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

C29H33NO4 — CID 51399187

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

propyl (4S,7R)-2-methyl-5-oxo-7-phenyl-4-(2-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 51399187) has the molecular formula C29H33NO4 and a molecular weight of 459.59 g/mol. Its IUPAC name is propyl (4S,7R)-2-methyl-5-oxo-7-phenyl-4-(2-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: propyl (4S,7R)-2-methyl-5-oxo-7-phenyl-4-(2-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 51399187
• Molecular Formula: C29H33NO4
• Molecular Weight: 459.59 g/mol
• Exact Mass: 459.24
• IUPAC Name: propyl (4S,7R)-2-methyl-5-oxo-7-phenyl-4-(2-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccccc1OCCC
• InChI: InChI=1S/C29H33NO4/c1-4-15-33-25-14-10-9-13-22(25)27-26(29(32)34-16-5-2)19(3)30-23-17-21(18-24(31)28(23)27)20-11-7-6-8-12-20/h6-14,21,27,30H,4-5,15-18H2,1-3H3/t21-,27-/m1/s1
• InChIKey: NSAXGXMHIDMEEE-JIPXPUAJSA-N
• XLogP: 5.79
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.59
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of propyl (4S,7R)-2-methyl-5-oxo-7-phenyl-4-(2-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 51399187) is propyl (4S,7R)-2-methyl-5-oxo-7-phenyl-4-(2-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

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

The canonical SMILES for propyl (4S,7R)-2-methyl-5-oxo-7-phenyl-4-(2-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccccc1OCCC.

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

The InChIKey is NSAXGXMHIDMEEE-JIPXPUAJSA-N. The full InChI is InChI=1S/C29H33NO4/c1-4-15-33-25-14-10-9-13-22(25)27-26(29(32)34-16-5-2)19(3)30-23-17-21(18-24(31)28(23)27)20-11-7-6-8-12-20/h6-14,21,27,30H,4-5,15-18H2,1-3H3/t21-,27-/m1/s1.

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

propyl (4S,7R)-2-methyl-5-oxo-7-phenyl-4-(2-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 459.59 g/mol, XLogP of 5.79, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for propyl (4S,7R)-2-methyl-5-oxo-7-phenyl-4-(2-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 51399187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).