[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] 4-methylpiperazine-1-carboxylate

C33H38FN3O4 — CID 58505023

About [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] 4-methylpiperazine-1-carboxylate

[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] 4-methylpiperazine-1-carboxylate (PubChem CID 58505023) has the molecular formula C33H38FN3O4 and a molecular weight of 559.68 g/mol. Its IUPAC name is [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] 4-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] 4-methylpiperazine-1-carboxylate
• PubChem CID: 58505023
• Molecular Formula: C33H38FN3O4
• Molecular Weight: 559.68 g/mol
• Exact Mass: 559.28
• IUPAC Name: [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] 4-methylpiperazine-1-carboxylate
• SMILES: COc1cc(OC(=O)N2CCN(C)CC2)ccc1-c1ccc2c(c1COc1cc(F)ccc1C)C(C)=CC(C)(C)N2
• InChI: InChI=1S/C33H38FN3O4/c1-21-7-8-23(34)17-29(21)40-20-27-25(11-12-28-31(27)22(2)19-33(3,4)35-28)26-10-9-24(18-30(26)39-6)41-32(38)37-15-13-36(5)14-16-37/h7-12,17-19,35H,13-16,20H2,1-6H3
• InChIKey: HRIMKFRUTQVRCP-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 63.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.68
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] 4-methylpiperazine-1-carboxylate?

The IUPAC name of [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] 4-methylpiperazine-1-carboxylate (CID 58505023) is [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] 4-methylpiperazine-1-carboxylate.

What is the SMILES notation for [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] 4-methylpiperazine-1-carboxylate?

The canonical SMILES for [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] 4-methylpiperazine-1-carboxylate is COc1cc(OC(=O)N2CCN(C)CC2)ccc1-c1ccc2c(c1COc1cc(F)ccc1C)C(C)=CC(C)(C)N2.

What is the InChIKey of [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] 4-methylpiperazine-1-carboxylate?

The InChIKey is HRIMKFRUTQVRCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38FN3O4/c1-21-7-8-23(34)17-29(21)40-20-27-25(11-12-28-31(27)22(2)19-33(3,4)35-28)26-10-9-24(18-30(26)39-6)41-32(38)37-15-13-36(5)14-16-37/h7-12,17-19,35H,13-16,20H2,1-6H3.

What are the key properties of [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] 4-methylpiperazine-1-carboxylate?

[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] 4-methylpiperazine-1-carboxylate has a molecular weight of 559.68 g/mol, XLogP of 6.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] 4-methylpiperazine-1-carboxylate is sourced from PubChem (CID 58505023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).