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

C36H42ClFN4O6S — CID 162671168

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

N'-[(4-chlorophenyl)methylsulfonyl]-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3-methoxypropanimidamide (PubChem CID 162671168) has the molecular formula C36H42ClFN4O6S and a molecular weight of 713.27 g/mol. Its IUPAC name is N'-[(4-chlorophenyl)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'-[(4-chlorophenyl)methylsulfonyl]-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3-methoxypropanimidamide
• PubChem CID: 162671168
• Molecular Formula: C36H42ClFN4O6S
• Molecular Weight: 713.27 g/mol
• Exact Mass: 712.25
• IUPAC Name: N'-[(4-chlorophenyl)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)cc1)Nc1ccc(Oc2ccnc3cc(OCCCN4CCC(C)CC4)c(OC)cc23)c(F)c1
• InChI: InChI=1S/C36H42ClFN4O6S/c1-25-12-17-42(18-13-25)16-4-19-47-35-23-31-29(22-34(35)46-3)32(11-15-39-31)48-33-10-9-28(21-30(33)38)40-36(14-20-45-2)41-49(43,44)24-26-5-7-27(37)8-6-26/h5-11,15,21-23,25H,4,12-14,16-20,24H2,1-3H3,(H,40,41)
• InChIKey: ZONTZIAQXYDRJS-UHFFFAOYSA-N
• XLogP: 7.71
• TPSA: 111.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.27
LogP ≤ 5	7.71
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'-[(4-chlorophenyl)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'-[(4-chlorophenyl)methylsulfonyl]-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3-methoxypropanimidamide (CID 162671168) is N'-[(4-chlorophenyl)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'-[(4-chlorophenyl)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'-[(4-chlorophenyl)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)cc1)Nc1ccc(Oc2ccnc3cc(OCCCN4CCC(C)CC4)c(OC)cc23)c(F)c1.

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

The InChIKey is ZONTZIAQXYDRJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42ClFN4O6S/c1-25-12-17-42(18-13-25)16-4-19-47-35-23-31-29(22-34(35)46-3)32(11-15-39-31)48-33-10-9-28(21-30(33)38)40-36(14-20-45-2)41-49(43,44)24-26-5-7-27(37)8-6-26/h5-11,15,21-23,25H,4,12-14,16-20,24H2,1-3H3,(H,40,41).

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

N'-[(4-chlorophenyl)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 713.27 g/mol, XLogP of 7.71, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(4-chlorophenyl)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 162671168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).