(4S,7R)-7-(4-hydroxy-3-methoxyphenyl)-3-methyl-4-(3,4,5-trimethoxyphenyl)-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one

C27H28N2O7 — CID 136743547

IUPAC(4S,7R)-7-(4-hydroxy-3-methoxyphenyl)-3-methyl-4-(3,4,5-trimethoxyphenyl)-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
SMILESCOc1cc([C@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@@H]3c2cc(OC)c(OC)c(OC)c2)ccc1O
InChIInChI=1S/C27H28N2O7/c1-13-23-24(16-11-21(33-3)26(35-5)22(12-16)34-4)25-17(28-27(23)36-29-13)8-15(9-19(25)31)14-6-7-18(30)20(10-14)32-2/h6-7,10-12,15,24,28,30H,8-9H2,1-5H3/t15-,24+/m1/s1
InChIKeyOFMVWKUXRVOWOF-MYYSRTQBSA-N
MW492.53 g/mol
LogP4.68
Rot. Bonds6

About (4S,7R)-7-(4-hydroxy-3-methoxyphenyl)-3-methyl-4-(3,4,5-trimethoxyphenyl)-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one

(4S,7R)-7-(4-hydroxy-3-methoxyphenyl)-3-methyl-4-(3,4,5-trimethoxyphenyl)-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one (PubChem CID 136743547) has the molecular formula C27H28N2O7 and a molecular weight of 492.53 g/mol. Its IUPAC name is (4S,7R)-7-(4-hydroxy-3-methoxyphenyl)-3-methyl-4-(3,4,5-trimethoxyphenyl)-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one.

Molecular Properties

Compound Name(4S,7R)-7-(4-hydroxy-3-methoxyphenyl)-3-methyl-4-(3,4,5-trimethoxyphenyl)-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
PubChem CID136743547
Molecular FormulaC27H28N2O7
Molecular Weight492.53 g/mol
Exact Mass492.19
IUPAC Name(4S,7R)-7-(4-hydroxy-3-methoxyphenyl)-3-methyl-4-(3,4,5-trimethoxyphenyl)-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
SMILESCOc1cc([C@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@@H]3c2cc(OC)c(OC)c(OC)c2)ccc1O
InChIInChI=1S/C27H28N2O7/c1-13-23-24(16-11-21(33-3)26(35-5)22(12-16)34-4)25-17(28-27(23)36-29-13)8-15(9-19(25)31)14-6-7-18(30)20(10-14)32-2/h6-7,10-12,15,24,28,30H,8-9H2,1-5H3/t15-,24+/m1/s1
InChIKeyOFMVWKUXRVOWOF-MYYSRTQBSA-N
XLogP4.68
TPSA112.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (4S,7R)-7-(4-hydroxy-3-methoxyphenyl)-3-methyl-4-(3,4,5-trimethoxyphenyl)-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one with MolForge

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Related Compounds

(4S,7S)-7-(4-hydroxy-3-methoxyphenyl)-3-methyl-4-(3,4,5-trimethoxyphenyl)-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 136743546
(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
(4S,7R)-7-(3,4-dimethoxyphenyl)-4-(4-hydroxy-3-methoxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135906205
(4R,7R)-7-(4-chlorophenyl)-3-methyl-4-(3,4,5-trimethoxyphenyl)-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135911284
(4S,7R)-7-(3,4-dimethoxyphenyl)-4-(4-hydroxy-3,5-dimethoxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 136746331
(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-(2-ethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 136689458
(4S,7S)-7-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135911347
(4S,7S)-7-(3,4-dimethoxyphenyl)-3-methyl-4-phenyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135911331
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
(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

Frequently Asked Questions

What is the IUPAC name of (4S,7R)-7-(4-hydroxy-3-methoxyphenyl)-3-methyl-4-(3,4,5-trimethoxyphenyl)-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one?
The IUPAC name of (4S,7R)-7-(4-hydroxy-3-methoxyphenyl)-3-methyl-4-(3,4,5-trimethoxyphenyl)-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one (CID 136743547) is (4S,7R)-7-(4-hydroxy-3-methoxyphenyl)-3-methyl-4-(3,4,5-trimethoxyphenyl)-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one.
What is the SMILES notation for (4S,7R)-7-(4-hydroxy-3-methoxyphenyl)-3-methyl-4-(3,4,5-trimethoxyphenyl)-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one?
The canonical SMILES for (4S,7R)-7-(4-hydroxy-3-methoxyphenyl)-3-methyl-4-(3,4,5-trimethoxyphenyl)-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one is COc1cc([C@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@@H]3c2cc(OC)c(OC)c(OC)c2)ccc1O.
What is the InChIKey of (4S,7R)-7-(4-hydroxy-3-methoxyphenyl)-3-methyl-4-(3,4,5-trimethoxyphenyl)-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one?
The InChIKey is OFMVWKUXRVOWOF-MYYSRTQBSA-N. The full InChI is InChI=1S/C27H28N2O7/c1-13-23-24(16-11-21(33-3)26(35-5)22(12-16)34-4)25-17(28-27(23)36-29-13)8-15(9-19(25)31)14-6-7-18(30)20(10-14)32-2/h6-7,10-12,15,24,28,30H,8-9H2,1-5H3/t15-,24+/m1/s1.
What are the key properties of (4S,7R)-7-(4-hydroxy-3-methoxyphenyl)-3-methyl-4-(3,4,5-trimethoxyphenyl)-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one?
(4S,7R)-7-(4-hydroxy-3-methoxyphenyl)-3-methyl-4-(3,4,5-trimethoxyphenyl)-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one has a molecular weight of 492.53 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R)-7-(4-hydroxy-3-methoxyphenyl)-3-methyl-4-(3,4,5-trimethoxyphenyl)-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one is sourced from PubChem (CID 136743547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).