N-[2-(3,4-dimethylphenyl)ethyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide

C34H37FN4O5 — CID 58830562

About N-[2-(3,4-dimethylphenyl)ethyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide

N-[2-(3,4-dimethylphenyl)ethyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide (PubChem CID 58830562) has the molecular formula C34H37FN4O5 and a molecular weight of 600.69 g/mol. Its IUPAC name is N-[2-(3,4-dimethylphenyl)ethyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide.

Molecular Properties

• Compound Name: N-[2-(3,4-dimethylphenyl)ethyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide
• PubChem CID: 58830562
• Molecular Formula: C34H37FN4O5
• Molecular Weight: 600.69 g/mol
• Exact Mass: 600.27
• IUPAC Name: N-[2-(3,4-dimethylphenyl)ethyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide
• SMILES: COc1cc2c(Oc3ccc(NC(=O)C(=O)NCCc4ccc(C)c(C)c4)cc3F)ccnc2cc1OCC1CCNCC1
• InChI: InChI=1S/C34H37FN4O5/c1-21-4-5-23(16-22(21)2)10-14-38-33(40)34(41)39-25-6-7-30(27(35)17-25)44-29-11-15-37-28-19-32(31(42-3)18-26(28)29)43-20-24-8-12-36-13-9-24/h4-7,11,15-19,24,36H,8-10,12-14,20H2,1-3H3,(H,38,40)(H,39,41)
• InChIKey: FYIKCYGSQQXPSG-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 110.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.69
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethylphenyl)ethyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide?

The IUPAC name of N-[2-(3,4-dimethylphenyl)ethyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide (CID 58830562) is N-[2-(3,4-dimethylphenyl)ethyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide.

What is the SMILES notation for N-[2-(3,4-dimethylphenyl)ethyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide?

The canonical SMILES for N-[2-(3,4-dimethylphenyl)ethyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide is COc1cc2c(Oc3ccc(NC(=O)C(=O)NCCc4ccc(C)c(C)c4)cc3F)ccnc2cc1OCC1CCNCC1.

What is the InChIKey of N-[2-(3,4-dimethylphenyl)ethyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide?

The InChIKey is FYIKCYGSQQXPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37FN4O5/c1-21-4-5-23(16-22(21)2)10-14-38-33(40)34(41)39-25-6-7-30(27(35)17-25)44-29-11-15-37-28-19-32(31(42-3)18-26(28)29)43-20-24-8-12-36-13-9-24/h4-7,11,15-19,24,36H,8-10,12-14,20H2,1-3H3,(H,38,40)(H,39,41).

What are the key properties of N-[2-(3,4-dimethylphenyl)ethyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide?

N-[2-(3,4-dimethylphenyl)ethyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide has a molecular weight of 600.69 g/mol, XLogP of 5.47, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dimethylphenyl)ethyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide is sourced from PubChem (CID 58830562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).