cyclohexyl (4R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C24H28BrNO5 — CID 1049419

IUPACcyclohexyl (4R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOc1cc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1O
InChIInChI=1S/C24H28BrNO5/c1-13-20(24(29)31-15-7-4-3-5-8-15)21(22-17(26-13)9-6-10-18(22)27)14-11-16(25)23(28)19(12-14)30-2/h11-12,15,21,26,28H,3-10H2,1-2H3/t21-/m0/s1
InChIKeyNTHOJDDTSHWATM-NRFANRHFSA-N
MW490.39 g/mol
LogP5.01
Rot. Bonds4

About cyclohexyl (4R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

cyclohexyl (4R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 1049419) has the molecular formula C24H28BrNO5 and a molecular weight of 490.39 g/mol. Its IUPAC name is cyclohexyl (4R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namecyclohexyl (4R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID1049419
Molecular FormulaC24H28BrNO5
Molecular Weight490.39 g/mol
Exact Mass489.12
IUPAC Namecyclohexyl (4R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOc1cc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1O
InChIInChI=1S/C24H28BrNO5/c1-13-20(24(29)31-15-7-4-3-5-8-15)21(22-17(26-13)9-6-10-18(22)27)14-11-16(25)23(28)19(12-14)30-2/h11-12,15,21,26,28H,3-10H2,1-2H3/t21-/m0/s1
InChIKeyNTHOJDDTSHWATM-NRFANRHFSA-N
XLogP5.01
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.39
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze cyclohexyl (4R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

cyclohexyl (4S)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 981390
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 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3131409
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
4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-3-(piperidine-1-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one
CID 3331553
cyclohexyl (4R)-4-(3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1049477
cyclohexyl 4-(4-ethoxy-3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2848436
cyclooctyl (4S)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1036138
cyclopentyl 4-(4-bromophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2855825
cyclohexyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3122524
cyclohexyl (4R)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51399166
cyclopentyl (4S)-4-(3-methoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 981283

Frequently Asked Questions

What is the IUPAC name of cyclohexyl (4R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of cyclohexyl (4R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 1049419) is cyclohexyl (4R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for cyclohexyl (4R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for cyclohexyl (4R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is COc1cc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1O.
What is the InChIKey of cyclohexyl (4R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is NTHOJDDTSHWATM-NRFANRHFSA-N. The full InChI is InChI=1S/C24H28BrNO5/c1-13-20(24(29)31-15-7-4-3-5-8-15)21(22-17(26-13)9-6-10-18(22)27)14-11-16(25)23(28)19(12-14)30-2/h11-12,15,21,26,28H,3-10H2,1-2H3/t21-/m0/s1.
What are the key properties of cyclohexyl (4R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
cyclohexyl (4R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 490.39 g/mol, XLogP of 5.01, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl (4R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 1049419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).