ethyl (4S,7R)-4-(4-hydroxy-3-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C27H29NO6 — CID 1113043

About ethyl (4S,7R)-4-(4-hydroxy-3-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

ethyl (4S,7R)-4-(4-hydroxy-3-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 1113043) has the molecular formula C27H29NO6 and a molecular weight of 463.53 g/mol. Its IUPAC name is ethyl (4S,7R)-4-(4-hydroxy-3-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (4S,7R)-4-(4-hydroxy-3-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 1113043
• Molecular Formula: C27H29NO6
• Molecular Weight: 463.53 g/mol
• Exact Mass: 463.20
• IUPAC Name: ethyl (4S,7R)-4-(4-hydroxy-3-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(O)c(OC)c1
• InChI: InChI=1S/C27H29NO6/c1-5-34-27(31)24-15(2)28-20-12-18(16-6-9-19(32-3)10-7-16)13-22(30)26(20)25(24)17-8-11-21(29)23(14-17)33-4/h6-11,14,18,25,28-29H,5,12-13H2,1-4H3/t18-,25-/m1/s1
• InChIKey: OONNRBZHKYHTDL-IQGLISFBSA-N
• XLogP: 4.33
• TPSA: 94.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.53
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl (4S,7R)-4-(4-hydroxy-3-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 1113043) is ethyl (4S,7R)-4-(4-hydroxy-3-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

What is the SMILES notation for ethyl (4S,7R)-4-(4-hydroxy-3-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The canonical SMILES for ethyl (4S,7R)-4-(4-hydroxy-3-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(O)c(OC)c1.

What is the InChIKey of ethyl (4S,7R)-4-(4-hydroxy-3-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The InChIKey is OONNRBZHKYHTDL-IQGLISFBSA-N. The full InChI is InChI=1S/C27H29NO6/c1-5-34-27(31)24-15(2)28-20-12-18(16-6-9-19(32-3)10-7-16)13-22(30)26(20)25(24)17-8-11-21(29)23(14-17)33-4/h6-11,14,18,25,28-29H,5,12-13H2,1-4H3/t18-,25-/m1/s1.

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

ethyl (4S,7R)-4-(4-hydroxy-3-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 463.53 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4S,7R)-4-(4-hydroxy-3-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 1113043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).