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

C33H35FN4O7 — CID 154196655

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

N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N'-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxamide (PubChem CID 154196655) has the molecular formula C33H35FN4O7 and a molecular weight of 618.66 g/mol. Its IUPAC name is N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N'-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxamide.

Molecular Properties

• Compound Name: N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N'-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxamide
• PubChem CID: 154196655
• Molecular Formula: C33H35FN4O7
• Molecular Weight: 618.66 g/mol
• Exact Mass: 618.25
• IUPAC Name: N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N'-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxamide
• SMILES: COc1cc(CCN(C(=O)C(N)=O)c2ccc(Oc3ccnc4cc(OCC5CCNCC5)c(OC)cc34)c(F)c2)ccc1O
• InChI: InChI=1S/C33H35FN4O7/c1-42-29-15-20(3-5-26(29)39)10-14-38(33(41)32(35)40)22-4-6-28(24(34)16-22)45-27-9-13-37-25-18-31(30(43-2)17-23(25)27)44-19-21-7-11-36-12-8-21/h3-6,9,13,15-18,21,36,39H,7-8,10-12,14,19H2,1-2H3,(H2,35,40)
• InChIKey: PYCYCPBXZZINIA-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 145.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.66
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N'-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxamide (CID 154196655) is N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N'-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxamide.

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

The canonical SMILES for N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N'-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxamide is COc1cc(CCN(C(=O)C(N)=O)c2ccc(Oc3ccnc4cc(OCC5CCNCC5)c(OC)cc34)c(F)c2)ccc1O.

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

The InChIKey is PYCYCPBXZZINIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN4O7/c1-42-29-15-20(3-5-26(29)39)10-14-38(33(41)32(35)40)22-4-6-28(24(34)16-22)45-27-9-13-37-25-18-31(30(43-2)17-23(25)27)44-19-21-7-11-36-12-8-21/h3-6,9,13,15-18,21,36,39H,7-8,10-12,14,19H2,1-2H3,(H2,35,40).

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

N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N'-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxamide has a molecular weight of 618.66 g/mol, XLogP of 4.33, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-N'-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxamide is sourced from PubChem (CID 154196655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).