N-[[3-hydroxy-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide

C32H34N4O6S — CID 59864363

About N-[[3-hydroxy-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide

N-[[3-hydroxy-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide (PubChem CID 59864363) has the molecular formula C32H34N4O6S and a molecular weight of 602.71 g/mol. Its IUPAC name is N-[[3-hydroxy-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[[3-hydroxy-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
• PubChem CID: 59864363
• Molecular Formula: C32H34N4O6S
• Molecular Weight: 602.71 g/mol
• Exact Mass: 602.22
• IUPAC Name: N-[[3-hydroxy-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
• SMILES: COc1cc2c(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3O)ccnc2cc1OCCCN1CCOCC1
• InChI: InChI=1S/C32H34N4O6S/c1-39-29-20-24-25(21-30(29)41-15-5-12-36-13-16-40-17-14-36)33-11-10-27(24)42-28-9-8-23(19-26(28)37)34-32(43)35-31(38)18-22-6-3-2-4-7-22/h2-4,6-11,19-21,37H,5,12-18H2,1H3,(H2,34,35,38,43)
• InChIKey: JMVVZLMTVWDLTQ-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 114.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.71
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[3-hydroxy-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide?

The IUPAC name of N-[[3-hydroxy-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide (CID 59864363) is N-[[3-hydroxy-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide.

What is the SMILES notation for N-[[3-hydroxy-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide?

The canonical SMILES for N-[[3-hydroxy-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide is COc1cc2c(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3O)ccnc2cc1OCCCN1CCOCC1.

What is the InChIKey of N-[[3-hydroxy-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide?

The InChIKey is JMVVZLMTVWDLTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O6S/c1-39-29-20-24-25(21-30(29)41-15-5-12-36-13-16-40-17-14-36)33-11-10-27(24)42-28-9-8-23(19-26(28)37)34-32(43)35-31(38)18-22-6-3-2-4-7-22/h2-4,6-11,19-21,37H,5,12-18H2,1H3,(H2,34,35,38,43).

What are the key properties of N-[[3-hydroxy-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide?

N-[[3-hydroxy-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide has a molecular weight of 602.71 g/mol, XLogP of 4.90, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-hydroxy-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide is sourced from PubChem (CID 59864363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).