2-methoxyethyl 4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate

C17H18BrNO6 — CID 651857

IUPAC2-methoxyethyl 4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
SMILESCOCCOC(=O)C1=C(C)NC(=O)CC1c1cc2c(cc1Br)OCO2
InChIInChI=1S/C17H18BrNO6/c1-9-16(17(21)23-4-3-22-2)11(6-15(20)19-9)10-5-13-14(7-12(10)18)25-8-24-13/h5,7,11H,3-4,6,8H2,1-2H3,(H,19,20)
InChIKeyRRBHSUJJBJPUPZ-UHFFFAOYSA-N
MW412.24 g/mol
LogP2.24
Rot. Bonds5

About 2-methoxyethyl 4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate

2-methoxyethyl 4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate (PubChem CID 651857) has the molecular formula C17H18BrNO6 and a molecular weight of 412.24 g/mol. Its IUPAC name is 2-methoxyethyl 4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
PubChem CID651857
Molecular FormulaC17H18BrNO6
Molecular Weight412.24 g/mol
Exact Mass411.03
IUPAC Name2-methoxyethyl 4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
SMILESCOCCOC(=O)C1=C(C)NC(=O)CC1c1cc2c(cc1Br)OCO2
InChIInChI=1S/C17H18BrNO6/c1-9-16(17(21)23-4-3-22-2)11(6-15(20)19-9)10-5-13-14(7-12(10)18)25-8-24-13/h5,7,11H,3-4,6,8H2,1-2H3,(H,19,20)
InChIKeyRRBHSUJJBJPUPZ-UHFFFAOYSA-N
XLogP2.24
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.24
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(6-Bromo-benzo[1,3]dioxol-5-yl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-quinoline-3-carboxylic acid 2-isopropoxy-ethyl ester
CID 644470
2-Methoxyethyl 4-(6-bromo-1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 2855830
Ethyl 4-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-6-oxo-1,4,5,6-tetrahydropyridine-3-carboxylate
CID 2866533
Methyl 4-(6-bromo-1,3-benzodioxol-5-yl)-2-methyl-6-oxo-1,4,5,6-tetrahydropyridine-3-carboxylate
CID 2864859
2-Methoxyethyl 4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 2854500
2-methoxyethyl 4-(6-bromo-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2854943
4,4'-[(6-bromo-1,3-benzodioxol-5-yl)methylene]bis(3-methyl-1H-pyrazol-5-ol)
CID 2913804
Ethyl 4-(2-bromophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 3132471
Propyl 4-(2-bromophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 3132536
4-(6-bromo-1,3-benzodioxol-5-yl)-4,6,7,8-tetrahydroquinoline-2,5(1H,3H)-dione
CID 3239888
4-(6-bromo-1,3-benzodioxol-5-yl)-7,7-dimethyl-4,6,7,8-tetrahydroquinoline-2,5(1H,3H)-dione
CID 3241274
3-Ethyl 6-methyl 4-(3-bromo-4,5-dimethoxyphenyl)-2,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3,6-dicarboxylate
CID 5058292

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
The IUPAC name of 2-methoxyethyl 4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate (CID 651857) is 2-methoxyethyl 4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate.
What is the SMILES notation for 2-methoxyethyl 4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
The canonical SMILES for 2-methoxyethyl 4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate is COCCOC(=O)C1=C(C)NC(=O)CC1c1cc2c(cc1Br)OCO2.
What is the InChIKey of 2-methoxyethyl 4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
The InChIKey is RRBHSUJJBJPUPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO6/c1-9-16(17(21)23-4-3-22-2)11(6-15(20)19-9)10-5-13-14(7-12(10)18)25-8-24-13/h5,7,11H,3-4,6,8H2,1-2H3,(H,19,20).
What are the key properties of 2-methoxyethyl 4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
2-methoxyethyl 4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate has a molecular weight of 412.24 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate is sourced from PubChem (CID 651857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).