ethyl 6-(1-acetylpiperidin-4-yl)-4-(2,4-difluoroanilino)-7-methoxyquinoline-3-carboxylate

C26H27F2N3O4 — CID 69027674

IUPACethyl 6-(1-acetylpiperidin-4-yl)-4-(2,4-difluoroanilino)-7-methoxyquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2cc(OC)c(C3CCN(C(C)=O)CC3)cc2c1Nc1ccc(F)cc1F
InChIInChI=1S/C26H27F2N3O4/c1-4-35-26(33)20-14-29-23-13-24(34-3)18(16-7-9-31(10-8-16)15(2)32)12-19(23)25(20)30-22-6-5-17(27)11-21(22)28/h5-6,11-14,16H,4,7-10H2,1-3H3,(H,29,30)
InChIKeyHJVNWILBKZEMAL-UHFFFAOYSA-N
MW483.52 g/mol
LogP5.17
Rot. Bonds6

About ethyl 6-(1-acetylpiperidin-4-yl)-4-(2,4-difluoroanilino)-7-methoxyquinoline-3-carboxylate

ethyl 6-(1-acetylpiperidin-4-yl)-4-(2,4-difluoroanilino)-7-methoxyquinoline-3-carboxylate (PubChem CID 69027674) has the molecular formula C26H27F2N3O4 and a molecular weight of 483.52 g/mol. Its IUPAC name is ethyl 6-(1-acetylpiperidin-4-yl)-4-(2,4-difluoroanilino)-7-methoxyquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-(1-acetylpiperidin-4-yl)-4-(2,4-difluoroanilino)-7-methoxyquinoline-3-carboxylate
PubChem CID69027674
Molecular FormulaC26H27F2N3O4
Molecular Weight483.52 g/mol
Exact Mass483.20
IUPAC Nameethyl 6-(1-acetylpiperidin-4-yl)-4-(2,4-difluoroanilino)-7-methoxyquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2cc(OC)c(C3CCN(C(C)=O)CC3)cc2c1Nc1ccc(F)cc1F
InChIInChI=1S/C26H27F2N3O4/c1-4-35-26(33)20-14-29-23-13-24(34-3)18(16-7-9-31(10-8-16)15(2)32)12-19(23)25(20)30-22-6-5-17(27)11-21(22)28/h5-6,11-14,16H,4,7-10H2,1-3H3,(H,29,30)
InChIKeyHJVNWILBKZEMAL-UHFFFAOYSA-N
XLogP5.17
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.52
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(1-acetylpiperidin-4-yl)-4-(2,4-difluoroanilino)-7-methoxyquinoline-3-carboxylate?
The IUPAC name of ethyl 6-(1-acetylpiperidin-4-yl)-4-(2,4-difluoroanilino)-7-methoxyquinoline-3-carboxylate (CID 69027674) is ethyl 6-(1-acetylpiperidin-4-yl)-4-(2,4-difluoroanilino)-7-methoxyquinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-(1-acetylpiperidin-4-yl)-4-(2,4-difluoroanilino)-7-methoxyquinoline-3-carboxylate?
The canonical SMILES for ethyl 6-(1-acetylpiperidin-4-yl)-4-(2,4-difluoroanilino)-7-methoxyquinoline-3-carboxylate is CCOC(=O)c1cnc2cc(OC)c(C3CCN(C(C)=O)CC3)cc2c1Nc1ccc(F)cc1F.
What is the InChIKey of ethyl 6-(1-acetylpiperidin-4-yl)-4-(2,4-difluoroanilino)-7-methoxyquinoline-3-carboxylate?
The InChIKey is HJVNWILBKZEMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N3O4/c1-4-35-26(33)20-14-29-23-13-24(34-3)18(16-7-9-31(10-8-16)15(2)32)12-19(23)25(20)30-22-6-5-17(27)11-21(22)28/h5-6,11-14,16H,4,7-10H2,1-3H3,(H,29,30).
What are the key properties of ethyl 6-(1-acetylpiperidin-4-yl)-4-(2,4-difluoroanilino)-7-methoxyquinoline-3-carboxylate?
ethyl 6-(1-acetylpiperidin-4-yl)-4-(2,4-difluoroanilino)-7-methoxyquinoline-3-carboxylate has a molecular weight of 483.52 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(1-acetylpiperidin-4-yl)-4-(2,4-difluoroanilino)-7-methoxyquinoline-3-carboxylate is sourced from PubChem (CID 69027674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).