propan-2-yl 2-[5-bromo-2,6-dimethyl-4-(4-methylpiperidin-1-yl)-3-pyridinyl]-2-hydroxyacetate

C18H27BrN2O3 — CID 118307769

IUPACpropan-2-yl 2-[5-bromo-2,6-dimethyl-4-(4-methylpiperidin-1-yl)-3-pyridinyl]-2-hydroxyacetate
SMILESCc1nc(C)c(C(O)C(=O)OC(C)C)c(N2CCC(C)CC2)c1Br
InChIInChI=1S/C18H27BrN2O3/c1-10(2)24-18(23)17(22)14-12(4)20-13(5)15(19)16(14)21-8-6-11(3)7-9-21/h10-11,17,22H,6-9H2,1-5H3
InChIKeyGOYVECOKAVECRE-UHFFFAOYSA-N
MW399.33 g/mol
LogP3.68
Rot. Bonds4

About propan-2-yl 2-[5-bromo-2,6-dimethyl-4-(4-methylpiperidin-1-yl)-3-pyridinyl]-2-hydroxyacetate

propan-2-yl 2-[5-bromo-2,6-dimethyl-4-(4-methylpiperidin-1-yl)-3-pyridinyl]-2-hydroxyacetate (PubChem CID 118307769) has the molecular formula C18H27BrN2O3 and a molecular weight of 399.33 g/mol. Its IUPAC name is propan-2-yl 2-[5-bromo-2,6-dimethyl-4-(4-methylpiperidin-1-yl)-3-pyridinyl]-2-hydroxyacetate.

Molecular Properties

Compound Namepropan-2-yl 2-[5-bromo-2,6-dimethyl-4-(4-methylpiperidin-1-yl)-3-pyridinyl]-2-hydroxyacetate
PubChem CID118307769
Molecular FormulaC18H27BrN2O3
Molecular Weight399.33 g/mol
Exact Mass398.12
IUPAC Namepropan-2-yl 2-[5-bromo-2,6-dimethyl-4-(4-methylpiperidin-1-yl)-3-pyridinyl]-2-hydroxyacetate
SMILESCc1nc(C)c(C(O)C(=O)OC(C)C)c(N2CCC(C)CC2)c1Br
InChIInChI=1S/C18H27BrN2O3/c1-10(2)24-18(23)17(22)14-12(4)20-13(5)15(19)16(14)21-8-6-11(3)7-9-21/h10-11,17,22H,6-9H2,1-5H3
InChIKeyGOYVECOKAVECRE-UHFFFAOYSA-N
XLogP3.68
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.33
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze propan-2-yl 2-[5-bromo-2,6-dimethyl-4-(4-methylpiperidin-1-yl)-3-pyridinyl]-2-hydroxyacetate with MolForge

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Related Compounds

Isopropyl (S)-2-(5-bromo-4-(4,4-dimethylpiperidin-1-YL)-2,6-dimethylpyridin-3-YL)-2-(tert-butoxy)acetate
CID 118307891
propan-2-yl (2S)-2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-formyl-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 124189708
propan-2-yl (2S)-2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-1-oxidopyridin-1-ium-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 124189812
propan-2-yl (2S)-2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-(hydroxymethyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 124189993
3-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-methyl-5-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxo-2-propan-2-yloxyethyl]pyridine-2-carboxylic acid
CID 124189999
Propan-2-yl 2-[5-bromo-4-(4-fluoro-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-hydroxyacetate
CID 118307682
(S)-isopropyl 2-(5-bromo-4-(4-fluoro-4-methylpiperidin-1-yl)-2,6-dimethylpyridin-3-yl)-2-hydroxyacetate
CID 118307683
Propan-2-yl 2-[5-bromo-4-(3,3-difluoroazetidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-hydroxyacetate
CID 118307707
(S)-isopropyl 2-(5-bromo-4-(3,3-difluoroazetidin-1-yl)-2,6-dimethylpyridin-3-yl)-2-hydroxyacetate
CID 118307708
Propan-2-yl 2-[5-bromo-4-(4-fluoro-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 118307737
(S)-isopropyl 2-(5-bromo-4-(4-fluoro-4-methylpiperidin-1-yl)-2,6-dimethylpyridin-3-yl)-2-(tert-butoxy)acetate
CID 118307738
Isopropyl 2-(5-bromo-2,6-dimethyl-4-(4-(trifluoromethyl)piperidin-1-yl)pyridin-3-yl)-2-hydroxyacetate
CID 118307823

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[5-bromo-2,6-dimethyl-4-(4-methylpiperidin-1-yl)-3-pyridinyl]-2-hydroxyacetate?
The IUPAC name of propan-2-yl 2-[5-bromo-2,6-dimethyl-4-(4-methylpiperidin-1-yl)-3-pyridinyl]-2-hydroxyacetate (CID 118307769) is propan-2-yl 2-[5-bromo-2,6-dimethyl-4-(4-methylpiperidin-1-yl)-3-pyridinyl]-2-hydroxyacetate.
What is the SMILES notation for propan-2-yl 2-[5-bromo-2,6-dimethyl-4-(4-methylpiperidin-1-yl)-3-pyridinyl]-2-hydroxyacetate?
The canonical SMILES for propan-2-yl 2-[5-bromo-2,6-dimethyl-4-(4-methylpiperidin-1-yl)-3-pyridinyl]-2-hydroxyacetate is Cc1nc(C)c(C(O)C(=O)OC(C)C)c(N2CCC(C)CC2)c1Br.
What is the InChIKey of propan-2-yl 2-[5-bromo-2,6-dimethyl-4-(4-methylpiperidin-1-yl)-3-pyridinyl]-2-hydroxyacetate?
The InChIKey is GOYVECOKAVECRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrN2O3/c1-10(2)24-18(23)17(22)14-12(4)20-13(5)15(19)16(14)21-8-6-11(3)7-9-21/h10-11,17,22H,6-9H2,1-5H3.
What are the key properties of propan-2-yl 2-[5-bromo-2,6-dimethyl-4-(4-methylpiperidin-1-yl)-3-pyridinyl]-2-hydroxyacetate?
propan-2-yl 2-[5-bromo-2,6-dimethyl-4-(4-methylpiperidin-1-yl)-3-pyridinyl]-2-hydroxyacetate has a molecular weight of 399.33 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[5-bromo-2,6-dimethyl-4-(4-methylpiperidin-1-yl)-3-pyridinyl]-2-hydroxyacetate is sourced from PubChem (CID 118307769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).