ethyl (4S)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-ethyl-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

C23H28BrNO5 — CID 1097071

IUPACethyl (4S)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-ethyl-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCCOC(=O)C1=C(CC)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(Br)c(O)c(OC)c1
InChIInChI=1S/C23H28BrNO5/c1-6-14-20(22(28)30-7-2)18(12-8-13(24)21(27)17(9-12)29-5)19-15(25-14)10-23(3,4)11-16(19)26/h8-9,18,25,27H,6-7,10-11H2,1-5H3/t18-/m0/s1
InChIKeyACGWKFIIDBMNER-SFHVURJKSA-N
MW478.38 g/mol
LogP4.72
Rot. Bonds5

About ethyl (4S)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-ethyl-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

ethyl (4S)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-ethyl-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 1097071) has the molecular formula C23H28BrNO5 and a molecular weight of 478.38 g/mol. Its IUPAC name is ethyl (4S)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-ethyl-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-ethyl-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID1097071
Molecular FormulaC23H28BrNO5
Molecular Weight478.38 g/mol
Exact Mass477.12
IUPAC Nameethyl (4S)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-ethyl-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCCOC(=O)C1=C(CC)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(Br)c(O)c(OC)c1
InChIInChI=1S/C23H28BrNO5/c1-6-14-20(22(28)30-7-2)18(12-8-13(24)21(27)17(9-12)29-5)19-15(25-14)10-23(3,4)11-16(19)26/h8-9,18,25,27H,6-7,10-11H2,1-5H3/t18-/m0/s1
InChIKeyACGWKFIIDBMNER-SFHVURJKSA-N
XLogP4.72
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.38
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl (4S)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-ethyl-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (4R)-2-ethyl-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1099383
ethyl (4S)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1048729
cyclopentyl (4S)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 981411
2-[2-bromo-4-(3-ethoxycarbonyl-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-4-yl)-6-methoxyphenoxy]acetic acid
CID 2943051
ethyl (4R)-2-ethyl-4-(2-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1099396
propan-2-yl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3122535
(5S)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione
CID 1188229
ethyl (4S)-4-(3-bromo-4-methoxyphenyl)-2-ethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1048631
ethyl 2-ethyl-4-(3-iodophenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 2857461
4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-N-(2-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 3144725
cyclohexyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3122524
ethyl (4S,7R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1359693

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-ethyl-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of ethyl (4S)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-ethyl-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (CID 1097071) is ethyl (4S)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-ethyl-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for ethyl (4S)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-ethyl-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for ethyl (4S)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-ethyl-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is CCOC(=O)C1=C(CC)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(Br)c(O)c(OC)c1.
What is the InChIKey of ethyl (4S)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-ethyl-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is ACGWKFIIDBMNER-SFHVURJKSA-N. The full InChI is InChI=1S/C23H28BrNO5/c1-6-14-20(22(28)30-7-2)18(12-8-13(24)21(27)17(9-12)29-5)19-15(25-14)10-23(3,4)11-16(19)26/h8-9,18,25,27H,6-7,10-11H2,1-5H3/t18-/m0/s1.
What are the key properties of ethyl (4S)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-ethyl-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
ethyl (4S)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-ethyl-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 478.38 g/mol, XLogP of 4.72, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-ethyl-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 1097071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).