8-oxabicyclo[3.2.1]octan-3-yl 4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C31H33NO6 — CID 171489373

About 8-oxabicyclo[3.2.1]octan-3-yl 4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

8-oxabicyclo[3.2.1]octan-3-yl 4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 171489373) has the molecular formula C31H33NO6 and a molecular weight of 515.61 g/mol. Its IUPAC name is 8-oxabicyclo[3.2.1]octan-3-yl 4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: 8-oxabicyclo[3.2.1]octan-3-yl 4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 171489373
• Molecular Formula: C31H33NO6
• Molecular Weight: 515.61 g/mol
• Exact Mass: 515.23
• IUPAC Name: 8-oxabicyclo[3.2.1]octan-3-yl 4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: COc1ccccc1C1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC1CC3CCC(C1)O3)C2c1cccc(O)c1
• InChI: InChI=1S/C31H33NO6/c1-17-28(31(35)38-23-15-21-10-11-22(16-23)37-21)29(18-6-5-7-20(33)12-18)30-25(32-17)13-19(14-26(30)34)24-8-3-4-9-27(24)36-2/h3-9,12,19,21-23,29,32-33H,10-11,13-16H2,1-2H3
• InChIKey: INWNSURHINMYJJ-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 94.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.61
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-oxabicyclo[3.2.1]octan-3-yl 4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The IUPAC name of 8-oxabicyclo[3.2.1]octan-3-yl 4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 171489373) is 8-oxabicyclo[3.2.1]octan-3-yl 4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

What is the SMILES notation for 8-oxabicyclo[3.2.1]octan-3-yl 4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The canonical SMILES for 8-oxabicyclo[3.2.1]octan-3-yl 4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is COc1ccccc1C1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC1CC3CCC(C1)O3)C2c1cccc(O)c1.

What is the InChIKey of 8-oxabicyclo[3.2.1]octan-3-yl 4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The InChIKey is INWNSURHINMYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33NO6/c1-17-28(31(35)38-23-15-21-10-11-22(16-23)37-21)29(18-6-5-7-20(33)12-18)30-25(32-17)13-19(14-26(30)34)24-8-3-4-9-27(24)36-2/h3-9,12,19,21-23,29,32-33H,10-11,13-16H2,1-2H3.

What are the key properties of 8-oxabicyclo[3.2.1]octan-3-yl 4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

8-oxabicyclo[3.2.1]octan-3-yl 4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 515.61 g/mol, XLogP of 5.02, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-oxabicyclo[3.2.1]octan-3-yl 4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 171489373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).