[(2S)-oxolan-2-yl]methyl (4R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate

C25H30BrNO6 — CID 6960045

IUPAC[(2S)-oxolan-2-yl]methyl (4R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCOc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)N=C(C)C2C(=O)OC[C@@H]2CCCO2)cc(Br)c1O
InChIInChI=1S/C25H30BrNO6/c1-13-20(24(30)33-12-15-6-5-7-32-15)21(14-8-16(26)23(29)19(9-14)31-4)22-17(27-13)10-25(2,3)11-18(22)28/h8-9,15,20-21,29H,5-7,10-12H2,1-4H3/t15-,20?,21-/m0/s1
InChIKeyKHWMEGGITGXYMS-FRIMRSDBSA-N
MW520.42 g/mol
LogP4.70
Rot. Bonds5

About [(2S)-oxolan-2-yl]methyl (4R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate

[(2S)-oxolan-2-yl]methyl (4R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 6960045) has the molecular formula C25H30BrNO6 and a molecular weight of 520.42 g/mol. Its IUPAC name is [(2S)-oxolan-2-yl]methyl (4R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Name[(2S)-oxolan-2-yl]methyl (4R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID6960045
Molecular FormulaC25H30BrNO6
Molecular Weight520.42 g/mol
Exact Mass519.13
IUPAC Name[(2S)-oxolan-2-yl]methyl (4R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCOc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)N=C(C)C2C(=O)OC[C@@H]2CCCO2)cc(Br)c1O
InChIInChI=1S/C25H30BrNO6/c1-13-20(24(30)33-12-15-6-5-7-32-15)21(14-8-16(26)23(29)19(9-14)31-4)22-17(27-13)10-25(2,3)11-18(22)28/h8-9,15,20-21,29H,5-7,10-12H2,1-4H3/t15-,20?,21-/m0/s1
InChIKeyKHWMEGGITGXYMS-FRIMRSDBSA-N
XLogP4.70
TPSA94.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.42
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2S)-oxolan-2-yl]methyl (4R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate with MolForge

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Related Compounds

butyl (4R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7086078
[(2R)-oxolan-2-yl]methyl (4R)-2,7,7-trimethyl-5-oxo-4-phenyl-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7409497
[(2S)-oxolan-2-yl]methyl (4R)-2,7,7-trimethyl-5-oxo-4-thiophen-3-yl-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6964666
[(2S)-oxolan-2-yl]methyl (4R)-4-(6-bromo-1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7564169
propyl (4R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7087101
benzyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 134716085
[(2S)-oxolan-2-yl]methyl (4R)-4-(5-bromo-2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7566171
cyclopentyl (4S)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6967975
benzyl (4R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6961404
[(2S)-oxolan-2-yl]methyl (4R)-2-methyl-5-oxo-4-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6968523
pentyl (4S)-2,7,7-trimethyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7089137
(4-methoxyphenyl)methyl (4S)-4-(4-hydroxy-3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7090009

Frequently Asked Questions

What is the IUPAC name of [(2S)-oxolan-2-yl]methyl (4R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of [(2S)-oxolan-2-yl]methyl (4R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate (CID 6960045) is [(2S)-oxolan-2-yl]methyl (4R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for [(2S)-oxolan-2-yl]methyl (4R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for [(2S)-oxolan-2-yl]methyl (4R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate is COc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)N=C(C)C2C(=O)OC[C@@H]2CCCO2)cc(Br)c1O.
What is the InChIKey of [(2S)-oxolan-2-yl]methyl (4R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is KHWMEGGITGXYMS-FRIMRSDBSA-N. The full InChI is InChI=1S/C25H30BrNO6/c1-13-20(24(30)33-12-15-6-5-7-32-15)21(14-8-16(26)23(29)19(9-14)31-4)22-17(27-13)10-25(2,3)11-18(22)28/h8-9,15,20-21,29H,5-7,10-12H2,1-4H3/t15-,20?,21-/m0/s1.
What are the key properties of [(2S)-oxolan-2-yl]methyl (4R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate?
[(2S)-oxolan-2-yl]methyl (4R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 520.42 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-oxolan-2-yl]methyl (4R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 6960045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).