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

C25H31BrN2O4 — CID 3331554

IUPAC4-(3-bromo-5-ethoxy-4-methoxyphenyl)-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)c1OC
InChIInChI=1S/C25H31BrN2O4/c1-4-32-20-14-16(13-17(26)24(20)31-3)22-21(25(30)28-11-6-5-7-12-28)15(2)27-18-9-8-10-19(29)23(18)22/h13-14,22,27H,4-12H2,1-3H3
InChIKeyHKCLXVPCLLCEBS-UHFFFAOYSA-N
MW503.44 g/mol
LogP4.84
Rot. Bonds5

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

4-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-methyl-3-(piperidine-1-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one (PubChem CID 3331554) has the molecular formula C25H31BrN2O4 and a molecular weight of 503.44 g/mol. Its IUPAC name is 4-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-methyl-3-(piperidine-1-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one.

Molecular Properties

Compound Name4-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-methyl-3-(piperidine-1-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one
PubChem CID3331554
Molecular FormulaC25H31BrN2O4
Molecular Weight503.44 g/mol
Exact Mass502.15
IUPAC Name4-(3-bromo-5-ethoxy-4-methoxyphenyl)-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)c1OC
InChIInChI=1S/C25H31BrN2O4/c1-4-32-20-14-16(13-17(26)24(20)31-3)22-21(25(30)28-11-6-5-7-12-28)15(2)27-18-9-8-10-19(29)23(18)22/h13-14,22,27H,4-12H2,1-3H3
InChIKeyHKCLXVPCLLCEBS-UHFFFAOYSA-N
XLogP4.84
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.44
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-methyl-3-(piperidine-1-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one
CID 2938951
4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-3-(piperidine-1-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one
CID 3331553
[2-ethoxy-4-[2-methyl-5-oxo-3-(piperidine-1-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-4-yl]phenyl] acetate
CID 2943565
9-(3-bromo-4-ethoxy-5-methoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
CID 19580070
methyl (4R,7S)-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 995605
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
3-O-ethyl 6-O-methyl (4S,6S,7R)-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 94249682
butyl 2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3105935
cyclohexyl 4-(4-ethoxy-3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2848436
2-methylpropyl (4S,7R)-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 98182813
pentyl (4R)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 38989550
pentyl (4S)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 38989551

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-5-ethoxy-4-methoxyphenyl)-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-methoxyphenyl)-2-methyl-3-(piperidine-1-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one (CID 3331554) is 4-(3-bromo-5-ethoxy-4-methoxyphenyl)-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-methoxyphenyl)-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-methoxyphenyl)-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)c1OC.
What is the InChIKey of 4-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-methyl-3-(piperidine-1-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one?
The InChIKey is HKCLXVPCLLCEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BrN2O4/c1-4-32-20-14-16(13-17(26)24(20)31-3)22-21(25(30)28-11-6-5-7-12-28)15(2)27-18-9-8-10-19(29)23(18)22/h13-14,22,27H,4-12H2,1-3H3.
What are the key properties of 4-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-methyl-3-(piperidine-1-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one?
4-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-methyl-3-(piperidine-1-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one has a molecular weight of 503.44 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-methyl-3-(piperidine-1-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one is sourced from PubChem (CID 3331554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).