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

C21H31BrN2O2 — CID 126589849

IUPACpropan-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
SMILESCc1nc(C)c(CC(=O)OC(C)C)c(N2CCC3CCCCC3C2)c1Br
InChIInChI=1S/C21H31BrN2O2/c1-13(2)26-19(25)11-18-14(3)23-15(4)20(22)21(18)24-10-9-16-7-5-6-8-17(16)12-24/h13,16-17H,5-12H2,1-4H3
InChIKeyFEVUPOUXAFCGTJ-UHFFFAOYSA-N
MW423.40 g/mol
LogP4.97
Rot. Bonds4

About 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

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 (PubChem CID 126589849) has the molecular formula C21H31BrN2O2 and a molecular weight of 423.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namepropan-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
PubChem CID126589849
Molecular FormulaC21H31BrN2O2
Molecular Weight423.40 g/mol
Exact Mass422.16
IUPAC Namepropan-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
SMILESCc1nc(C)c(CC(=O)OC(C)C)c(N2CCC3CCCCC3C2)c1Br
InChIInChI=1S/C21H31BrN2O2/c1-13(2)26-19(25)11-18-14(3)23-15(4)20(22)21(18)24-10-9-16-7-5-6-8-17(16)12-24/h13,16-17H,5-12H2,1-4H3
InChIKeyFEVUPOUXAFCGTJ-UHFFFAOYSA-N
XLogP4.97
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.40
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc(C)c(CC(=O)OC(C)C)c(N2CCC3CCCCC3C2)c1Br.
What is the InChIKey of 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?
The InChIKey is FEVUPOUXAFCGTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31BrN2O2/c1-13(2)26-19(25)11-18-14(3)23-15(4)20(22)21(18)24-10-9-16-7-5-6-8-17(16)12-24/h13,16-17H,5-12H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 423.40 g/mol, XLogP of 4.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126589849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).