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

C28H31NO5 — CID 1117579

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

propan-2-yl (4S,7R)-4-(2,5-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 1117579) has the molecular formula C28H31NO5 and a molecular weight of 461.56 g/mol. Its IUPAC name is propan-2-yl (4S,7R)-4-(2,5-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (4S,7R)-4-(2,5-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 1117579
• Molecular Formula: C28H31NO5
• Molecular Weight: 461.56 g/mol
• Exact Mass: 461.22
• IUPAC Name: propan-2-yl (4S,7R)-4-(2,5-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: COc1ccc(OC)c([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)c1
• InChI: InChI=1S/C28H31NO5/c1-16(2)34-28(31)25-17(3)29-22-13-19(18-9-7-6-8-10-18)14-23(30)27(22)26(25)21-15-20(32-4)11-12-24(21)33-5/h6-12,15-16,19,26,29H,13-14H2,1-5H3/t19-,26-/m1/s1
• InChIKey: BDIRTTXPYYSWFV-NIYFSFCBSA-N
• XLogP: 5.02
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.56
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of propan-2-yl (4S,7R)-4-(2,5-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 1117579) is propan-2-yl (4S,7R)-4-(2,5-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

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

The canonical SMILES for propan-2-yl (4S,7R)-4-(2,5-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is COc1ccc(OC)c([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)c1.

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

The InChIKey is BDIRTTXPYYSWFV-NIYFSFCBSA-N. The full InChI is InChI=1S/C28H31NO5/c1-16(2)34-28(31)25-17(3)29-22-13-19(18-9-7-6-8-10-18)14-23(30)27(22)26(25)21-15-20(32-4)11-12-24(21)33-5/h6-12,15-16,19,26,29H,13-14H2,1-5H3/t19-,26-/m1/s1.

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

propan-2-yl (4S,7R)-4-(2,5-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 461.56 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (4S,7R)-4-(2,5-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 1117579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).