[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate

C23H28N2O5 — CID 2084031

IUPAC[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)COC(=O)c2c(C)c(CC)nc3ccccc23)CC1
InChIInChI=1S/C23H28N2O5/c1-4-18-15(3)21(17-8-6-7-9-19(17)24-18)23(28)30-14-20(26)25-12-10-16(11-13-25)22(27)29-5-2/h6-9,16H,4-5,10-14H2,1-3H3
InChIKeyHDIRYTWBMUXYHN-UHFFFAOYSA-N
MW412.49 g/mol
LogP3.06
Rot. Bonds6

About [2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate

[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate (PubChem CID 2084031) has the molecular formula C23H28N2O5 and a molecular weight of 412.49 g/mol. Its IUPAC name is [2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate.

Molecular Properties

Compound Name[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
PubChem CID2084031
Molecular FormulaC23H28N2O5
Molecular Weight412.49 g/mol
Exact Mass412.20
IUPAC Name[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)COC(=O)c2c(C)c(CC)nc3ccccc23)CC1
InChIInChI=1S/C23H28N2O5/c1-4-18-15(3)21(17-8-6-7-9-19(17)24-18)23(28)30-14-20(26)25-12-10-16(11-13-25)22(27)29-5-2/h6-9,16H,4-5,10-14H2,1-3H3
InChIKeyHDIRYTWBMUXYHN-UHFFFAOYSA-N
XLogP3.06
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate?
The IUPAC name of [2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate (CID 2084031) is [2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate.
What is the SMILES notation for [2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate?
The canonical SMILES for [2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate is CCOC(=O)C1CCN(C(=O)COC(=O)c2c(C)c(CC)nc3ccccc23)CC1.
What is the InChIKey of [2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate?
The InChIKey is HDIRYTWBMUXYHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5/c1-4-18-15(3)21(17-8-6-7-9-19(17)24-18)23(28)30-14-20(26)25-12-10-16(11-13-25)22(27)29-5-2/h6-9,16H,4-5,10-14H2,1-3H3.
What are the key properties of [2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate?
[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate has a molecular weight of 412.49 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate is sourced from PubChem (CID 2084031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).