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

C23H27BrN2O4 — CID 3331553

IUPAC4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-3-(piperidine-1-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one
SMILESCOc1cc(C2C(C(=O)N3CCCCC3)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1O
InChIInChI=1S/C23H27BrN2O4/c1-13-19(23(29)26-9-4-3-5-10-26)20(21-16(25-13)7-6-8-17(21)27)14-11-15(24)22(28)18(12-14)30-2/h11-12,20,25,28H,3-10H2,1-2H3
InChIKeyKFKFVMWHVPFRJL-UHFFFAOYSA-N
MW475.38 g/mol
LogP4.14
Rot. Bonds3

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

4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-3-(piperidine-1-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one (PubChem CID 3331553) has the molecular formula C23H27BrN2O4 and a molecular weight of 475.38 g/mol. Its IUPAC name is 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-3-(piperidine-1-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one.

Molecular Properties

Compound Name4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-3-(piperidine-1-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one
PubChem CID3331553
Molecular FormulaC23H27BrN2O4
Molecular Weight475.38 g/mol
Exact Mass474.12
IUPAC Name4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-3-(piperidine-1-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one
SMILESCOc1cc(C2C(C(=O)N3CCCCC3)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1O
InChIInChI=1S/C23H27BrN2O4/c1-13-19(23(29)26-9-4-3-5-10-26)20(21-16(25-13)7-6-8-17(21)27)14-11-15(24)22(28)18(12-14)30-2/h11-12,20,25,28H,3-10H2,1-2H3
InChIKeyKFKFVMWHVPFRJL-UHFFFAOYSA-N
XLogP4.14
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.38
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-5-ethoxy-4-methoxyphenyl)-2-methyl-3-(piperidine-1-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one
CID 3331554
cyclohexyl (4R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1049419
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
(4R)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2,7,7-trimethyl-3-(piperidine-1-carbonyl)-1,4,6,8-tetrahydroquinolin-5-one
CID 1309120
[2-ethoxy-4-[2-methyl-5-oxo-3-(piperidine-1-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-4-yl]phenyl] acetate
CID 2943565
(4S)-4-(4-hydroxy-3-methoxyphenyl)-2,7,7-trimethyl-3-(piperidine-1-carbonyl)-1,4,6,8-tetrahydroquinolin-5-one
CID 1094521
4-(3,4-dimethoxyphenyl)-2,7,7-trimethyl-3-(piperidine-1-carbonyl)-1,4,6,8-tetrahydroquinolin-5-one
CID 2938613
9-(5-bromo-2-hydroxy-3-methoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
CID 2982390
(4S)-2-methyl-4-(4-methyl-3-nitrophenyl)-3-(piperidine-1-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one
CID 51405432
cyclopentyl (4S)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 981411
cyclohexyl (4S)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 981390

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-3-(piperidine-1-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one?
The IUPAC name of 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-3-(piperidine-1-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one (CID 3331553) is 4-(3-bromo-4-hydroxy-5-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-4-hydroxy-5-methoxyphenyl)-2-methyl-3-(piperidine-1-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one?
The canonical SMILES for 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-3-(piperidine-1-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one is COc1cc(C2C(C(=O)N3CCCCC3)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1O.
What is the InChIKey of 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-3-(piperidine-1-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one?
The InChIKey is KFKFVMWHVPFRJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrN2O4/c1-13-19(23(29)26-9-4-3-5-10-26)20(21-16(25-13)7-6-8-17(21)27)14-11-15(24)22(28)18(12-14)30-2/h11-12,20,25,28H,3-10H2,1-2H3.
What are the key properties of 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-3-(piperidine-1-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one?
4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-3-(piperidine-1-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one has a molecular weight of 475.38 g/mol, XLogP of 4.14, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-3-(piperidine-1-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one is sourced from PubChem (CID 3331553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).