cyclohexylmethyl (4R)-4-(4-bromo-2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate

C22H28BrNO5 — CID 41123674

IUPACcyclohexylmethyl (4R)-4-(4-bromo-2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
SMILESCOc1cc([C@H]2CC(=O)NC(C)=C2C(=O)OCC2CCCCC2)c(OC)cc1Br
InChIInChI=1S/C22H28BrNO5/c1-13-21(22(26)29-12-14-7-5-4-6-8-14)16(10-20(25)24-13)15-9-19(28-3)17(23)11-18(15)27-2/h9,11,14,16H,4-8,10,12H2,1-3H3,(H,24,25)/t16-/m1/s1
InChIKeyREMOFPJCEBYPEL-MRXNPFEDSA-N
MW466.37 g/mol
LogP4.47
Rot. Bonds6

About cyclohexylmethyl (4R)-4-(4-bromo-2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate

cyclohexylmethyl (4R)-4-(4-bromo-2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate (PubChem CID 41123674) has the molecular formula C22H28BrNO5 and a molecular weight of 466.37 g/mol. Its IUPAC name is cyclohexylmethyl (4R)-4-(4-bromo-2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate.

Molecular Properties

Compound Namecyclohexylmethyl (4R)-4-(4-bromo-2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
PubChem CID41123674
Molecular FormulaC22H28BrNO5
Molecular Weight466.37 g/mol
Exact Mass465.12
IUPAC Namecyclohexylmethyl (4R)-4-(4-bromo-2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
SMILESCOc1cc([C@H]2CC(=O)NC(C)=C2C(=O)OCC2CCCCC2)c(OC)cc1Br
InChIInChI=1S/C22H28BrNO5/c1-13-21(22(26)29-12-14-7-5-4-6-8-14)16(10-20(25)24-13)15-9-19(28-3)17(23)11-18(15)27-2/h9,11,14,16H,4-8,10,12H2,1-3H3,(H,24,25)/t16-/m1/s1
InChIKeyREMOFPJCEBYPEL-MRXNPFEDSA-N
XLogP4.47
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.37
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl (4R)-4-(4-bromo-2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
The IUPAC name of cyclohexylmethyl (4R)-4-(4-bromo-2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate (CID 41123674) is cyclohexylmethyl (4R)-4-(4-bromo-2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate.
What is the SMILES notation for cyclohexylmethyl (4R)-4-(4-bromo-2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
The canonical SMILES for cyclohexylmethyl (4R)-4-(4-bromo-2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate is COc1cc([C@H]2CC(=O)NC(C)=C2C(=O)OCC2CCCCC2)c(OC)cc1Br.
What is the InChIKey of cyclohexylmethyl (4R)-4-(4-bromo-2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
The InChIKey is REMOFPJCEBYPEL-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H28BrNO5/c1-13-21(22(26)29-12-14-7-5-4-6-8-14)16(10-20(25)24-13)15-9-19(28-3)17(23)11-18(15)27-2/h9,11,14,16H,4-8,10,12H2,1-3H3,(H,24,25)/t16-/m1/s1.
What are the key properties of cyclohexylmethyl (4R)-4-(4-bromo-2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
cyclohexylmethyl (4R)-4-(4-bromo-2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate has a molecular weight of 466.37 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl (4R)-4-(4-bromo-2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate is sourced from PubChem (CID 41123674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).