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

C26H27NO4 — CID 7090425

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

propyl (4R,7R)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (PubChem CID 7090425) has the molecular formula C26H27NO4 and a molecular weight of 417.51 g/mol. Its IUPAC name is propyl (4R,7R)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: propyl (4R,7R)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
• PubChem CID: 7090425
• Molecular Formula: C26H27NO4
• Molecular Weight: 417.51 g/mol
• Exact Mass: 417.19
• IUPAC Name: propyl (4R,7R)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
• SMILES: CCCOC(=O)C1C(C)=NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cccc(O)c1
• InChI: InChI=1S/C26H27NO4/c1-3-12-31-26(30)23-16(2)27-21-14-19(17-8-5-4-6-9-17)15-22(29)25(21)24(23)18-10-7-11-20(28)13-18/h4-11,13,19,23-24,28H,3,12,14-15H2,1-2H3/t19-,23?,24+/m1/s1
• InChIKey: MZTTUKPUTTXEKI-NUEBVZBTSA-N
• XLogP: 4.92
• TPSA: 75.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.51
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of propyl (4R,7R)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (CID 7090425) is propyl (4R,7R)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

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

The canonical SMILES for propyl (4R,7R)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is CCCOC(=O)C1C(C)=NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cccc(O)c1.

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

The InChIKey is MZTTUKPUTTXEKI-NUEBVZBTSA-N. The full InChI is InChI=1S/C26H27NO4/c1-3-12-31-26(30)23-16(2)27-21-14-19(17-8-5-4-6-9-17)15-22(29)25(21)24(23)18-10-7-11-20(28)13-18/h4-11,13,19,23-24,28H,3,12,14-15H2,1-2H3/t19-,23?,24+/m1/s1.

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

propyl (4R,7R)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate has a molecular weight of 417.51 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for propyl (4R,7R)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is sourced from PubChem (CID 7090425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).