(E)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3-(2-methoxyphenyl)sulfonylprop-2-enamide

C35H38FN3O7S — CID 134143222

About (E)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3-(2-methoxyphenyl)sulfonylprop-2-enamide

(E)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3-(2-methoxyphenyl)sulfonylprop-2-enamide (PubChem CID 134143222) has the molecular formula C35H38FN3O7S and a molecular weight of 663.77 g/mol. Its IUPAC name is (E)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3-(2-methoxyphenyl)sulfonylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3-(2-methoxyphenyl)sulfonylprop-2-enamide
• PubChem CID: 134143222
• Molecular Formula: C35H38FN3O7S
• Molecular Weight: 663.77 g/mol
• Exact Mass: 663.24
• IUPAC Name: (E)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3-(2-methoxyphenyl)sulfonylprop-2-enamide
• SMILES: COc1cc2c(Oc3ccc(NC(=O)/C=C/S(=O)(=O)c4ccccc4OC)cc3F)ccnc2cc1OCCCN1CCC(C)CC1
• InChI: InChI=1S/C35H38FN3O7S/c1-24-12-17-39(18-13-24)16-6-19-45-33-23-28-26(22-32(33)44-3)29(11-15-37-28)46-30-10-9-25(21-27(30)36)38-35(40)14-20-47(41,42)34-8-5-4-7-31(34)43-2/h4-5,7-11,14-15,20-24H,6,12-13,16-19H2,1-3H3,(H,38,40)/b20-14+
• InChIKey: CVUQYQVIPGUKSJ-XSFVSMFZSA-N
• XLogP: 6.61
• TPSA: 116.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.77
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3-(2-methoxyphenyl)sulfonylprop-2-enamide?

The IUPAC name of (E)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3-(2-methoxyphenyl)sulfonylprop-2-enamide (CID 134143222) is (E)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3-(2-methoxyphenyl)sulfonylprop-2-enamide.

What is the SMILES notation for (E)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3-(2-methoxyphenyl)sulfonylprop-2-enamide?

The canonical SMILES for (E)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3-(2-methoxyphenyl)sulfonylprop-2-enamide is COc1cc2c(Oc3ccc(NC(=O)/C=C/S(=O)(=O)c4ccccc4OC)cc3F)ccnc2cc1OCCCN1CCC(C)CC1.

What is the InChIKey of (E)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3-(2-methoxyphenyl)sulfonylprop-2-enamide?

The InChIKey is CVUQYQVIPGUKSJ-XSFVSMFZSA-N. The full InChI is InChI=1S/C35H38FN3O7S/c1-24-12-17-39(18-13-24)16-6-19-45-33-23-28-26(22-32(33)44-3)29(11-15-37-28)46-30-10-9-25(21-27(30)36)38-35(40)14-20-47(41,42)34-8-5-4-7-31(34)43-2/h4-5,7-11,14-15,20-24H,6,12-13,16-19H2,1-3H3,(H,38,40)/b20-14+.

What are the key properties of (E)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3-(2-methoxyphenyl)sulfonylprop-2-enamide?

(E)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3-(2-methoxyphenyl)sulfonylprop-2-enamide has a molecular weight of 663.77 g/mol, XLogP of 6.61, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3-(2-methoxyphenyl)sulfonylprop-2-enamide is sourced from PubChem (CID 134143222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).