[(4S)-2-oxopiperidin-4-yl] (4S,7R)-4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C29H30N2O6 — CID 177361072

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

[(4S)-2-oxopiperidin-4-yl] (4S,7R)-4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 177361072) has the molecular formula C29H30N2O6 and a molecular weight of 502.57 g/mol. Its IUPAC name is [(4S)-2-oxopiperidin-4-yl] (4S,7R)-4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: [(4S)-2-oxopiperidin-4-yl] (4S,7R)-4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 177361072
• Molecular Formula: C29H30N2O6
• Molecular Weight: 502.57 g/mol
• Exact Mass: 502.21
• IUPAC Name: [(4S)-2-oxopiperidin-4-yl] (4S,7R)-4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)O[C@H]1CCNC(=O)C1)[C@H]2c1cccc(O)c1
• InChI: InChI=1S/C29H30N2O6/c1-16-26(29(35)37-20-10-11-30-25(34)15-20)27(17-6-5-7-19(32)12-17)28-22(31-16)13-18(14-23(28)33)21-8-3-4-9-24(21)36-2/h3-9,12,18,20,27,31-32H,10-11,13-15H2,1-2H3,(H,30,34)/t18-,20+,27-/m1/s1
• InChIKey: YSKJTNPVGINOCZ-ZNFWPTJWSA-N
• XLogP: 3.58
• TPSA: 113.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.57
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [(4S)-2-oxopiperidin-4-yl] (4S,7R)-4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 177361072) is [(4S)-2-oxopiperidin-4-yl] (4S,7R)-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 [(4S)-2-oxopiperidin-4-yl] (4S,7R)-4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The canonical SMILES for [(4S)-2-oxopiperidin-4-yl] (4S,7R)-4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)O[C@H]1CCNC(=O)C1)[C@H]2c1cccc(O)c1.

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

The InChIKey is YSKJTNPVGINOCZ-ZNFWPTJWSA-N. The full InChI is InChI=1S/C29H30N2O6/c1-16-26(29(35)37-20-10-11-30-25(34)15-20)27(17-6-5-7-19(32)12-17)28-22(31-16)13-18(14-23(28)33)21-8-3-4-9-24(21)36-2/h3-9,12,18,20,27,31-32H,10-11,13-15H2,1-2H3,(H,30,34)/t18-,20+,27-/m1/s1.

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

[(4S)-2-oxopiperidin-4-yl] (4S,7R)-4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 502.57 g/mol, XLogP of 3.58, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S)-2-oxopiperidin-4-yl] (4S,7R)-4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 177361072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).