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

C21H31BrN2O3 — CID 137378846

IUPACpropan-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
SMILESCc1nc(C)c(C(O)C(=O)OC(C)C)c(N2CC[C@H]3CCCC[C@H]3C2)c1Br
InChIInChI=1S/C21H31BrN2O3/c1-12(2)27-21(26)20(25)17-13(3)23-14(4)18(22)19(17)24-10-9-15-7-5-6-8-16(15)11-24/h12,15-16,20,25H,5-11H2,1-4H3/t15-,16+,20?/m1/s1
InChIKeyOFQGFYQQQXMPIX-BUWRGNEYSA-N
MW439.39 g/mol
LogP4.46
Rot. Bonds4

About 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

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 (PubChem CID 137378846) has the molecular formula C21H31BrN2O3 and a molecular weight of 439.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namepropan-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
PubChem CID137378846
Molecular FormulaC21H31BrN2O3
Molecular Weight439.39 g/mol
Exact Mass438.15
IUPAC Namepropan-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
SMILESCc1nc(C)c(C(O)C(=O)OC(C)C)c(N2CC[C@H]3CCCC[C@H]3C2)c1Br
InChIInChI=1S/C21H31BrN2O3/c1-12(2)27-21(26)20(25)17-13(3)23-14(4)18(22)19(17)24-10-9-15-7-5-6-8-16(15)11-24/h12,15-16,20,25H,5-11H2,1-4H3/t15-,16+,20?/m1/s1
InChIKeyOFQGFYQQQXMPIX-BUWRGNEYSA-N
XLogP4.46
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.39
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
propan-2-yl 2-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-bromo-2,6-dimethyl-3-pyridinyl]-2-oxoacetate
CID 126574292
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-[4-(7-azaspiro[3.5]nonan-7-yl)-5-bromo-2,6-dimethyl-3-pyridinyl]-2-hydroxyacetate
CID 126574253
propan-2-yl 2-[5-bromo-2,6-dimethyl-4-(4-propan-2-ylidenepiperidin-1-yl)-3-pyridinyl]-2-hydroxyacetate
CID 118307781
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-[(2-methylpropan-2-yl)oxy]acetic acid
CID 126574224
2-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-bromo-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 126574267
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-2,6-dimethyl-4-[4-methyl-4-(methyliminomethyl)piperidin-1-yl]-3-pyridinyl]-2-hydroxyacetate
CID 138497911
propan-2-yl 2-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-bromo-2,6-dimethyl-3-pyridinyl]-2-oxoacetate
CID 126574194
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc(C)c(C(O)C(=O)OC(C)C)c(N2CC[C@H]3CCCC[C@H]3C2)c1Br.
What is the InChIKey of 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?
The InChIKey is OFQGFYQQQXMPIX-BUWRGNEYSA-N. The full InChI is InChI=1S/C21H31BrN2O3/c1-12(2)27-21(26)20(25)17-13(3)23-14(4)18(22)19(17)24-10-9-15-7-5-6-8-16(15)11-24/h12,15-16,20,25H,5-11H2,1-4H3/t15-,16+,20?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 439.39 g/mol, XLogP of 4.46, 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-[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 is sourced from PubChem (CID 137378846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).