methyl (4S,7S)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(2-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C27H28ClNO4 — CID 51399302

About methyl (4S,7S)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(2-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

methyl (4S,7S)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(2-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 51399302) has the molecular formula C27H28ClNO4 and a molecular weight of 465.98 g/mol. Its IUPAC name is methyl (4S,7S)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(2-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: methyl (4S,7S)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(2-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 51399302
• Molecular Formula: C27H28ClNO4
• Molecular Weight: 465.98 g/mol
• Exact Mass: 465.17
• IUPAC Name: methyl (4S,7S)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(2-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: CCCOc1ccccc1[C@@H]1C(C(=O)OC)=C(C)NC2=C1C(=O)C[C@@H](c1ccc(Cl)cc1)C2
• InChI: InChI=1S/C27H28ClNO4/c1-4-13-33-23-8-6-5-7-20(23)25-24(27(31)32-3)16(2)29-21-14-18(15-22(30)26(21)25)17-9-11-19(28)12-10-17/h5-12,18,25,29H,4,13-15H2,1-3H3/t18-,25+/m0/s1
• InChIKey: IKEDDKWGVRGGLI-AVRWGWEMSA-N
• XLogP: 5.66
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.98
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of methyl (4S,7S)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(2-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 51399302) is methyl (4S,7S)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(2-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

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

The canonical SMILES for methyl (4S,7S)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(2-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CCCOc1ccccc1[C@@H]1C(C(=O)OC)=C(C)NC2=C1C(=O)C[C@@H](c1ccc(Cl)cc1)C2.

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

The InChIKey is IKEDDKWGVRGGLI-AVRWGWEMSA-N. The full InChI is InChI=1S/C27H28ClNO4/c1-4-13-33-23-8-6-5-7-20(23)25-24(27(31)32-3)16(2)29-21-14-18(15-22(30)26(21)25)17-9-11-19(28)12-10-17/h5-12,18,25,29H,4,13-15H2,1-3H3/t18-,25+/m0/s1.

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

methyl (4S,7S)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(2-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 465.98 g/mol, XLogP of 5.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4S,7S)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(2-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 51399302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).