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

C33H32FN3O3 — CID 44513836

IUPAC[4-[5-[(5-fluoro-2-methylanilino)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] pyridine-4-carboxylate
SMILESCOc1cc(OC(=O)c2ccncc2)ccc1-c1ccc2c(c1CNc1cc(F)ccc1C)C(C)=CC(C)(C)N2
InChIInChI=1S/C33H32FN3O3/c1-20-6-7-23(34)16-29(20)36-19-27-25(10-11-28-31(27)21(2)18-33(3,4)37-28)26-9-8-24(17-30(26)39-5)40-32(38)22-12-14-35-15-13-22/h6-18,36-37H,19H2,1-5H3
InChIKeyBQCNGDSUKMITQP-UHFFFAOYSA-N
MW537.64 g/mol
LogP7.64
Rot. Bonds7

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

[4-[5-[(5-fluoro-2-methylanilino)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] pyridine-4-carboxylate (PubChem CID 44513836) has the molecular formula C33H32FN3O3 and a molecular weight of 537.64 g/mol. Its IUPAC name is [4-[5-[(5-fluoro-2-methylanilino)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] pyridine-4-carboxylate.

Molecular Properties

Compound Name[4-[5-[(5-fluoro-2-methylanilino)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] pyridine-4-carboxylate
PubChem CID44513836
Molecular FormulaC33H32FN3O3
Molecular Weight537.64 g/mol
Exact Mass537.24
IUPAC Name[4-[5-[(5-fluoro-2-methylanilino)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] pyridine-4-carboxylate
SMILESCOc1cc(OC(=O)c2ccncc2)ccc1-c1ccc2c(c1CNc1cc(F)ccc1C)C(C)=CC(C)(C)N2
InChIInChI=1S/C33H32FN3O3/c1-20-6-7-23(34)16-29(20)36-19-27-25(10-11-28-31(27)21(2)18-33(3,4)37-28)26-9-8-24(17-30(26)39-5)40-32(38)22-12-14-35-15-13-22/h6-18,36-37H,19H2,1-5H3
InChIKeyBQCNGDSUKMITQP-UHFFFAOYSA-N
XLogP7.64
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.64
LogP ≤ 57.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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] pyridine-4-carboxylate?
The IUPAC name of [4-[5-[(5-fluoro-2-methylanilino)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] pyridine-4-carboxylate (CID 44513836) is [4-[5-[(5-fluoro-2-methylanilino)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] pyridine-4-carboxylate.
What is the SMILES notation for [4-[5-[(5-fluoro-2-methylanilino)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] pyridine-4-carboxylate?
The canonical SMILES for [4-[5-[(5-fluoro-2-methylanilino)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] pyridine-4-carboxylate is COc1cc(OC(=O)c2ccncc2)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] pyridine-4-carboxylate?
The InChIKey is BQCNGDSUKMITQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32FN3O3/c1-20-6-7-23(34)16-29(20)36-19-27-25(10-11-28-31(27)21(2)18-33(3,4)37-28)26-9-8-24(17-30(26)39-5)40-32(38)22-12-14-35-15-13-22/h6-18,36-37H,19H2,1-5H3.
What are the key properties of [4-[5-[(5-fluoro-2-methylanilino)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] pyridine-4-carboxylate?
[4-[5-[(5-fluoro-2-methylanilino)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] pyridine-4-carboxylate has a molecular weight of 537.64 g/mol, XLogP of 7.64, 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] pyridine-4-carboxylate is sourced from PubChem (CID 44513836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).