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

C22H31BrN4O4 — CID 118307876

IUPACpropan-2-yl (2S)-2-[5-bromo-2,6-dimethyl-4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-3-pyridinyl]-2-hydroxyacetate
SMILESCc1nc(C)c([C@H](O)C(=O)OC(C)C)c(N2CCC(c3nc(C(C)C)no3)CC2)c1Br
InChIInChI=1S/C22H31BrN4O4/c1-11(2)20-25-21(31-26-20)15-7-9-27(10-8-15)18-16(13(5)24-14(6)17(18)23)19(28)22(29)30-12(3)4/h11-12,15,19,28H,7-10H2,1-6H3/t19-/m0/s1
InChIKeyFBOKLYQZSURENK-IBGZPJMESA-N
MW495.42 g/mol
LogP4.34
Rot. Bonds6

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

propan-2-yl (2S)-2-[5-bromo-2,6-dimethyl-4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-3-pyridinyl]-2-hydroxyacetate (PubChem CID 118307876) has the molecular formula C22H31BrN4O4 and a molecular weight of 495.42 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[5-bromo-2,6-dimethyl-4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-3-pyridinyl]-2-hydroxyacetate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[5-bromo-2,6-dimethyl-4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-3-pyridinyl]-2-hydroxyacetate
PubChem CID118307876
Molecular FormulaC22H31BrN4O4
Molecular Weight495.42 g/mol
Exact Mass494.15
IUPAC Namepropan-2-yl (2S)-2-[5-bromo-2,6-dimethyl-4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-3-pyridinyl]-2-hydroxyacetate
SMILESCc1nc(C)c([C@H](O)C(=O)OC(C)C)c(N2CCC(c3nc(C(C)C)no3)CC2)c1Br
InChIInChI=1S/C22H31BrN4O4/c1-11(2)20-25-21(31-26-20)15-7-9-27(10-8-15)18-16(13(5)24-14(6)17(18)23)19(28)22(29)30-12(3)4/h11-12,15,19,28H,7-10H2,1-6H3/t19-/m0/s1
InChIKeyFBOKLYQZSURENK-IBGZPJMESA-N
XLogP4.34
TPSA101.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.42
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

propan-2-yl 2-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-bromo-2,6-dimethyl-3-pyridinyl]-2-hydroxyacetate
CID 137378846
propan-2-yl 2-[4-(4-benzylpiperidin-1-yl)-5-bromo-2,6-dimethyl-3-pyridinyl]-2-hydroxyacetate
CID 118307741
propan-2-yl (2S)-2-[5-bromo-2,6-dimethyl-4-[4-methyl-4-(methyliminomethyl)piperidin-1-yl]-3-pyridinyl]-2-hydroxyacetate
CID 138497911
1,3-dimethyl-4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 134708255
propan-2-yl (2S)-2-(5-bromo-4-chloro-2,6-dimethyl-3-pyridinyl)-2-hydroxyacetate
CID 126601906
(3,5-dimethyl-1,2-oxazol-4-yl)-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 91786172
2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethanone
CID 70763714
(2S)-2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethanone
CID 97142417
propan-2-yl (2S)-2-[5-bromo-4-(4-methoxy-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 118307854
1-piperidin-4-yl-2-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethanol
CID 146042226
(2S)-2-(2-propan-2-ylimidazol-1-yl)-1-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propan-1-one
CID 95140403
propan-2-yl 2-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-bromo-2,6-dimethyl-3-pyridinyl]acetate
CID 126589849

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[5-bromo-2,6-dimethyl-4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-3-pyridinyl]-2-hydroxyacetate?
The IUPAC name of propan-2-yl (2S)-2-[5-bromo-2,6-dimethyl-4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-3-pyridinyl]-2-hydroxyacetate (CID 118307876) is propan-2-yl (2S)-2-[5-bromo-2,6-dimethyl-4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-3-pyridinyl]-2-hydroxyacetate.
What is the SMILES notation for propan-2-yl (2S)-2-[5-bromo-2,6-dimethyl-4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-3-pyridinyl]-2-hydroxyacetate?
The canonical SMILES for propan-2-yl (2S)-2-[5-bromo-2,6-dimethyl-4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-3-pyridinyl]-2-hydroxyacetate is Cc1nc(C)c([C@H](O)C(=O)OC(C)C)c(N2CCC(c3nc(C(C)C)no3)CC2)c1Br.
What is the InChIKey of propan-2-yl (2S)-2-[5-bromo-2,6-dimethyl-4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-3-pyridinyl]-2-hydroxyacetate?
The InChIKey is FBOKLYQZSURENK-IBGZPJMESA-N. The full InChI is InChI=1S/C22H31BrN4O4/c1-11(2)20-25-21(31-26-20)15-7-9-27(10-8-15)18-16(13(5)24-14(6)17(18)23)19(28)22(29)30-12(3)4/h11-12,15,19,28H,7-10H2,1-6H3/t19-/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[5-bromo-2,6-dimethyl-4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-3-pyridinyl]-2-hydroxyacetate?
propan-2-yl (2S)-2-[5-bromo-2,6-dimethyl-4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-3-pyridinyl]-2-hydroxyacetate has a molecular weight of 495.42 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[5-bromo-2,6-dimethyl-4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-3-pyridinyl]-2-hydroxyacetate is sourced from PubChem (CID 118307876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).