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

C18H20BrNO5 — CID 17312498

IUPAC2-methylpropyl 4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
SMILESCC1=C(C(=O)OCC(C)C)C(c2cc3c(cc2Br)OCO3)CC(=O)N1
InChIInChI=1S/C18H20BrNO5/c1-9(2)7-23-18(22)17-10(3)20-16(21)5-12(17)11-4-14-15(6-13(11)19)25-8-24-14/h4,6,9,12H,5,7-8H2,1-3H3,(H,20,21)
InChIKeyLWDYPCDLXBOPLM-UHFFFAOYSA-N
MW410.26 g/mol
LogP3.25
Rot. Bonds4

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

2-methylpropyl 4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate (PubChem CID 17312498) has the molecular formula C18H20BrNO5 and a molecular weight of 410.26 g/mol. Its IUPAC name is 2-methylpropyl 4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
PubChem CID17312498
Molecular FormulaC18H20BrNO5
Molecular Weight410.26 g/mol
Exact Mass409.05
IUPAC Name2-methylpropyl 4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
SMILESCC1=C(C(=O)OCC(C)C)C(c2cc3c(cc2Br)OCO3)CC(=O)N1
InChIInChI=1S/C18H20BrNO5/c1-9(2)7-23-18(22)17-10(3)20-16(21)5-12(17)11-4-14-15(6-13(11)19)25-8-24-14/h4,6,9,12H,5,7-8H2,1-3H3,(H,20,21)
InChIKeyLWDYPCDLXBOPLM-UHFFFAOYSA-N
XLogP3.25
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.26
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-methyl-6-oxo-1,4,5,6-tetrahydropyridine-3-carboxylate
CID 651857
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

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
The IUPAC name of 2-methylpropyl 4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate (CID 17312498) is 2-methylpropyl 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-methylpropyl 4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
The canonical SMILES for 2-methylpropyl 4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate is CC1=C(C(=O)OCC(C)C)C(c2cc3c(cc2Br)OCO3)CC(=O)N1.
What is the InChIKey of 2-methylpropyl 4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
The InChIKey is LWDYPCDLXBOPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO5/c1-9(2)7-23-18(22)17-10(3)20-16(21)5-12(17)11-4-14-15(6-13(11)19)25-8-24-14/h4,6,9,12H,5,7-8H2,1-3H3,(H,20,21).
What are the key properties of 2-methylpropyl 4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
2-methylpropyl 4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate has a molecular weight of 410.26 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-(6-bromo-1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate is sourced from PubChem (CID 17312498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).