(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

C27H28N2O7 — CID 136746331

About (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

(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 (PubChem CID 136746331) has the molecular formula C27H28N2O7 and a molecular weight of 492.53 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 136746331
• Molecular Formula: C27H28N2O7
• Molecular Weight: 492.53 g/mol
• Exact Mass: 492.19
• IUPAC Name: (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
• SMILES: COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@@H]3c2cc(OC)c(O)c(OC)c2)cc1OC
• InChI: InChI=1S/C27H28N2O7/c1-13-23-24(16-11-21(34-4)26(31)22(12-16)35-5)25-17(28-27(23)36-29-13)8-15(9-18(25)30)14-6-7-19(32-2)20(10-14)33-3/h6-7,10-12,15,24,28,31H,8-9H2,1-5H3/t15-,24+/m1/s1
• InChIKey: QMRCKBSGAQGXAA-MYYSRTQBSA-N
• XLogP: 4.68
• TPSA: 112.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.53
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@@H]3c2cc(OC)c(O)c(OC)c2)cc1OC.

What is the InChIKey of (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?

The InChIKey is QMRCKBSGAQGXAA-MYYSRTQBSA-N. The full InChI is InChI=1S/C27H28N2O7/c1-13-23-24(16-11-21(34-4)26(31)22(12-16)35-5)25-17(28-27(23)36-29-13)8-15(9-18(25)30)14-6-7-19(32-2)20(10-14)33-3/h6-7,10-12,15,24,28,31H,8-9H2,1-5H3/t15-,24+/m1/s1.

What are the key properties of (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?

(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 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-(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 is sourced from PubChem (CID 136746331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).