3-[3-[(3R)-3-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]butoxy]-2-methylphenyl]pyridine-2-carboxylic acid

C26H34N2O5 — CID 176655855

IUPAC3-[3-[(3R)-3-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]butoxy]-2-methylphenyl]pyridine-2-carboxylic acid
SMILESCCOC(=O)CN1CCC([C@H](C)CCOc2cccc(-c3cccnc3C(=O)O)c2C)CC1
InChIInChI=1S/C26H34N2O5/c1-4-32-24(29)17-28-14-10-20(11-15-28)18(2)12-16-33-23-9-5-7-21(19(23)3)22-8-6-13-27-25(22)26(30)31/h5-9,13,18,20H,4,10-12,14-17H2,1-3H3,(H,30,31)/t18-/m1/s1
InChIKeyDWFQCBLWTBVTOS-GOSISDBHSA-N
MW454.57 g/mol
LogP4.44
Rot. Bonds10

About 3-[3-[(3R)-3-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]butoxy]-2-methylphenyl]pyridine-2-carboxylic acid

3-[3-[(3R)-3-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]butoxy]-2-methylphenyl]pyridine-2-carboxylic acid (PubChem CID 176655855) has the molecular formula C26H34N2O5 and a molecular weight of 454.57 g/mol. Its IUPAC name is 3-[3-[(3R)-3-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]butoxy]-2-methylphenyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-[3-[(3R)-3-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]butoxy]-2-methylphenyl]pyridine-2-carboxylic acid
PubChem CID176655855
Molecular FormulaC26H34N2O5
Molecular Weight454.57 g/mol
Exact Mass454.25
IUPAC Name3-[3-[(3R)-3-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]butoxy]-2-methylphenyl]pyridine-2-carboxylic acid
SMILESCCOC(=O)CN1CCC([C@H](C)CCOc2cccc(-c3cccnc3C(=O)O)c2C)CC1
InChIInChI=1S/C26H34N2O5/c1-4-32-24(29)17-28-14-10-20(11-15-28)18(2)12-16-33-23-9-5-7-21(19(23)3)22-8-6-13-27-25(22)26(30)31/h5-9,13,18,20H,4,10-12,14-17H2,1-3H3,(H,30,31)/t18-/m1/s1
InChIKeyDWFQCBLWTBVTOS-GOSISDBHSA-N
XLogP4.44
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[3-[(3R)-3-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]butoxy]-2-methylphenyl]pyridine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3R)-3-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]butoxy]-2-methylphenyl]pyridine-2-carboxylic acid?
The IUPAC name of 3-[3-[(3R)-3-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]butoxy]-2-methylphenyl]pyridine-2-carboxylic acid (CID 176655855) is 3-[3-[(3R)-3-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]butoxy]-2-methylphenyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 3-[3-[(3R)-3-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]butoxy]-2-methylphenyl]pyridine-2-carboxylic acid?
The canonical SMILES for 3-[3-[(3R)-3-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]butoxy]-2-methylphenyl]pyridine-2-carboxylic acid is CCOC(=O)CN1CCC([C@H](C)CCOc2cccc(-c3cccnc3C(=O)O)c2C)CC1.
What is the InChIKey of 3-[3-[(3R)-3-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]butoxy]-2-methylphenyl]pyridine-2-carboxylic acid?
The InChIKey is DWFQCBLWTBVTOS-GOSISDBHSA-N. The full InChI is InChI=1S/C26H34N2O5/c1-4-32-24(29)17-28-14-10-20(11-15-28)18(2)12-16-33-23-9-5-7-21(19(23)3)22-8-6-13-27-25(22)26(30)31/h5-9,13,18,20H,4,10-12,14-17H2,1-3H3,(H,30,31)/t18-/m1/s1.
What are the key properties of 3-[3-[(3R)-3-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]butoxy]-2-methylphenyl]pyridine-2-carboxylic acid?
3-[3-[(3R)-3-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]butoxy]-2-methylphenyl]pyridine-2-carboxylic acid has a molecular weight of 454.57 g/mol, XLogP of 4.44, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3R)-3-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]butoxy]-2-methylphenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 176655855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).