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

C25H31NO5 — CID 102523416

IUPACtert-butyl 2-[(3R,4R)-8-methoxy-1-[(4-methoxyphenyl)methyl]-3-methyl-2-oxo-3,4-dihydroquinolin-4-yl]acetate
SMILESCOc1ccc(CN2C(=O)[C@H](C)[C@@H](CC(=O)OC(C)(C)C)c3cccc(OC)c32)cc1
InChIInChI=1S/C25H31NO5/c1-16-20(14-22(27)31-25(2,3)4)19-8-7-9-21(30-6)23(19)26(24(16)28)15-17-10-12-18(29-5)13-11-17/h7-13,16,20H,14-15H2,1-6H3/t16-,20-/m1/s1
InChIKeyWGWLYDJGLWLCOG-OXQOHEQNSA-N
MW425.53 g/mol
LogP4.70
Rot. Bonds6

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

tert-butyl 2-[(3R,4R)-8-methoxy-1-[(4-methoxyphenyl)methyl]-3-methyl-2-oxo-3,4-dihydroquinolin-4-yl]acetate (PubChem CID 102523416) has the molecular formula C25H31NO5 and a molecular weight of 425.53 g/mol. Its IUPAC name is tert-butyl 2-[(3R,4R)-8-methoxy-1-[(4-methoxyphenyl)methyl]-3-methyl-2-oxo-3,4-dihydroquinolin-4-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3R,4R)-8-methoxy-1-[(4-methoxyphenyl)methyl]-3-methyl-2-oxo-3,4-dihydroquinolin-4-yl]acetate
PubChem CID102523416
Molecular FormulaC25H31NO5
Molecular Weight425.53 g/mol
Exact Mass425.22
IUPAC Nametert-butyl 2-[(3R,4R)-8-methoxy-1-[(4-methoxyphenyl)methyl]-3-methyl-2-oxo-3,4-dihydroquinolin-4-yl]acetate
SMILESCOc1ccc(CN2C(=O)[C@H](C)[C@@H](CC(=O)OC(C)(C)C)c3cccc(OC)c32)cc1
InChIInChI=1S/C25H31NO5/c1-16-20(14-22(27)31-25(2,3)4)19-8-7-9-21(30-6)23(19)26(24(16)28)15-17-10-12-18(29-5)13-11-17/h7-13,16,20H,14-15H2,1-6H3/t16-,20-/m1/s1
InChIKeyWGWLYDJGLWLCOG-OXQOHEQNSA-N
XLogP4.70
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-[(3R,4R)-8-methoxy-1-[(4-methoxyphenyl)methyl]-3-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
tert-butyl 2-[(4S)-8-bromo-1-[(4-methoxyphenyl)methyl]-6-methyl-2-oxo-3,4-dihydroquinolin-4-yl]acetate
CID 44521587
tert-butyl N-[(3S)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-3-yl]carbamate
CID 22868936
tert-butyl (4R)-4-(2-chlorophenyl)-1-[(4-methoxyphenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 93332150
N-[7-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3H-indol-3-yl]-N-propan-2-ylacetamide
CID 102180679
tert-butyl 3-(4-methoxyphenyl)propanoate
CID 63896650
tert-butyl 1-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylate
CID 10827429
tert-butyl (2R,3S)-3-[(1R)-1-hydroxyethyl]-1-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylate
CID 13471482
tert-butyl (2R)-2-hydroxy-2-[(2R,6S)-4-[(4-methoxyphenyl)methyl]-6-methyl-3-oxomorpholin-2-yl]acetate
CID 118496322
tert-butyl 2-[1-(4-methoxyphenyl)sulfonyl-2-oxo-4-phenyl-3,4-dihydropyridin-3-yl]acetate
CID 90867808
(3S)-3-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione
CID 15896261
4-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 126645265

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3R,4R)-8-methoxy-1-[(4-methoxyphenyl)methyl]-3-methyl-2-oxo-3,4-dihydroquinolin-4-yl]acetate?
The IUPAC name of tert-butyl 2-[(3R,4R)-8-methoxy-1-[(4-methoxyphenyl)methyl]-3-methyl-2-oxo-3,4-dihydroquinolin-4-yl]acetate (CID 102523416) is tert-butyl 2-[(3R,4R)-8-methoxy-1-[(4-methoxyphenyl)methyl]-3-methyl-2-oxo-3,4-dihydroquinolin-4-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(3R,4R)-8-methoxy-1-[(4-methoxyphenyl)methyl]-3-methyl-2-oxo-3,4-dihydroquinolin-4-yl]acetate?
The canonical SMILES for tert-butyl 2-[(3R,4R)-8-methoxy-1-[(4-methoxyphenyl)methyl]-3-methyl-2-oxo-3,4-dihydroquinolin-4-yl]acetate is COc1ccc(CN2C(=O)[C@H](C)[C@@H](CC(=O)OC(C)(C)C)c3cccc(OC)c32)cc1.
What is the InChIKey of tert-butyl 2-[(3R,4R)-8-methoxy-1-[(4-methoxyphenyl)methyl]-3-methyl-2-oxo-3,4-dihydroquinolin-4-yl]acetate?
The InChIKey is WGWLYDJGLWLCOG-OXQOHEQNSA-N. The full InChI is InChI=1S/C25H31NO5/c1-16-20(14-22(27)31-25(2,3)4)19-8-7-9-21(30-6)23(19)26(24(16)28)15-17-10-12-18(29-5)13-11-17/h7-13,16,20H,14-15H2,1-6H3/t16-,20-/m1/s1.
What are the key properties of tert-butyl 2-[(3R,4R)-8-methoxy-1-[(4-methoxyphenyl)methyl]-3-methyl-2-oxo-3,4-dihydroquinolin-4-yl]acetate?
tert-butyl 2-[(3R,4R)-8-methoxy-1-[(4-methoxyphenyl)methyl]-3-methyl-2-oxo-3,4-dihydroquinolin-4-yl]acetate has a molecular weight of 425.53 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3R,4R)-8-methoxy-1-[(4-methoxyphenyl)methyl]-3-methyl-2-oxo-3,4-dihydroquinolin-4-yl]acetate is sourced from PubChem (CID 102523416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).