ethyl 4-(2,4-difluoroanilino)-7-methoxy-6-(1-methylpiperidin-4-yl)quinoline-3-carboxylate

C25H27F2N3O3 — CID 69040453

IUPACethyl 4-(2,4-difluoroanilino)-7-methoxy-6-(1-methylpiperidin-4-yl)quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2cc(OC)c(C3CCN(C)CC3)cc2c1Nc1ccc(F)cc1F
InChIInChI=1S/C25H27F2N3O3/c1-4-33-25(31)19-14-28-22-13-23(32-3)17(15-7-9-30(2)10-8-15)12-18(22)24(19)29-21-6-5-16(26)11-20(21)27/h5-6,11-15H,4,7-10H2,1-3H3,(H,28,29)
InChIKeyQNIVSZAFXQGBLQ-UHFFFAOYSA-N
MW455.51 g/mol
LogP5.25
Rot. Bonds6

About ethyl 4-(2,4-difluoroanilino)-7-methoxy-6-(1-methylpiperidin-4-yl)quinoline-3-carboxylate

ethyl 4-(2,4-difluoroanilino)-7-methoxy-6-(1-methylpiperidin-4-yl)quinoline-3-carboxylate (PubChem CID 69040453) has the molecular formula C25H27F2N3O3 and a molecular weight of 455.51 g/mol. Its IUPAC name is ethyl 4-(2,4-difluoroanilino)-7-methoxy-6-(1-methylpiperidin-4-yl)quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2,4-difluoroanilino)-7-methoxy-6-(1-methylpiperidin-4-yl)quinoline-3-carboxylate
PubChem CID69040453
Molecular FormulaC25H27F2N3O3
Molecular Weight455.51 g/mol
Exact Mass455.20
IUPAC Nameethyl 4-(2,4-difluoroanilino)-7-methoxy-6-(1-methylpiperidin-4-yl)quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2cc(OC)c(C3CCN(C)CC3)cc2c1Nc1ccc(F)cc1F
InChIInChI=1S/C25H27F2N3O3/c1-4-33-25(31)19-14-28-22-13-23(32-3)17(15-7-9-30(2)10-8-15)12-18(22)24(19)29-21-6-5-16(26)11-20(21)27/h5-6,11-15H,4,7-10H2,1-3H3,(H,28,29)
InChIKeyQNIVSZAFXQGBLQ-UHFFFAOYSA-N
XLogP5.25
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.51
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,4-difluoroanilino)-7-methoxy-6-(1-methylpiperidin-4-yl)quinoline-3-carboxylate?
The IUPAC name of ethyl 4-(2,4-difluoroanilino)-7-methoxy-6-(1-methylpiperidin-4-yl)quinoline-3-carboxylate (CID 69040453) is ethyl 4-(2,4-difluoroanilino)-7-methoxy-6-(1-methylpiperidin-4-yl)quinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-(2,4-difluoroanilino)-7-methoxy-6-(1-methylpiperidin-4-yl)quinoline-3-carboxylate?
The canonical SMILES for ethyl 4-(2,4-difluoroanilino)-7-methoxy-6-(1-methylpiperidin-4-yl)quinoline-3-carboxylate is CCOC(=O)c1cnc2cc(OC)c(C3CCN(C)CC3)cc2c1Nc1ccc(F)cc1F.
What is the InChIKey of ethyl 4-(2,4-difluoroanilino)-7-methoxy-6-(1-methylpiperidin-4-yl)quinoline-3-carboxylate?
The InChIKey is QNIVSZAFXQGBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N3O3/c1-4-33-25(31)19-14-28-22-13-23(32-3)17(15-7-9-30(2)10-8-15)12-18(22)24(19)29-21-6-5-16(26)11-20(21)27/h5-6,11-15H,4,7-10H2,1-3H3,(H,28,29).
What are the key properties of ethyl 4-(2,4-difluoroanilino)-7-methoxy-6-(1-methylpiperidin-4-yl)quinoline-3-carboxylate?
ethyl 4-(2,4-difluoroanilino)-7-methoxy-6-(1-methylpiperidin-4-yl)quinoline-3-carboxylate has a molecular weight of 455.51 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,4-difluoroanilino)-7-methoxy-6-(1-methylpiperidin-4-yl)quinoline-3-carboxylate is sourced from PubChem (CID 69040453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).