4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-methyl-3-(piperidine-1-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one

C24H29BrN2O4 — CID 2938951

IUPAC4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-methyl-3-(piperidine-1-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one
SMILESCCOc1cc(C2C(C(=O)N3CCCCC3)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1O
InChIInChI=1S/C24H29BrN2O4/c1-3-31-19-13-15(12-16(25)23(19)29)21-20(24(30)27-10-5-4-6-11-27)14(2)26-17-8-7-9-18(28)22(17)21/h12-13,21,26,29H,3-11H2,1-2H3
InChIKeyYZOLOBOFIHOMDO-UHFFFAOYSA-N
MW489.41 g/mol
LogP4.53
Rot. Bonds4

About 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-methyl-3-(piperidine-1-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one

4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-methyl-3-(piperidine-1-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one (PubChem CID 2938951) has the molecular formula C24H29BrN2O4 and a molecular weight of 489.41 g/mol. Its IUPAC name is 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-methyl-3-(piperidine-1-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one.

Molecular Properties

Compound Name4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-methyl-3-(piperidine-1-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one
PubChem CID2938951
Molecular FormulaC24H29BrN2O4
Molecular Weight489.41 g/mol
Exact Mass488.13
IUPAC Name4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-methyl-3-(piperidine-1-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one
SMILESCCOc1cc(C2C(C(=O)N3CCCCC3)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1O
InChIInChI=1S/C24H29BrN2O4/c1-3-31-19-13-15(12-16(25)23(19)29)21-20(24(30)27-10-5-4-6-11-27)14(2)26-17-8-7-9-18(28)22(17)21/h12-13,21,26,29H,3-11H2,1-2H3
InChIKeyYZOLOBOFIHOMDO-UHFFFAOYSA-N
XLogP4.53
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.41
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-3-(piperidine-1-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one
CID 3331553
4-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-methyl-3-(piperidine-1-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one
CID 3331554
[2-ethoxy-4-[2-methyl-5-oxo-3-(piperidine-1-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-4-yl]phenyl] acetate
CID 2943565
2-ethoxyethyl (4S)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 38989457
cyclohexyl (4R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1049419
cyclohexyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3122524
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
cyclohexyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2864166
cyclohexyl (4S,7R)-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 94855901
methyl (4S,7S)-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 995586
propyl 4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2848500
(4S)-2-methyl-4-(4-methyl-3-nitrophenyl)-3-(piperidine-1-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one
CID 51405432

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-methyl-3-(piperidine-1-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one?
The IUPAC name of 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-methyl-3-(piperidine-1-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one (CID 2938951) is 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-methyl-3-(piperidine-1-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one.
What is the SMILES notation for 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-methyl-3-(piperidine-1-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one?
The canonical SMILES for 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-methyl-3-(piperidine-1-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one is CCOc1cc(C2C(C(=O)N3CCCCC3)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1O.
What is the InChIKey of 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-methyl-3-(piperidine-1-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one?
The InChIKey is YZOLOBOFIHOMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BrN2O4/c1-3-31-19-13-15(12-16(25)23(19)29)21-20(24(30)27-10-5-4-6-11-27)14(2)26-17-8-7-9-18(28)22(17)21/h12-13,21,26,29H,3-11H2,1-2H3.
What are the key properties of 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-methyl-3-(piperidine-1-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one?
4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-methyl-3-(piperidine-1-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one has a molecular weight of 489.41 g/mol, XLogP of 4.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-methyl-3-(piperidine-1-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one is sourced from PubChem (CID 2938951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).