tert-butyl 2-[(4S)-8-bromo-1-[(4-methoxyphenyl)methyl]-6-methyl-2-oxo-3,4-dihydroquinolin-4-yl]acetate

C24H28BrNO4 — CID 44521587

IUPACtert-butyl 2-[(4S)-8-bromo-1-[(4-methoxyphenyl)methyl]-6-methyl-2-oxo-3,4-dihydroquinolin-4-yl]acetate
SMILESCOc1ccc(CN2C(=O)C[C@@H](CC(=O)OC(C)(C)C)c3cc(C)cc(Br)c32)cc1
InChIInChI=1S/C24H28BrNO4/c1-15-10-19-17(13-22(28)30-24(2,3)4)12-21(27)26(23(19)20(25)11-15)14-16-6-8-18(29-5)9-7-16/h6-11,17H,12-14H2,1-5H3/t17-/m0/s1
InChIKeyWLNUCJZESAIDBB-KRWDZBQOSA-N
MW474.40 g/mol
LogP5.52
Rot. Bonds5

About tert-butyl 2-[(4S)-8-bromo-1-[(4-methoxyphenyl)methyl]-6-methyl-2-oxo-3,4-dihydroquinolin-4-yl]acetate

tert-butyl 2-[(4S)-8-bromo-1-[(4-methoxyphenyl)methyl]-6-methyl-2-oxo-3,4-dihydroquinolin-4-yl]acetate (PubChem CID 44521587) has the molecular formula C24H28BrNO4 and a molecular weight of 474.40 g/mol. Its IUPAC name is tert-butyl 2-[(4S)-8-bromo-1-[(4-methoxyphenyl)methyl]-6-methyl-2-oxo-3,4-dihydroquinolin-4-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(4S)-8-bromo-1-[(4-methoxyphenyl)methyl]-6-methyl-2-oxo-3,4-dihydroquinolin-4-yl]acetate
PubChem CID44521587
Molecular FormulaC24H28BrNO4
Molecular Weight474.40 g/mol
Exact Mass473.12
IUPAC Nametert-butyl 2-[(4S)-8-bromo-1-[(4-methoxyphenyl)methyl]-6-methyl-2-oxo-3,4-dihydroquinolin-4-yl]acetate
SMILESCOc1ccc(CN2C(=O)C[C@@H](CC(=O)OC(C)(C)C)c3cc(C)cc(Br)c32)cc1
InChIInChI=1S/C24H28BrNO4/c1-15-10-19-17(13-22(28)30-24(2,3)4)12-21(27)26(23(19)20(25)11-15)14-16-6-8-18(29-5)9-7-16/h6-11,17H,12-14H2,1-5H3/t17-/m0/s1
InChIKeyWLNUCJZESAIDBB-KRWDZBQOSA-N
XLogP5.52
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.40
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2-[(4S)-8-bromo-1-[(4-methoxyphenyl)methyl]-6-methyl-2-oxo-3,4-dihydroquinolin-4-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 2-[(4R)-1-[(4-methoxyphenyl)methyl]-6,8-dimethyl-2-oxo-3,4-dihydroquinolin-4-yl]acetate
CID 102523400
(4S)-1-[(4-methoxyphenyl)methyl]-6,8-dimethyl-4-propan-2-yl-3,4-dihydroquinolin-2-one
CID 102523412
tert-butyl 2-[(3R,4R)-8-methoxy-1-[(4-methoxyphenyl)methyl]-3-methyl-2-oxo-3,4-dihydroquinolin-4-yl]acetate
CID 102523416
tert-butyl (4R)-4-(2-chlorophenyl)-1-[(4-methoxyphenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 93332150
tert-butyl 1-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylate
CID 10827429
(3S)-3-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione
CID 15896261
tert-butyl 2-[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]acetate
CID 58550089
3,4-dibromo-1-[(4-methoxyphenyl)methyl]pyrrole-2,5-dione
CID 10761993
(3R)-3-benzyl-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione
CID 2176488
tert-butyl 3-(4-methoxyphenyl)propanoate
CID 63896650
tert-butyl 7-[(4-methoxyphenyl)methyl]-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 129276127
3-amino-1-[(4-methoxyphenyl)methyl]-5-methyl-3H-indol-2-one
CID 43254825

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4S)-8-bromo-1-[(4-methoxyphenyl)methyl]-6-methyl-2-oxo-3,4-dihydroquinolin-4-yl]acetate?
The IUPAC name of tert-butyl 2-[(4S)-8-bromo-1-[(4-methoxyphenyl)methyl]-6-methyl-2-oxo-3,4-dihydroquinolin-4-yl]acetate (CID 44521587) is tert-butyl 2-[(4S)-8-bromo-1-[(4-methoxyphenyl)methyl]-6-methyl-2-oxo-3,4-dihydroquinolin-4-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(4S)-8-bromo-1-[(4-methoxyphenyl)methyl]-6-methyl-2-oxo-3,4-dihydroquinolin-4-yl]acetate?
The canonical SMILES for tert-butyl 2-[(4S)-8-bromo-1-[(4-methoxyphenyl)methyl]-6-methyl-2-oxo-3,4-dihydroquinolin-4-yl]acetate is COc1ccc(CN2C(=O)C[C@@H](CC(=O)OC(C)(C)C)c3cc(C)cc(Br)c32)cc1.
What is the InChIKey of tert-butyl 2-[(4S)-8-bromo-1-[(4-methoxyphenyl)methyl]-6-methyl-2-oxo-3,4-dihydroquinolin-4-yl]acetate?
The InChIKey is WLNUCJZESAIDBB-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H28BrNO4/c1-15-10-19-17(13-22(28)30-24(2,3)4)12-21(27)26(23(19)20(25)11-15)14-16-6-8-18(29-5)9-7-16/h6-11,17H,12-14H2,1-5H3/t17-/m0/s1.
What are the key properties of tert-butyl 2-[(4S)-8-bromo-1-[(4-methoxyphenyl)methyl]-6-methyl-2-oxo-3,4-dihydroquinolin-4-yl]acetate?
tert-butyl 2-[(4S)-8-bromo-1-[(4-methoxyphenyl)methyl]-6-methyl-2-oxo-3,4-dihydroquinolin-4-yl]acetate has a molecular weight of 474.40 g/mol, XLogP of 5.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4S)-8-bromo-1-[(4-methoxyphenyl)methyl]-6-methyl-2-oxo-3,4-dihydroquinolin-4-yl]acetate is sourced from PubChem (CID 44521587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).