1-(8-chloroquinolin-2-yl)-4-[[(2R)-oxan-2-yl]methyl]piperidine-4-carboxylic acid

C21H25ClN2O3 — CID 95557663

IUPAC1-(8-chloroquinolin-2-yl)-4-[[(2R)-oxan-2-yl]methyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1(C[C@H]2CCCCO2)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)/t16-/m1/s1
InChIKeyVCHJKPQWUDDZTK-MRXNPFEDSA-N
MW388.90 g/mol
LogP4.52
Rot. Bonds4

About 1-(8-chloroquinolin-2-yl)-4-[[(2R)-oxan-2-yl]methyl]piperidine-4-carboxylic acid

1-(8-chloroquinolin-2-yl)-4-[[(2R)-oxan-2-yl]methyl]piperidine-4-carboxylic acid (PubChem CID 95557663) has the molecular formula C21H25ClN2O3 and a molecular weight of 388.90 g/mol. Its IUPAC name is 1-(8-chloroquinolin-2-yl)-4-[[(2R)-oxan-2-yl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(8-chloroquinolin-2-yl)-4-[[(2R)-oxan-2-yl]methyl]piperidine-4-carboxylic acid
PubChem CID95557663
Molecular FormulaC21H25ClN2O3
Molecular Weight388.90 g/mol
Exact Mass388.16
IUPAC Name1-(8-chloroquinolin-2-yl)-4-[[(2R)-oxan-2-yl]methyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1(C[C@H]2CCCCO2)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)/t16-/m1/s1
InChIKeyVCHJKPQWUDDZTK-MRXNPFEDSA-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

Analyze 1-(8-chloroquinolin-2-yl)-4-[[(2R)-oxan-2-yl]methyl]piperidine-4-carboxylic acid with MolForge

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Related Compounds

4-(oxan-2-ylmethyl)-1-thieno[3,2-d]pyrimidin-4-ylpiperidine-4-carboxylic acid
CID 56872373
2-[1-(8-chloroquinolin-2-yl)piperidin-4-yl]ethylcarbamic acid
CID 67137067
1-(6-amino-1H-pyrazolo[5,4-d]pyrimidin-4-yl)-4-[[(2R)-oxan-2-yl]methyl]piperidine-4-carboxylic acid
CID 95463470
1-[(5-methyl-1H-imidazol-4-yl)methyl]-4-(oxan-2-ylmethyl)piperidine-4-carboxylic acid
CID 56867805
2-[4-(hydroxymethyl)-4-(oxan-2-ylmethyl)piperidin-1-yl]-6-methylpyridine-3-carboxylic acid
CID 56748458
6-[4-(hydroxymethyl)-4-[[(2R)-oxan-2-yl]methyl]piperidin-1-yl]pyrazine-2-carboxamide
CID 95549432
[2-amino-2-[1-(8-chloroquinolin-2-yl)piperidin-4-yl]ethyl]-(2-oxoethyl)carbamic acid
CID 87283516
4-ethyl-1-quinolin-2-ylpiperidine-4-carboxylic acid
CID 63125876
ethyl 4-[[(2R)-oxan-2-yl]methyl]-1-(2-phenylethyl)piperidine-4-carboxylate
CID 25447850
[(1S)-1-[8-chloro-2-[[(2S)-oxolan-2-yl]methylamino]quinolin-3-yl]ethyl]carbamic acid
CID 66822305
[(1S)-1-[8-chloro-2-[[(2R)-oxolan-2-yl]methylamino]quinolin-3-yl]ethyl]carbamic acid
CID 66822147
2-[4-chloro-1-(oxolan-2-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 104836668

Frequently Asked Questions

What is the IUPAC name of 1-(8-chloroquinolin-2-yl)-4-[[(2R)-oxan-2-yl]methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-(8-chloroquinolin-2-yl)-4-[[(2R)-oxan-2-yl]methyl]piperidine-4-carboxylic acid (CID 95557663) is 1-(8-chloroquinolin-2-yl)-4-[[(2R)-oxan-2-yl]methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-(8-chloroquinolin-2-yl)-4-[[(2R)-oxan-2-yl]methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-(8-chloroquinolin-2-yl)-4-[[(2R)-oxan-2-yl]methyl]piperidine-4-carboxylic acid is O=C(O)C1(C[C@H]2CCCCO2)CCN(c2ccc3cccc(Cl)c3n2)CC1.
What is the InChIKey of 1-(8-chloroquinolin-2-yl)-4-[[(2R)-oxan-2-yl]methyl]piperidine-4-carboxylic acid?
The InChIKey is VCHJKPQWUDDZTK-MRXNPFEDSA-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)/t16-/m1/s1.
What are the key properties of 1-(8-chloroquinolin-2-yl)-4-[[(2R)-oxan-2-yl]methyl]piperidine-4-carboxylic acid?
1-(8-chloroquinolin-2-yl)-4-[[(2R)-oxan-2-yl]methyl]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-[[(2R)-oxan-2-yl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 95557663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).