ethyl (4S)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

C26H27NO4 — CID 6960661

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

ethyl (4S)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (PubChem CID 6960661) has the molecular formula C26H27NO4 and a molecular weight of 417.51 g/mol. Its IUPAC name is ethyl (4S)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (4S)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
• PubChem CID: 6960661
• Molecular Formula: C26H27NO4
• Molecular Weight: 417.51 g/mol
• Exact Mass: 417.19
• IUPAC Name: ethyl (4S)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
• SMILES: CCOC(=O)C1C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1OCc1ccccc1
• InChI: InChI=1S/C26H27NO4/c1-3-30-26(29)23-17(2)27-20-13-9-14-21(28)25(20)24(23)19-12-7-8-15-22(19)31-16-18-10-5-4-6-11-18/h4-8,10-12,15,23-24H,3,9,13-14,16H2,1-2H3/t23?,24-/m1/s1
• InChIKey: SYQIEBWCCOOYBP-XMMISQBUSA-N
• XLogP: 5.01
• TPSA: 64.96 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.51
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of ethyl (4S)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (CID 6960661) is ethyl (4S)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

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

The canonical SMILES for ethyl (4S)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is CCOC(=O)C1C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1OCc1ccccc1.

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

The InChIKey is SYQIEBWCCOOYBP-XMMISQBUSA-N. The full InChI is InChI=1S/C26H27NO4/c1-3-30-26(29)23-17(2)27-20-13-9-14-21(28)25(20)24(23)19-12-7-8-15-22(19)31-16-18-10-5-4-6-11-18/h4-8,10-12,15,23-24H,3,9,13-14,16H2,1-2H3/t23?,24-/m1/s1.

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

ethyl (4S)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate has a molecular weight of 417.51 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4S)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is sourced from PubChem (CID 6960661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).