ethyl (4S,7R)-2-methyl-5-oxo-7-phenyl-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

C28H31NO4 — CID 6960005

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

ethyl (4S,7R)-2-methyl-5-oxo-7-phenyl-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (PubChem CID 6960005) has the molecular formula C28H31NO4 and a molecular weight of 445.56 g/mol. Its IUPAC name is ethyl (4S,7R)-2-methyl-5-oxo-7-phenyl-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (4S,7R)-2-methyl-5-oxo-7-phenyl-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
• PubChem CID: 6960005
• Molecular Formula: C28H31NO4
• Molecular Weight: 445.56 g/mol
• Exact Mass: 445.23
• IUPAC Name: ethyl (4S,7R)-2-methyl-5-oxo-7-phenyl-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
• SMILES: CCOC(=O)C1C(C)=NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccccc1OC(C)C
• InChI: InChI=1S/C28H31NO4/c1-5-32-28(31)25-18(4)29-22-15-20(19-11-7-6-8-12-19)16-23(30)27(22)26(25)21-13-9-10-14-24(21)33-17(2)3/h6-14,17,20,25-26H,5,15-16H2,1-4H3/t20-,25?,26-/m1/s1
• InChIKey: DBSWKUCURKXANF-KQRKPQIOSA-N
• XLogP: 5.61
• TPSA: 64.96 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.56
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of ethyl (4S,7R)-2-methyl-5-oxo-7-phenyl-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (CID 6960005) is ethyl (4S,7R)-2-methyl-5-oxo-7-phenyl-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

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

The canonical SMILES for ethyl (4S,7R)-2-methyl-5-oxo-7-phenyl-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is CCOC(=O)C1C(C)=NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccccc1OC(C)C.

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

The InChIKey is DBSWKUCURKXANF-KQRKPQIOSA-N. The full InChI is InChI=1S/C28H31NO4/c1-5-32-28(31)25-18(4)29-22-15-20(19-11-7-6-8-12-19)16-23(30)27(22)26(25)21-13-9-10-14-24(21)33-17(2)3/h6-14,17,20,25-26H,5,15-16H2,1-4H3/t20-,25?,26-/m1/s1.

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

ethyl (4S,7R)-2-methyl-5-oxo-7-phenyl-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate has a molecular weight of 445.56 g/mol, XLogP of 5.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4S,7R)-2-methyl-5-oxo-7-phenyl-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is sourced from PubChem (CID 6960005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).