N'-[(3,4-dichlorophenyl)methylsulfonyl]-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3-methoxypropanimidamide

C36H41Cl2FN4O6S — CID 162672892

About N'-[(3,4-dichlorophenyl)methylsulfonyl]-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3-methoxypropanimidamide

N'-[(3,4-dichlorophenyl)methylsulfonyl]-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3-methoxypropanimidamide (PubChem CID 162672892) has the molecular formula C36H41Cl2FN4O6S and a molecular weight of 747.72 g/mol. Its IUPAC name is N'-[(3,4-dichlorophenyl)methylsulfonyl]-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3-methoxypropanimidamide.

Molecular Properties

• Compound Name: N'-[(3,4-dichlorophenyl)methylsulfonyl]-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3-methoxypropanimidamide
• PubChem CID: 162672892
• Molecular Formula: C36H41Cl2FN4O6S
• Molecular Weight: 747.72 g/mol
• Exact Mass: 746.21
• IUPAC Name: N'-[(3,4-dichlorophenyl)methylsulfonyl]-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3-methoxypropanimidamide
• SMILES: COCC/C(=N\S(=O)(=O)Cc1ccc(Cl)c(Cl)c1)Nc1ccc(Oc2ccnc3cc(OCCCN4CCC(C)CC4)c(OC)cc23)c(F)c1
• InChI: InChI=1S/C36H41Cl2FN4O6S/c1-24-10-15-43(16-11-24)14-4-17-48-35-22-31-27(21-34(35)47-3)32(9-13-40-31)49-33-8-6-26(20-30(33)39)41-36(12-18-46-2)42-50(44,45)23-25-5-7-28(37)29(38)19-25/h5-9,13,19-22,24H,4,10-12,14-18,23H2,1-3H3,(H,41,42)
• InChIKey: BNEFKXHQRXFMAV-UHFFFAOYSA-N
• XLogP: 8.36
• TPSA: 111.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.72
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[(3,4-dichlorophenyl)methylsulfonyl]-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3-methoxypropanimidamide?

The IUPAC name of N'-[(3,4-dichlorophenyl)methylsulfonyl]-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3-methoxypropanimidamide (CID 162672892) is N'-[(3,4-dichlorophenyl)methylsulfonyl]-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3-methoxypropanimidamide.

What is the SMILES notation for N'-[(3,4-dichlorophenyl)methylsulfonyl]-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3-methoxypropanimidamide?

The canonical SMILES for N'-[(3,4-dichlorophenyl)methylsulfonyl]-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3-methoxypropanimidamide is COCC/C(=N\S(=O)(=O)Cc1ccc(Cl)c(Cl)c1)Nc1ccc(Oc2ccnc3cc(OCCCN4CCC(C)CC4)c(OC)cc23)c(F)c1.

What is the InChIKey of N'-[(3,4-dichlorophenyl)methylsulfonyl]-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3-methoxypropanimidamide?

The InChIKey is BNEFKXHQRXFMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41Cl2FN4O6S/c1-24-10-15-43(16-11-24)14-4-17-48-35-22-31-27(21-34(35)47-3)32(9-13-40-31)49-33-8-6-26(20-30(33)39)41-36(12-18-46-2)42-50(44,45)23-25-5-7-28(37)29(38)19-25/h5-9,13,19-22,24H,4,10-12,14-18,23H2,1-3H3,(H,41,42).

What are the key properties of N'-[(3,4-dichlorophenyl)methylsulfonyl]-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3-methoxypropanimidamide?

N'-[(3,4-dichlorophenyl)methylsulfonyl]-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3-methoxypropanimidamide has a molecular weight of 747.72 g/mol, XLogP of 8.36, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(3,4-dichlorophenyl)methylsulfonyl]-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3-methoxypropanimidamide is sourced from PubChem (CID 162672892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).