3-O-ethyl 8-O-methyl 4-[4-(4-methylpiperidin-1-yl)anilino]quinoline-3,8-dicarboxylate

C26H29N3O4 — CID 23904512

IUPAC3-O-ethyl 8-O-methyl 4-[4-(4-methylpiperidin-1-yl)anilino]quinoline-3,8-dicarboxylate
SMILESCCOC(=O)c1cnc2c(C(=O)OC)cccc2c1Nc1ccc(N2CCC(C)CC2)cc1
InChIInChI=1S/C26H29N3O4/c1-4-33-26(31)22-16-27-23-20(6-5-7-21(23)25(30)32-3)24(22)28-18-8-10-19(11-9-18)29-14-12-17(2)13-15-29/h5-11,16-17H,4,12-15H2,1-3H3,(H,27,28)
InChIKeyYOVQLUDAAKGRFQ-UHFFFAOYSA-N
MW447.54 g/mol
LogP5.18
Rot. Bonds6

About 3-O-ethyl 8-O-methyl 4-[4-(4-methylpiperidin-1-yl)anilino]quinoline-3,8-dicarboxylate

3-O-ethyl 8-O-methyl 4-[4-(4-methylpiperidin-1-yl)anilino]quinoline-3,8-dicarboxylate (PubChem CID 23904512) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is 3-O-ethyl 8-O-methyl 4-[4-(4-methylpiperidin-1-yl)anilino]quinoline-3,8-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 8-O-methyl 4-[4-(4-methylpiperidin-1-yl)anilino]quinoline-3,8-dicarboxylate
PubChem CID23904512
Molecular FormulaC26H29N3O4
Molecular Weight447.54 g/mol
Exact Mass447.22
IUPAC Name3-O-ethyl 8-O-methyl 4-[4-(4-methylpiperidin-1-yl)anilino]quinoline-3,8-dicarboxylate
SMILESCCOC(=O)c1cnc2c(C(=O)OC)cccc2c1Nc1ccc(N2CCC(C)CC2)cc1
InChIInChI=1S/C26H29N3O4/c1-4-33-26(31)22-16-27-23-20(6-5-7-21(23)25(30)32-3)24(22)28-18-8-10-19(11-9-18)29-14-12-17(2)13-15-29/h5-11,16-17H,4,12-15H2,1-3H3,(H,27,28)
InChIKeyYOVQLUDAAKGRFQ-UHFFFAOYSA-N
XLogP5.18
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.54
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 3-O-ethyl 8-O-methyl 4-[4-(4-methylpiperidin-1-yl)anilino]quinoline-3,8-dicarboxylate with MolForge

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Related Compounds

3-O-ethyl 8-O-methyl 4-(4-hydroxyanilino)quinoline-3,8-dicarboxylate
CID 1191451
4-(4-acetylanilino)-3-ethoxycarbonylquinoline-8-carboxylic acid
CID 1179442
3-O-ethyl 8-O-methyl 4-(2-morpholin-4-ylethylamino)quinoline-3,8-dicarboxylate
CID 1191454
ethyl 8-chloro-4-(4-methylanilino)quinoline-3-carboxylate
CID 709130
ethyl 4-(4-hydroxyanilino)-8-methylquinoline-3-carboxylate;hydrochloride
CID 2790966
ethyl 8-bromo-4-(4-methylpiperidin-1-yl)quinoline-3-carboxylate
CID 163201437
ethyl 4-anilino-8-chloroquinoline-3-carboxylate
CID 728783
ethyl 8-chloro-4-(4-ethoxyanilino)quinoline-3-carboxylate
CID 1181319
3-O-ethyl 8-O-methyl 4-(diethylamino)quinoline-3,8-dicarboxylate
CID 53269421
ethyl 8-cyano-4-(4-ethoxycarbonylanilino)quinoline-3-carboxylate
CID 17016669
ethyl 4-anilino-8-(dimethylamino)quinoline-3-carboxylate;hydrochloride
CID 13038524
ethyl 7-chloro-4-(4-methoxyanilino)-8-methylquinoline-3-carboxylate
CID 1183946

Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 8-O-methyl 4-[4-(4-methylpiperidin-1-yl)anilino]quinoline-3,8-dicarboxylate?
The IUPAC name of 3-O-ethyl 8-O-methyl 4-[4-(4-methylpiperidin-1-yl)anilino]quinoline-3,8-dicarboxylate (CID 23904512) is 3-O-ethyl 8-O-methyl 4-[4-(4-methylpiperidin-1-yl)anilino]quinoline-3,8-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 8-O-methyl 4-[4-(4-methylpiperidin-1-yl)anilino]quinoline-3,8-dicarboxylate?
The canonical SMILES for 3-O-ethyl 8-O-methyl 4-[4-(4-methylpiperidin-1-yl)anilino]quinoline-3,8-dicarboxylate is CCOC(=O)c1cnc2c(C(=O)OC)cccc2c1Nc1ccc(N2CCC(C)CC2)cc1.
What is the InChIKey of 3-O-ethyl 8-O-methyl 4-[4-(4-methylpiperidin-1-yl)anilino]quinoline-3,8-dicarboxylate?
The InChIKey is YOVQLUDAAKGRFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4/c1-4-33-26(31)22-16-27-23-20(6-5-7-21(23)25(30)32-3)24(22)28-18-8-10-19(11-9-18)29-14-12-17(2)13-15-29/h5-11,16-17H,4,12-15H2,1-3H3,(H,27,28).
What are the key properties of 3-O-ethyl 8-O-methyl 4-[4-(4-methylpiperidin-1-yl)anilino]quinoline-3,8-dicarboxylate?
3-O-ethyl 8-O-methyl 4-[4-(4-methylpiperidin-1-yl)anilino]quinoline-3,8-dicarboxylate has a molecular weight of 447.54 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 8-O-methyl 4-[4-(4-methylpiperidin-1-yl)anilino]quinoline-3,8-dicarboxylate is sourced from PubChem (CID 23904512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).