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

C25H22N2O5 — CID 135906162

IUPACmethyl 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
SMILESCOC(=O)c1ccc([C@H]2C3=C(C[C@H](c4ccc(O)cc4)CC3=O)Nc3onc(C)c32)cc1
InChIInChI=1S/C25H22N2O5/c1-13-21-22(15-3-5-16(6-4-15)25(30)31-2)23-19(26-24(21)32-27-13)11-17(12-20(23)29)14-7-9-18(28)10-8-14/h3-10,17,22,26,28H,11-12H2,1-2H3/t17-,22+/m0/s1
InChIKeyJGZRINNKRWTTRN-HTAPYJJXSA-N
MW430.46 g/mol
LogP4.43
Rot. Bonds3

About 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

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 (PubChem CID 135906162) has the molecular formula C25H22N2O5 and a molecular weight of 430.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID135906162
Molecular FormulaC25H22N2O5
Molecular Weight430.46 g/mol
Exact Mass430.15
IUPAC Namemethyl 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
SMILESCOC(=O)c1ccc([C@H]2C3=C(C[C@H](c4ccc(O)cc4)CC3=O)Nc3onc(C)c32)cc1
InChIInChI=1S/C25H22N2O5/c1-13-21-22(15-3-5-16(6-4-15)25(30)31-2)23-19(26-24(21)32-27-13)11-17(12-20(23)29)14-7-9-18(28)10-8-14/h3-10,17,22,26,28H,11-12H2,1-2H3/t17-,22+/m0/s1
InChIKeyJGZRINNKRWTTRN-HTAPYJJXSA-N
XLogP4.43
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 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-[(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
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
(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
(4S,7R)-7-(4-hydroxyphenyl)-3-methyl-4-(4-propan-2-ylphenyl)-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135911439
(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,7R)-4-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 136746372
(4R,7S)-7-(4-hydroxyphenyl)-3-methyl-4-(3,4,5-trimethoxyphenyl)-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135911446
4-(3,4-dichlorophenyl)-7-(4-hydroxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135652805
(4S,7S)-7-(4-hydroxyphenyl)-4-(2-methoxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135906210
(4S,7S)-7-(4-hydroxyphenyl)-3-methyl-4-(2,4,5-trimethoxyphenyl)-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 136746349

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1ccc([C@H]2C3=C(C[C@H](c4ccc(O)cc4)CC3=O)Nc3onc(C)c32)cc1.
What is the InChIKey of 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?
The InChIKey is JGZRINNKRWTTRN-HTAPYJJXSA-N. The full InChI is InChI=1S/C25H22N2O5/c1-13-21-22(15-3-5-16(6-4-15)25(30)31-2)23-19(26-24(21)32-27-13)11-17(12-20(23)29)14-7-9-18(28)10-8-14/h3-10,17,22,26,28H,11-12H2,1-2H3/t17-,22+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 430.46 g/mol, XLogP of 4.43, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135906162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).