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

C21H29BrN2O3 — CID 126574292

IUPACpropan-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
SMILESCc1nc(C)c(C(=O)C(=O)OC(C)C)c(N2CC[C@H]3CCCC[C@@H]3C2)c1Br
InChIInChI=1S/C21H29BrN2O3/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/h12,15-16H,5-11H2,1-4H3/t15-,16-/m1/s1
InChIKeyMLZCJVXAGFLGRO-HZPDHXFCSA-N
MW437.38 g/mol
LogP4.61
Rot. Bonds4

About 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

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 (PubChem CID 126574292) has the molecular formula C21H29BrN2O3 and a molecular weight of 437.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namepropan-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
PubChem CID126574292
Molecular FormulaC21H29BrN2O3
Molecular Weight437.38 g/mol
Exact Mass436.14
IUPAC Namepropan-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
SMILESCc1nc(C)c(C(=O)C(=O)OC(C)C)c(N2CC[C@H]3CCCC[C@@H]3C2)c1Br
InChIInChI=1S/C21H29BrN2O3/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/h12,15-16H,5-11H2,1-4H3/t15-,16-/m1/s1
InChIKeyMLZCJVXAGFLGRO-HZPDHXFCSA-N
XLogP4.61
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.38
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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 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-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-bromo-2,6-dimethyl-3-pyridinyl]acetate
CID 126589849
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
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
propan-2-yl (2S)-2-[4-(7-azaspiro[3.5]nonan-7-yl)-5-bromo-2,6-dimethyl-3-pyridinyl]-2-hydroxyacetate
CID 126574253
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-methylpyrimidine-5-carboxylic acid
CID 83181663
propan-2-yl 2-[5-bromo-4-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2,6-dimethyl-3-pyridinyl]acetate
CID 126590066
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 (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
1-[5-bromo-4-(4-methoxy-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]ethanone
CID 138497785
1-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-bromophenyl]ethanone
CID 63532498

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-bromo-2,6-dimethyl-3-pyridinyl]-2-oxoacetate?
The InChIKey is MLZCJVXAGFLGRO-HZPDHXFCSA-N. The full InChI is InChI=1S/C21H29BrN2O3/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/h12,15-16H,5-11H2,1-4H3/t15-,16-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 437.38 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126574292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).