methyl 4-[(4S,7S)-7-(4-methoxyphenyl)-3-methyl-5-oxo-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-4-yl]benzoate

C26H24N2O5 — CID 136746406

IUPACmethyl 4-[(4S,7S)-7-(4-methoxyphenyl)-3-methyl-5-oxo-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-4-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2C3=C(C[C@H](c4ccc(OC)cc4)CC3=O)Nc3onc(C)c32)cc1
InChIInChI=1S/C26H24N2O5/c1-14-22-23(16-4-6-17(7-5-16)26(30)32-3)24-20(27-25(22)33-28-14)12-18(13-21(24)29)15-8-10-19(31-2)11-9-15/h4-11,18,23,27H,12-13H2,1-3H3/t18-,23-/m0/s1
InChIKeyJGMPWZVKYWJRFY-MBSDFSHPSA-N
MW444.49 g/mol
LogP4.74
Rot. Bonds4

About methyl 4-[(4S,7S)-7-(4-methoxyphenyl)-3-methyl-5-oxo-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-4-yl]benzoate

methyl 4-[(4S,7S)-7-(4-methoxyphenyl)-3-methyl-5-oxo-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-4-yl]benzoate (PubChem CID 136746406) has the molecular formula C26H24N2O5 and a molecular weight of 444.49 g/mol. Its IUPAC name is methyl 4-[(4S,7S)-7-(4-methoxyphenyl)-3-methyl-5-oxo-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4S,7S)-7-(4-methoxyphenyl)-3-methyl-5-oxo-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-4-yl]benzoate
PubChem CID136746406
Molecular FormulaC26H24N2O5
Molecular Weight444.49 g/mol
Exact Mass444.17
IUPAC Namemethyl 4-[(4S,7S)-7-(4-methoxyphenyl)-3-methyl-5-oxo-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-4-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2C3=C(C[C@H](c4ccc(OC)cc4)CC3=O)Nc3onc(C)c32)cc1
InChIInChI=1S/C26H24N2O5/c1-14-22-23(16-4-6-17(7-5-16)26(30)32-3)24-20(27-25(22)33-28-14)12-18(13-21(24)29)15-8-10-19(31-2)11-9-15/h4-11,18,23,27H,12-13H2,1-3H3/t18-,23-/m0/s1
InChIKeyJGMPWZVKYWJRFY-MBSDFSHPSA-N
XLogP4.74
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[(4S,7S)-7-(4-methoxyphenyl)-3-methyl-5-oxo-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-4-yl]benzoate with MolForge

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Related Compounds

methyl 4-[(4R,7S)-3-methyl-5-oxo-7-phenyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-4-yl]benzoate
CID 136762039
methyl 4-[(4R,7S)-7-(4-hydroxyphenyl)-3-methyl-5-oxo-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-4-yl]benzoate
CID 135906162
4-(4-hydroxyphenyl)-7-(4-methoxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135653540
7-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135910986
(4S,7R)-7-(4-methoxyphenyl)-3-methyl-4-(3-methylphenyl)-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135911308
(4R,7R)-4-(3-ethoxy-4-hydroxyphenyl)-7-(4-methoxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135911328
(4R,7S)-4-(4-hydroxyphenyl)-3-methyl-7-phenyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135911220
7-(4-chlorophenyl)-4-(4-ethoxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135910955
(4S,7S)-4-(3,4-dimethoxyphenyl)-7-(4-hydroxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 136746389
(4S,7R)-4-(3,4-dimethoxyphenyl)-7-(4-hydroxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 136746390
(4R,7S)-7-(4-chlorophenyl)-3-methyl-4-(4-methylphenyl)-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135911238
methyl (4S,7S)-7-(4-methoxyphenyl)-2-methyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1118844

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4S,7S)-7-(4-methoxyphenyl)-3-methyl-5-oxo-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-4-yl]benzoate?
The IUPAC name of methyl 4-[(4S,7S)-7-(4-methoxyphenyl)-3-methyl-5-oxo-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-4-yl]benzoate (CID 136746406) is methyl 4-[(4S,7S)-7-(4-methoxyphenyl)-3-methyl-5-oxo-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-4-yl]benzoate.
What is the SMILES notation for methyl 4-[(4S,7S)-7-(4-methoxyphenyl)-3-methyl-5-oxo-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-4-yl]benzoate?
The canonical SMILES for methyl 4-[(4S,7S)-7-(4-methoxyphenyl)-3-methyl-5-oxo-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-4-yl]benzoate is COC(=O)c1ccc([C@@H]2C3=C(C[C@H](c4ccc(OC)cc4)CC3=O)Nc3onc(C)c32)cc1.
What is the InChIKey of methyl 4-[(4S,7S)-7-(4-methoxyphenyl)-3-methyl-5-oxo-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-4-yl]benzoate?
The InChIKey is JGMPWZVKYWJRFY-MBSDFSHPSA-N. The full InChI is InChI=1S/C26H24N2O5/c1-14-22-23(16-4-6-17(7-5-16)26(30)32-3)24-20(27-25(22)33-28-14)12-18(13-21(24)29)15-8-10-19(31-2)11-9-15/h4-11,18,23,27H,12-13H2,1-3H3/t18-,23-/m0/s1.
What are the key properties of methyl 4-[(4S,7S)-7-(4-methoxyphenyl)-3-methyl-5-oxo-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-4-yl]benzoate?
methyl 4-[(4S,7S)-7-(4-methoxyphenyl)-3-methyl-5-oxo-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-4-yl]benzoate has a molecular weight of 444.49 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4S,7S)-7-(4-methoxyphenyl)-3-methyl-5-oxo-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-4-yl]benzoate is sourced from PubChem (CID 136746406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).