N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-1-(4-methylphenyl)-4-oxocinnoline-3-carboxamide

C41H40FN5O5 — CID 71658330

About N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-1-(4-methylphenyl)-4-oxocinnoline-3-carboxamide

N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-1-(4-methylphenyl)-4-oxocinnoline-3-carboxamide (PubChem CID 71658330) has the molecular formula C41H40FN5O5 and a molecular weight of 701.80 g/mol. Its IUPAC name is N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-1-(4-methylphenyl)-4-oxocinnoline-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-1-(4-methylphenyl)-4-oxocinnoline-3-carboxamide
• PubChem CID: 71658330
• Molecular Formula: C41H40FN5O5
• Molecular Weight: 701.80 g/mol
• Exact Mass: 701.30
• IUPAC Name: N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-1-(4-methylphenyl)-4-oxocinnoline-3-carboxamide
• SMILES: COc1cc2c(Oc3ccc(NC(=O)c4nn(-c5ccc(C)cc5)c5ccccc5c4=O)cc3F)ccnc2cc1OCCCN1CCC(C)CC1
• InChI: InChI=1S/C41H40FN5O5/c1-26-9-12-29(13-10-26)47-34-8-5-4-7-30(34)40(48)39(45-47)41(49)44-28-11-14-36(32(42)23-28)52-35-15-18-43-33-25-38(37(50-3)24-31(33)35)51-22-6-19-46-20-16-27(2)17-21-46/h4-5,7-15,18,23-25,27H,6,16-17,19-22H2,1-3H3,(H,44,49)
• InChIKey: ZYRMNEUJELXMAA-UHFFFAOYSA-N
• XLogP: 7.94
• TPSA: 107.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.80
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-1-(4-methylphenyl)-4-oxocinnoline-3-carboxamide?

The IUPAC name of N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-1-(4-methylphenyl)-4-oxocinnoline-3-carboxamide (CID 71658330) is N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-1-(4-methylphenyl)-4-oxocinnoline-3-carboxamide.

What is the SMILES notation for N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-1-(4-methylphenyl)-4-oxocinnoline-3-carboxamide?

The canonical SMILES for N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-1-(4-methylphenyl)-4-oxocinnoline-3-carboxamide is COc1cc2c(Oc3ccc(NC(=O)c4nn(-c5ccc(C)cc5)c5ccccc5c4=O)cc3F)ccnc2cc1OCCCN1CCC(C)CC1.

What is the InChIKey of N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-1-(4-methylphenyl)-4-oxocinnoline-3-carboxamide?

The InChIKey is ZYRMNEUJELXMAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40FN5O5/c1-26-9-12-29(13-10-26)47-34-8-5-4-7-30(34)40(48)39(45-47)41(49)44-28-11-14-36(32(42)23-28)52-35-15-18-43-33-25-38(37(50-3)24-31(33)35)51-22-6-19-46-20-16-27(2)17-21-46/h4-5,7-15,18,23-25,27H,6,16-17,19-22H2,1-3H3,(H,44,49).

What are the key properties of N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-1-(4-methylphenyl)-4-oxocinnoline-3-carboxamide?

N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-1-(4-methylphenyl)-4-oxocinnoline-3-carboxamide has a molecular weight of 701.80 g/mol, XLogP of 7.94, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-1-(4-methylphenyl)-4-oxocinnoline-3-carboxamide is sourced from PubChem (CID 71658330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).