2-phenylethyl (4R,7S)-7-(4-chlorophenyl)-4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

C33H33ClN2O3 — CID 7084116

About 2-phenylethyl (4R,7S)-7-(4-chlorophenyl)-4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

2-phenylethyl (4R,7S)-7-(4-chlorophenyl)-4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (PubChem CID 7084116) has the molecular formula C33H33ClN2O3 and a molecular weight of 541.09 g/mol. Its IUPAC name is 2-phenylethyl (4R,7S)-7-(4-chlorophenyl)-4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: 2-phenylethyl (4R,7S)-7-(4-chlorophenyl)-4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
• PubChem CID: 7084116
• Molecular Formula: C33H33ClN2O3
• Molecular Weight: 541.09 g/mol
• Exact Mass: 540.22
• IUPAC Name: 2-phenylethyl (4R,7S)-7-(4-chlorophenyl)-4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
• SMILES: CC1=NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H](c2ccc(N(C)C)cc2)C1C(=O)OCCc1ccccc1
• InChI: InChI=1S/C33H33ClN2O3/c1-21-30(33(38)39-18-17-22-7-5-4-6-8-22)31(24-11-15-27(16-12-24)36(2)3)32-28(35-21)19-25(20-29(32)37)23-9-13-26(34)14-10-23/h4-16,25,30-31H,17-20H2,1-3H3/t25-,30?,31-/m0/s1
• InChIKey: DBMYZMNDPSHZTP-BSAWBJFASA-N
• XLogP: 6.77
• TPSA: 58.97 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.09
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl (4R,7S)-7-(4-chlorophenyl)-4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?

The IUPAC name of 2-phenylethyl (4R,7S)-7-(4-chlorophenyl)-4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (CID 7084116) is 2-phenylethyl (4R,7S)-7-(4-chlorophenyl)-4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

What is the SMILES notation for 2-phenylethyl (4R,7S)-7-(4-chlorophenyl)-4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?

The canonical SMILES for 2-phenylethyl (4R,7S)-7-(4-chlorophenyl)-4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is CC1=NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H](c2ccc(N(C)C)cc2)C1C(=O)OCCc1ccccc1.

What is the InChIKey of 2-phenylethyl (4R,7S)-7-(4-chlorophenyl)-4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?

The InChIKey is DBMYZMNDPSHZTP-BSAWBJFASA-N. The full InChI is InChI=1S/C33H33ClN2O3/c1-21-30(33(38)39-18-17-22-7-5-4-6-8-22)31(24-11-15-27(16-12-24)36(2)3)32-28(35-21)19-25(20-29(32)37)23-9-13-26(34)14-10-23/h4-16,25,30-31H,17-20H2,1-3H3/t25-,30?,31-/m0/s1.

What are the key properties of 2-phenylethyl (4R,7S)-7-(4-chlorophenyl)-4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?

2-phenylethyl (4R,7S)-7-(4-chlorophenyl)-4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate has a molecular weight of 541.09 g/mol, XLogP of 6.77, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenylethyl (4R,7S)-7-(4-chlorophenyl)-4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is sourced from PubChem (CID 7084116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).