ethyl 4-(2-fluoro-4-methylanilino)-7-methoxy-6-piperidin-4-ylquinoline-3-carboxylate

C25H28FN3O3 — CID 68902387

IUPACethyl 4-(2-fluoro-4-methylanilino)-7-methoxy-6-piperidin-4-ylquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2cc(OC)c(C3CCNCC3)cc2c1Nc1ccc(C)cc1F
InChIInChI=1S/C25H28FN3O3/c1-4-32-25(30)19-14-28-22-13-23(31-3)17(16-7-9-27-10-8-16)12-18(22)24(19)29-21-6-5-15(2)11-20(21)26/h5-6,11-14,16,27H,4,7-10H2,1-3H3,(H,28,29)
InChIKeyMQXVGQRQWWCNKO-UHFFFAOYSA-N
MW437.52 g/mol
LogP5.08
Rot. Bonds6

About ethyl 4-(2-fluoro-4-methylanilino)-7-methoxy-6-piperidin-4-ylquinoline-3-carboxylate

ethyl 4-(2-fluoro-4-methylanilino)-7-methoxy-6-piperidin-4-ylquinoline-3-carboxylate (PubChem CID 68902387) has the molecular formula C25H28FN3O3 and a molecular weight of 437.52 g/mol. Its IUPAC name is ethyl 4-(2-fluoro-4-methylanilino)-7-methoxy-6-piperidin-4-ylquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-fluoro-4-methylanilino)-7-methoxy-6-piperidin-4-ylquinoline-3-carboxylate
PubChem CID68902387
Molecular FormulaC25H28FN3O3
Molecular Weight437.52 g/mol
Exact Mass437.21
IUPAC Nameethyl 4-(2-fluoro-4-methylanilino)-7-methoxy-6-piperidin-4-ylquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2cc(OC)c(C3CCNCC3)cc2c1Nc1ccc(C)cc1F
InChIInChI=1S/C25H28FN3O3/c1-4-32-25(30)19-14-28-22-13-23(31-3)17(16-7-9-27-10-8-16)12-18(22)24(19)29-21-6-5-15(2)11-20(21)26/h5-6,11-14,16,27H,4,7-10H2,1-3H3,(H,28,29)
InChIKeyMQXVGQRQWWCNKO-UHFFFAOYSA-N
XLogP5.08
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.52
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-fluoro-4-methylanilino)-7-methoxy-6-piperidin-4-ylquinoline-3-carboxylate?
The IUPAC name of ethyl 4-(2-fluoro-4-methylanilino)-7-methoxy-6-piperidin-4-ylquinoline-3-carboxylate (CID 68902387) is ethyl 4-(2-fluoro-4-methylanilino)-7-methoxy-6-piperidin-4-ylquinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-(2-fluoro-4-methylanilino)-7-methoxy-6-piperidin-4-ylquinoline-3-carboxylate?
The canonical SMILES for ethyl 4-(2-fluoro-4-methylanilino)-7-methoxy-6-piperidin-4-ylquinoline-3-carboxylate is CCOC(=O)c1cnc2cc(OC)c(C3CCNCC3)cc2c1Nc1ccc(C)cc1F.
What is the InChIKey of ethyl 4-(2-fluoro-4-methylanilino)-7-methoxy-6-piperidin-4-ylquinoline-3-carboxylate?
The InChIKey is MQXVGQRQWWCNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O3/c1-4-32-25(30)19-14-28-22-13-23(31-3)17(16-7-9-27-10-8-16)12-18(22)24(19)29-21-6-5-15(2)11-20(21)26/h5-6,11-14,16,27H,4,7-10H2,1-3H3,(H,28,29).
What are the key properties of ethyl 4-(2-fluoro-4-methylanilino)-7-methoxy-6-piperidin-4-ylquinoline-3-carboxylate?
ethyl 4-(2-fluoro-4-methylanilino)-7-methoxy-6-piperidin-4-ylquinoline-3-carboxylate has a molecular weight of 437.52 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-fluoro-4-methylanilino)-7-methoxy-6-piperidin-4-ylquinoline-3-carboxylate is sourced from PubChem (CID 68902387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).