propan-2-yl (2S)-2-[4-(7-azaspiro[3.5]nonan-7-yl)-5-bromo-2,6-dimethyl-3-pyridinyl]-2-hydroxyacetate

C20H29BrN2O3 — CID 126574253

IUPACpropan-2-yl (2S)-2-[4-(7-azaspiro[3.5]nonan-7-yl)-5-bromo-2,6-dimethyl-3-pyridinyl]-2-hydroxyacetate
SMILESCc1nc(C)c([C@H](O)C(=O)OC(C)C)c(N2CCC3(CCC3)CC2)c1Br
InChIInChI=1S/C20H29BrN2O3/c1-12(2)26-19(25)18(24)15-13(3)22-14(4)16(21)17(15)23-10-8-20(9-11-23)6-5-7-20/h12,18,24H,5-11H2,1-4H3/t18-/m0/s1
InChIKeyWDKXLKMNAZVSAE-SFHVURJKSA-N
MW425.37 g/mol
LogP4.22
Rot. Bonds4

About propan-2-yl (2S)-2-[4-(7-azaspiro[3.5]nonan-7-yl)-5-bromo-2,6-dimethyl-3-pyridinyl]-2-hydroxyacetate

propan-2-yl (2S)-2-[4-(7-azaspiro[3.5]nonan-7-yl)-5-bromo-2,6-dimethyl-3-pyridinyl]-2-hydroxyacetate (PubChem CID 126574253) has the molecular formula C20H29BrN2O3 and a molecular weight of 425.37 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[4-(7-azaspiro[3.5]nonan-7-yl)-5-bromo-2,6-dimethyl-3-pyridinyl]-2-hydroxyacetate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[4-(7-azaspiro[3.5]nonan-7-yl)-5-bromo-2,6-dimethyl-3-pyridinyl]-2-hydroxyacetate
PubChem CID126574253
Molecular FormulaC20H29BrN2O3
Molecular Weight425.37 g/mol
Exact Mass424.14
IUPAC Namepropan-2-yl (2S)-2-[4-(7-azaspiro[3.5]nonan-7-yl)-5-bromo-2,6-dimethyl-3-pyridinyl]-2-hydroxyacetate
SMILESCc1nc(C)c([C@H](O)C(=O)OC(C)C)c(N2CCC3(CCC3)CC2)c1Br
InChIInChI=1S/C20H29BrN2O3/c1-12(2)26-19(25)18(24)15-13(3)22-14(4)16(21)17(15)23-10-8-20(9-11-23)6-5-7-20/h12,18,24H,5-11H2,1-4H3/t18-/m0/s1
InChIKeyWDKXLKMNAZVSAE-SFHVURJKSA-N
XLogP4.22
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.37
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

propan-2-yl (2S)-2-[4-(6-azaspiro[2.5]octan-6-yl)-5-bromo-2,6-dimethyl-3-pyridinyl]-2-hydroxyacetate
CID 126589855
propan-2-yl (2S)-2-[5-bromo-2,6-dimethyl-4-[4-methyl-4-(methyliminomethyl)piperidin-1-yl]-3-pyridinyl]-2-hydroxyacetate
CID 138497911
propan-2-yl 2-[5-bromo-2,6-dimethyl-4-(4-propan-2-ylidenepiperidin-1-yl)-3-pyridinyl]-2-hydroxyacetate
CID 118307781
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-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-3-pyridinyl]-2-hydroxyacetate
CID 118307876
propan-2-yl (2S)-2-(5-bromo-4-chloro-2,6-dimethyl-3-pyridinyl)-2-hydroxyacetate
CID 126601906
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
benzyl 2-[4-(7-azaspiro[3.5]nonan-7-yl)-5-bromo-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 142743640
2-[5-bromo-4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-2,6-dimethyl-3-pyridinyl]-2-hydroxyacetate
CID 154516689
3-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-methyl-5-(2-oxo-2-propan-2-yloxyethyl)pyridine-2-carboxylic acid
CID 126582126
propan-2-yl 2-[4-(7-azaspiro[3.5]nonan-7-yl)-2,6-dimethyl-5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 126574186

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[4-(7-azaspiro[3.5]nonan-7-yl)-5-bromo-2,6-dimethyl-3-pyridinyl]-2-hydroxyacetate?
The IUPAC name of propan-2-yl (2S)-2-[4-(7-azaspiro[3.5]nonan-7-yl)-5-bromo-2,6-dimethyl-3-pyridinyl]-2-hydroxyacetate (CID 126574253) is propan-2-yl (2S)-2-[4-(7-azaspiro[3.5]nonan-7-yl)-5-bromo-2,6-dimethyl-3-pyridinyl]-2-hydroxyacetate.
What is the SMILES notation for propan-2-yl (2S)-2-[4-(7-azaspiro[3.5]nonan-7-yl)-5-bromo-2,6-dimethyl-3-pyridinyl]-2-hydroxyacetate?
The canonical SMILES for propan-2-yl (2S)-2-[4-(7-azaspiro[3.5]nonan-7-yl)-5-bromo-2,6-dimethyl-3-pyridinyl]-2-hydroxyacetate is Cc1nc(C)c([C@H](O)C(=O)OC(C)C)c(N2CCC3(CCC3)CC2)c1Br.
What is the InChIKey of propan-2-yl (2S)-2-[4-(7-azaspiro[3.5]nonan-7-yl)-5-bromo-2,6-dimethyl-3-pyridinyl]-2-hydroxyacetate?
The InChIKey is WDKXLKMNAZVSAE-SFHVURJKSA-N. The full InChI is InChI=1S/C20H29BrN2O3/c1-12(2)26-19(25)18(24)15-13(3)22-14(4)16(21)17(15)23-10-8-20(9-11-23)6-5-7-20/h12,18,24H,5-11H2,1-4H3/t18-/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[4-(7-azaspiro[3.5]nonan-7-yl)-5-bromo-2,6-dimethyl-3-pyridinyl]-2-hydroxyacetate?
propan-2-yl (2S)-2-[4-(7-azaspiro[3.5]nonan-7-yl)-5-bromo-2,6-dimethyl-3-pyridinyl]-2-hydroxyacetate has a molecular weight of 425.37 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[4-(7-azaspiro[3.5]nonan-7-yl)-5-bromo-2,6-dimethyl-3-pyridinyl]-2-hydroxyacetate is sourced from PubChem (CID 126574253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).