1-(8-chloroquinolin-2-yl)-4-(oxan-2-ylmethyl)piperidine-4-carboxylic acid

C21H25ClN2O3 — CID 56878247

IUPAC1-(8-chloroquinolin-2-yl)-4-(oxan-2-ylmethyl)piperidine-4-carboxylic acid
SMILESO=C(O)C1(CC2CCCCO2)CCN(c2ccc3cccc(Cl)c3n2)CC1
InChIInChI=1S/C21H25ClN2O3/c22-17-6-3-4-15-7-8-18(23-19(15)17)24-11-9-21(10-12-24,20(25)26)14-16-5-1-2-13-27-16/h3-4,6-8,16H,1-2,5,9-14H2,(H,25,26)
InChIKeyVCHJKPQWUDDZTK-UHFFFAOYSA-N
MW388.90 g/mol
LogP4.52
Rot. Bonds4

About 1-(8-chloroquinolin-2-yl)-4-(oxan-2-ylmethyl)piperidine-4-carboxylic acid

1-(8-chloroquinolin-2-yl)-4-(oxan-2-ylmethyl)piperidine-4-carboxylic acid (PubChem CID 56878247) has the molecular formula C21H25ClN2O3 and a molecular weight of 388.90 g/mol. Its IUPAC name is 1-(8-chloroquinolin-2-yl)-4-(oxan-2-ylmethyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(8-chloroquinolin-2-yl)-4-(oxan-2-ylmethyl)piperidine-4-carboxylic acid
PubChem CID56878247
Molecular FormulaC21H25ClN2O3
Molecular Weight388.90 g/mol
Exact Mass388.16
IUPAC Name1-(8-chloroquinolin-2-yl)-4-(oxan-2-ylmethyl)piperidine-4-carboxylic acid
SMILESO=C(O)C1(CC2CCCCO2)CCN(c2ccc3cccc(Cl)c3n2)CC1
InChIInChI=1S/C21H25ClN2O3/c22-17-6-3-4-15-7-8-18(23-19(15)17)24-11-9-21(10-12-24,20(25)26)14-16-5-1-2-13-27-16/h3-4,6-8,16H,1-2,5,9-14H2,(H,25,26)
InChIKeyVCHJKPQWUDDZTK-UHFFFAOYSA-N
XLogP4.52
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.90
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(8-chloroquinolin-2-yl)-4-(oxan-2-ylmethyl)piperidine-4-carboxylic acid?
The IUPAC name of 1-(8-chloroquinolin-2-yl)-4-(oxan-2-ylmethyl)piperidine-4-carboxylic acid (CID 56878247) is 1-(8-chloroquinolin-2-yl)-4-(oxan-2-ylmethyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-(8-chloroquinolin-2-yl)-4-(oxan-2-ylmethyl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-(8-chloroquinolin-2-yl)-4-(oxan-2-ylmethyl)piperidine-4-carboxylic acid is O=C(O)C1(CC2CCCCO2)CCN(c2ccc3cccc(Cl)c3n2)CC1.
What is the InChIKey of 1-(8-chloroquinolin-2-yl)-4-(oxan-2-ylmethyl)piperidine-4-carboxylic acid?
The InChIKey is VCHJKPQWUDDZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O3/c22-17-6-3-4-15-7-8-18(23-19(15)17)24-11-9-21(10-12-24,20(25)26)14-16-5-1-2-13-27-16/h3-4,6-8,16H,1-2,5,9-14H2,(H,25,26).
What are the key properties of 1-(8-chloroquinolin-2-yl)-4-(oxan-2-ylmethyl)piperidine-4-carboxylic acid?
1-(8-chloroquinolin-2-yl)-4-(oxan-2-ylmethyl)piperidine-4-carboxylic acid has a molecular weight of 388.90 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-chloroquinolin-2-yl)-4-(oxan-2-ylmethyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 56878247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).