(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

C26H26N2O6 — CID 135911446

IUPAC(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
SMILESCOc1cc([C@H]2C3=C(C[C@H](c4ccc(O)cc4)CC3=O)Nc3onc(C)c32)cc(OC)c1OC
InChIInChI=1S/C26H26N2O6/c1-13-22-23(16-11-20(31-2)25(33-4)21(12-16)32-3)24-18(27-26(22)34-28-13)9-15(10-19(24)30)14-5-7-17(29)8-6-14/h5-8,11-12,15,23,27,29H,9-10H2,1-4H3/t15-,23+/m0/s1
InChIKeyNYIGYPGZORYKQX-NPMXOYFQSA-N
MW462.50 g/mol
LogP4.67
Rot. Bonds5

About (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

(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 (PubChem CID 135911446) has the molecular formula C26H26N2O6 and a molecular weight of 462.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135911446
Molecular FormulaC26H26N2O6
Molecular Weight462.50 g/mol
Exact Mass462.18
IUPAC Name(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
SMILESCOc1cc([C@H]2C3=C(C[C@H](c4ccc(O)cc4)CC3=O)Nc3onc(C)c32)cc(OC)c1OC
InChIInChI=1S/C26H26N2O6/c1-13-22-23(16-11-20(31-2)25(33-4)21(12-16)32-3)24-18(27-26(22)34-28-13)9-15(10-19(24)30)14-5-7-17(29)8-6-14/h5-8,11-12,15,23,27,29H,9-10H2,1-4H3/t15-,23+/m0/s1
InChIKeyNYIGYPGZORYKQX-NPMXOYFQSA-N
XLogP4.67
TPSA103.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (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 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
(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
(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
(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
(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,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
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
(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)-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
(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)-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-(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc([C@H]2C3=C(C[C@H](c4ccc(O)cc4)CC3=O)Nc3onc(C)c32)cc(OC)c1OC.
What is the InChIKey of (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?
The InChIKey is NYIGYPGZORYKQX-NPMXOYFQSA-N. The full InChI is InChI=1S/C26H26N2O6/c1-13-22-23(16-11-20(31-2)25(33-4)21(12-16)32-3)24-18(27-26(22)34-28-13)9-15(10-19(24)30)14-5-7-17(29)8-6-14/h5-8,11-12,15,23,27,29H,9-10H2,1-4H3/t15-,23+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 462.50 g/mol, XLogP of 4.67, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135911446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).