3-O-ethyl 6-O-methyl 4-[methyl-(1-methylpiperidin-4-yl)amino]quinoline-3,6-dicarboxylate

C21H27N3O4 — CID 23987403

IUPAC3-O-ethyl 6-O-methyl 4-[methyl-(1-methylpiperidin-4-yl)amino]quinoline-3,6-dicarboxylate
SMILESCCOC(=O)c1cnc2ccc(C(=O)OC)cc2c1N(C)C1CCN(C)CC1
InChIInChI=1S/C21H27N3O4/c1-5-28-21(26)17-13-22-18-7-6-14(20(25)27-4)12-16(18)19(17)24(3)15-8-10-23(2)11-9-15/h6-7,12-13,15H,5,8-11H2,1-4H3
InChIKeySVDURILVLVGDBH-UHFFFAOYSA-N
MW385.46 g/mol
LogP2.73
Rot. Bonds5

About 3-O-ethyl 6-O-methyl 4-[methyl-(1-methylpiperidin-4-yl)amino]quinoline-3,6-dicarboxylate

3-O-ethyl 6-O-methyl 4-[methyl-(1-methylpiperidin-4-yl)amino]quinoline-3,6-dicarboxylate (PubChem CID 23987403) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is 3-O-ethyl 6-O-methyl 4-[methyl-(1-methylpiperidin-4-yl)amino]quinoline-3,6-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 6-O-methyl 4-[methyl-(1-methylpiperidin-4-yl)amino]quinoline-3,6-dicarboxylate
PubChem CID23987403
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name3-O-ethyl 6-O-methyl 4-[methyl-(1-methylpiperidin-4-yl)amino]quinoline-3,6-dicarboxylate
SMILESCCOC(=O)c1cnc2ccc(C(=O)OC)cc2c1N(C)C1CCN(C)CC1
InChIInChI=1S/C21H27N3O4/c1-5-28-21(26)17-13-22-18-7-6-14(20(25)27-4)12-16(18)19(17)24(3)15-8-10-23(2)11-9-15/h6-7,12-13,15H,5,8-11H2,1-4H3
InChIKeySVDURILVLVGDBH-UHFFFAOYSA-N
XLogP2.73
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 6-O-methyl 4-[methyl-(1-methylpiperidin-4-yl)amino]quinoline-3,6-dicarboxylate?
The IUPAC name of 3-O-ethyl 6-O-methyl 4-[methyl-(1-methylpiperidin-4-yl)amino]quinoline-3,6-dicarboxylate (CID 23987403) is 3-O-ethyl 6-O-methyl 4-[methyl-(1-methylpiperidin-4-yl)amino]quinoline-3,6-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 6-O-methyl 4-[methyl-(1-methylpiperidin-4-yl)amino]quinoline-3,6-dicarboxylate?
The canonical SMILES for 3-O-ethyl 6-O-methyl 4-[methyl-(1-methylpiperidin-4-yl)amino]quinoline-3,6-dicarboxylate is CCOC(=O)c1cnc2ccc(C(=O)OC)cc2c1N(C)C1CCN(C)CC1.
What is the InChIKey of 3-O-ethyl 6-O-methyl 4-[methyl-(1-methylpiperidin-4-yl)amino]quinoline-3,6-dicarboxylate?
The InChIKey is SVDURILVLVGDBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-5-28-21(26)17-13-22-18-7-6-14(20(25)27-4)12-16(18)19(17)24(3)15-8-10-23(2)11-9-15/h6-7,12-13,15H,5,8-11H2,1-4H3.
What are the key properties of 3-O-ethyl 6-O-methyl 4-[methyl-(1-methylpiperidin-4-yl)amino]quinoline-3,6-dicarboxylate?
3-O-ethyl 6-O-methyl 4-[methyl-(1-methylpiperidin-4-yl)amino]quinoline-3,6-dicarboxylate has a molecular weight of 385.46 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 6-O-methyl 4-[methyl-(1-methylpiperidin-4-yl)amino]quinoline-3,6-dicarboxylate is sourced from PubChem (CID 23987403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).