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

C25H31NO4 — CID 102523400

IUPACtert-butyl 2-[(4R)-1-[(4-methoxyphenyl)methyl]-6,8-dimethyl-2-oxo-3,4-dihydroquinolin-4-yl]acetate
SMILESCOc1ccc(CN2C(=O)C[C@H](CC(=O)OC(C)(C)C)c3cc(C)cc(C)c32)cc1
InChIInChI=1S/C25H31NO4/c1-16-11-17(2)24-21(12-16)19(14-23(28)30-25(3,4)5)13-22(27)26(24)15-18-7-9-20(29-6)10-8-18/h7-12,19H,13-15H2,1-6H3/t19-/m1/s1
InChIKeyGLSKETYASUTHMY-LJQANCHMSA-N
MW409.53 g/mol
LogP5.06
Rot. Bonds5

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

tert-butyl 2-[(4R)-1-[(4-methoxyphenyl)methyl]-6,8-dimethyl-2-oxo-3,4-dihydroquinolin-4-yl]acetate (PubChem CID 102523400) has the molecular formula C25H31NO4 and a molecular weight of 409.53 g/mol. Its IUPAC name is tert-butyl 2-[(4R)-1-[(4-methoxyphenyl)methyl]-6,8-dimethyl-2-oxo-3,4-dihydroquinolin-4-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(4R)-1-[(4-methoxyphenyl)methyl]-6,8-dimethyl-2-oxo-3,4-dihydroquinolin-4-yl]acetate
PubChem CID102523400
Molecular FormulaC25H31NO4
Molecular Weight409.53 g/mol
Exact Mass409.23
IUPAC Nametert-butyl 2-[(4R)-1-[(4-methoxyphenyl)methyl]-6,8-dimethyl-2-oxo-3,4-dihydroquinolin-4-yl]acetate
SMILESCOc1ccc(CN2C(=O)C[C@H](CC(=O)OC(C)(C)C)c3cc(C)cc(C)c32)cc1
InChIInChI=1S/C25H31NO4/c1-16-11-17(2)24-21(12-16)19(14-23(28)30-25(3,4)5)13-22(27)26(24)15-18-7-9-20(29-6)10-8-18/h7-12,19H,13-15H2,1-6H3/t19-/m1/s1
InChIKeyGLSKETYASUTHMY-LJQANCHMSA-N
XLogP5.06
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.53
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

tert-butyl 2-[(4S)-8-bromo-1-[(4-methoxyphenyl)methyl]-6-methyl-2-oxo-3,4-dihydroquinolin-4-yl]acetate
CID 44521587
(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
(3R)-3-benzyl-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione
CID 2176488
tert-butyl 3-(4-methoxyphenyl)propanoate
CID 63896650
1-[(4-methoxyphenyl)methyl]-7-methyl-3H-indol-2-one
CID 102315003
tert-butyl 7-[(4-methoxyphenyl)methyl]-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 129276127
(4R)-1-methoxy-4-(3-methoxyphenyl)-6,8-dimethyl-3,4-dihydroquinolin-2-one
CID 144913515

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4R)-1-[(4-methoxyphenyl)methyl]-6,8-dimethyl-2-oxo-3,4-dihydroquinolin-4-yl]acetate?
The IUPAC name of tert-butyl 2-[(4R)-1-[(4-methoxyphenyl)methyl]-6,8-dimethyl-2-oxo-3,4-dihydroquinolin-4-yl]acetate (CID 102523400) is tert-butyl 2-[(4R)-1-[(4-methoxyphenyl)methyl]-6,8-dimethyl-2-oxo-3,4-dihydroquinolin-4-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(4R)-1-[(4-methoxyphenyl)methyl]-6,8-dimethyl-2-oxo-3,4-dihydroquinolin-4-yl]acetate?
The canonical SMILES for tert-butyl 2-[(4R)-1-[(4-methoxyphenyl)methyl]-6,8-dimethyl-2-oxo-3,4-dihydroquinolin-4-yl]acetate is COc1ccc(CN2C(=O)C[C@H](CC(=O)OC(C)(C)C)c3cc(C)cc(C)c32)cc1.
What is the InChIKey of tert-butyl 2-[(4R)-1-[(4-methoxyphenyl)methyl]-6,8-dimethyl-2-oxo-3,4-dihydroquinolin-4-yl]acetate?
The InChIKey is GLSKETYASUTHMY-LJQANCHMSA-N. The full InChI is InChI=1S/C25H31NO4/c1-16-11-17(2)24-21(12-16)19(14-23(28)30-25(3,4)5)13-22(27)26(24)15-18-7-9-20(29-6)10-8-18/h7-12,19H,13-15H2,1-6H3/t19-/m1/s1.
What are the key properties of tert-butyl 2-[(4R)-1-[(4-methoxyphenyl)methyl]-6,8-dimethyl-2-oxo-3,4-dihydroquinolin-4-yl]acetate?
tert-butyl 2-[(4R)-1-[(4-methoxyphenyl)methyl]-6,8-dimethyl-2-oxo-3,4-dihydroquinolin-4-yl]acetate has a molecular weight of 409.53 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4R)-1-[(4-methoxyphenyl)methyl]-6,8-dimethyl-2-oxo-3,4-dihydroquinolin-4-yl]acetate is sourced from PubChem (CID 102523400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).