N'-[(2Z,4E)-6-fluoro-1-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyhepta-2,4-dien-4-yl]-N-[(4-methoxyphenyl)methyl]oxamide

C33H39FN4O6 — CID 130443657

About N'-[(2Z,4E)-6-fluoro-1-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyhepta-2,4-dien-4-yl]-N-[(4-methoxyphenyl)methyl]oxamide

N'-[(2Z,4E)-6-fluoro-1-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyhepta-2,4-dien-4-yl]-N-[(4-methoxyphenyl)methyl]oxamide (PubChem CID 130443657) has the molecular formula C33H39FN4O6 and a molecular weight of 606.70 g/mol. Its IUPAC name is N'-[(2Z,4E)-6-fluoro-1-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyhepta-2,4-dien-4-yl]-N-[(4-methoxyphenyl)methyl]oxamide.

Molecular Properties

• Compound Name: N'-[(2Z,4E)-6-fluoro-1-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyhepta-2,4-dien-4-yl]-N-[(4-methoxyphenyl)methyl]oxamide
• PubChem CID: 130443657
• Molecular Formula: C33H39FN4O6
• Molecular Weight: 606.70 g/mol
• Exact Mass: 606.29
• IUPAC Name: N'-[(2Z,4E)-6-fluoro-1-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyhepta-2,4-dien-4-yl]-N-[(4-methoxyphenyl)methyl]oxamide
• SMILES: COc1ccc(CNC(=O)C(=O)NC(/C=C\COc2ccnc3cc(OCC4CCNCC4)c(OC)cc23)=C/C(C)F)cc1
• InChI: InChI=1S/C33H39FN4O6/c1-22(34)17-25(38-33(40)32(39)37-20-23-6-8-26(41-2)9-7-23)5-4-16-43-29-12-15-36-28-19-31(30(42-3)18-27(28)29)44-21-24-10-13-35-14-11-24/h4-9,12,15,17-19,22,24,35H,10-11,13-14,16,20-21H2,1-3H3,(H,37,39)(H,38,40)/b5-4-,25-17+
• InChIKey: KDFBTBUKGHDVLC-WBEIMRSESA-N
• XLogP: 4.24
• TPSA: 120.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.70
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[(2Z,4E)-6-fluoro-1-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyhepta-2,4-dien-4-yl]-N-[(4-methoxyphenyl)methyl]oxamide?

The IUPAC name of N'-[(2Z,4E)-6-fluoro-1-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyhepta-2,4-dien-4-yl]-N-[(4-methoxyphenyl)methyl]oxamide (CID 130443657) is N'-[(2Z,4E)-6-fluoro-1-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyhepta-2,4-dien-4-yl]-N-[(4-methoxyphenyl)methyl]oxamide.

What is the SMILES notation for N'-[(2Z,4E)-6-fluoro-1-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyhepta-2,4-dien-4-yl]-N-[(4-methoxyphenyl)methyl]oxamide?

The canonical SMILES for N'-[(2Z,4E)-6-fluoro-1-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyhepta-2,4-dien-4-yl]-N-[(4-methoxyphenyl)methyl]oxamide is COc1ccc(CNC(=O)C(=O)NC(/C=C\COc2ccnc3cc(OCC4CCNCC4)c(OC)cc23)=C/C(C)F)cc1.

What is the InChIKey of N'-[(2Z,4E)-6-fluoro-1-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyhepta-2,4-dien-4-yl]-N-[(4-methoxyphenyl)methyl]oxamide?

The InChIKey is KDFBTBUKGHDVLC-WBEIMRSESA-N. The full InChI is InChI=1S/C33H39FN4O6/c1-22(34)17-25(38-33(40)32(39)37-20-23-6-8-26(41-2)9-7-23)5-4-16-43-29-12-15-36-28-19-31(30(42-3)18-27(28)29)44-21-24-10-13-35-14-11-24/h4-9,12,15,17-19,22,24,35H,10-11,13-14,16,20-21H2,1-3H3,(H,37,39)(H,38,40)/b5-4-,25-17+.

What are the key properties of N'-[(2Z,4E)-6-fluoro-1-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyhepta-2,4-dien-4-yl]-N-[(4-methoxyphenyl)methyl]oxamide?

N'-[(2Z,4E)-6-fluoro-1-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyhepta-2,4-dien-4-yl]-N-[(4-methoxyphenyl)methyl]oxamide has a molecular weight of 606.70 g/mol, XLogP of 4.24, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(2Z,4E)-6-fluoro-1-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyhepta-2,4-dien-4-yl]-N-[(4-methoxyphenyl)methyl]oxamide is sourced from PubChem (CID 130443657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).