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

C34H34FN3O3 — CID 44513507

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

[4-[5-[(5-fluoro-2-methylanilino)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] 2-methylpyridine-3-carboxylate (PubChem CID 44513507) has the molecular formula C34H34FN3O3 and a molecular weight of 551.66 g/mol. Its IUPAC name is [4-[5-[(5-fluoro-2-methylanilino)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] 2-methylpyridine-3-carboxylate.

Molecular Properties

• Compound Name: [4-[5-[(5-fluoro-2-methylanilino)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] 2-methylpyridine-3-carboxylate
• PubChem CID: 44513507
• Molecular Formula: C34H34FN3O3
• Molecular Weight: 551.66 g/mol
• Exact Mass: 551.26
• IUPAC Name: [4-[5-[(5-fluoro-2-methylanilino)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] 2-methylpyridine-3-carboxylate
• SMILES: COc1cc(OC(=O)c2cccnc2C)ccc1-c1ccc2c(c1CNc1cc(F)ccc1C)C(C)=CC(C)(C)N2
• InChI: InChI=1S/C34H34FN3O3/c1-20-9-10-23(35)16-30(20)37-19-28-26(13-14-29-32(28)21(2)18-34(4,5)38-29)27-12-11-24(17-31(27)40-6)41-33(39)25-8-7-15-36-22(25)3/h7-18,37-38H,19H2,1-6H3
• InChIKey: XBGFEIRYBTYBER-UHFFFAOYSA-N
• XLogP: 7.95
• TPSA: 72.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.66
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [4-[5-[(5-fluoro-2-methylanilino)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] 2-methylpyridine-3-carboxylate (CID 44513507) is [4-[5-[(5-fluoro-2-methylanilino)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] 2-methylpyridine-3-carboxylate.

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

The canonical SMILES for [4-[5-[(5-fluoro-2-methylanilino)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] 2-methylpyridine-3-carboxylate is COc1cc(OC(=O)c2cccnc2C)ccc1-c1ccc2c(c1CNc1cc(F)ccc1C)C(C)=CC(C)(C)N2.

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

The InChIKey is XBGFEIRYBTYBER-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34FN3O3/c1-20-9-10-23(35)16-30(20)37-19-28-26(13-14-29-32(28)21(2)18-34(4,5)38-29)27-12-11-24(17-31(27)40-6)41-33(39)25-8-7-15-36-22(25)3/h7-18,37-38H,19H2,1-6H3.

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

[4-[5-[(5-fluoro-2-methylanilino)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] 2-methylpyridine-3-carboxylate has a molecular weight of 551.66 g/mol, XLogP of 7.95, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-[(5-fluoro-2-methylanilino)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] 2-methylpyridine-3-carboxylate is sourced from PubChem (CID 44513507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).