-3-one

C31H28N4O5 — CID 58268747

About 4-[2-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]acetyl]-5-methyl-2-phenyl-1-prop-2-enylpyrazol-3-one

4-[2-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]acetyl]-5-methyl-2-phenyl-1-prop-2-enylpyrazol-3-one (PubChem CID 58268747) has the molecular formula C31H28N4O5 and a molecular weight of 536.59 g/mol. Its IUPAC name is 4-[2-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]acetyl]-5-methyl-2-phenyl-1-prop-2-enylpyrazol-3-one.

Molecular Properties

• Compound Name: 4-[2-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]acetyl]-5-methyl-2-phenyl-1-prop-2-enylpyrazol-3-one
• PubChem CID: 58268747
• Molecular Formula: C31H28N4O5
• Molecular Weight: 536.59 g/mol
• Exact Mass: 536.21
• IUPAC Name: 4-[2-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]acetyl]-5-methyl-2-phenyl-1-prop-2-enylpyrazol-3-one
• SMILES: C=CCn1c(C)c(C(=O)Cc2ccc(Oc3ccnc4cc(OC)c(OC)cc34)cn2)c(=O)n1-c1ccccc1
• InChI: InChI=1S/C31H28N4O5/c1-5-15-34-20(2)30(31(37)35(34)22-9-7-6-8-10-22)26(36)16-21-11-12-23(19-33-21)40-27-13-14-32-25-18-29(39-4)28(38-3)17-24(25)27/h5-14,17-19H,1,15-16H2,2-4H3
• InChIKey: LDSQKPALTDZFKM-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 97.47 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.59
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]acetyl]-5-methyl-2-phenyl-1-prop-2-enylpyrazol-3-one?

The IUPAC name of 4-[2-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]acetyl]-5-methyl-2-phenyl-1-prop-2-enylpyrazol-3-one (CID 58268747) is 4-[2-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]acetyl]-5-methyl-2-phenyl-1-prop-2-enylpyrazol-3-one.

What is the SMILES notation for 4-[2-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]acetyl]-5-methyl-2-phenyl-1-prop-2-enylpyrazol-3-one?

The canonical SMILES for 4-[2-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]acetyl]-5-methyl-2-phenyl-1-prop-2-enylpyrazol-3-one is C=CCn1c(C)c(C(=O)Cc2ccc(Oc3ccnc4cc(OC)c(OC)cc34)cn2)c(=O)n1-c1ccccc1.

What is the InChIKey of 4-[2-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]acetyl]-5-methyl-2-phenyl-1-prop-2-enylpyrazol-3-one?

The InChIKey is LDSQKPALTDZFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N4O5/c1-5-15-34-20(2)30(31(37)35(34)22-9-7-6-8-10-22)26(36)16-21-11-12-23(19-33-21)40-27-13-14-32-25-18-29(39-4)28(38-3)17-24(25)27/h5-14,17-19H,1,15-16H2,2-4H3.

What are the key properties of 4-[2-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]acetyl]-5-methyl-2-phenyl-1-prop-2-enylpyrazol-3-one?

4-[2-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]acetyl]-5-methyl-2-phenyl-1-prop-2-enylpyrazol-3-one has a molecular weight of 536.59 g/mol, XLogP of 5.31, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]acetyl]-5-methyl-2-phenyl-1-prop-2-enylpyrazol-3-one is sourced from PubChem (CID 58268747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).