2-methylpropyl (4R,7S)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

C28H31NO5 — CID 6968132

About 2-methylpropyl (4R,7S)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

2-methylpropyl (4R,7S)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (PubChem CID 6968132) has the molecular formula C28H31NO5 and a molecular weight of 461.56 g/mol. Its IUPAC name is 2-methylpropyl (4R,7S)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl (4R,7S)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
• PubChem CID: 6968132
• Molecular Formula: C28H31NO5
• Molecular Weight: 461.56 g/mol
• Exact Mass: 461.22
• IUPAC Name: 2-methylpropyl (4R,7S)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
• SMILES: COc1cc([C@@H]2C3=C(C[C@H](c4ccccc4)CC3=O)N=C(C)C2C(=O)OCC(C)C)ccc1O
• InChI: InChI=1S/C28H31NO5/c1-16(2)15-34-28(32)25-17(3)29-21-12-20(18-8-6-5-7-9-18)13-23(31)27(21)26(25)19-10-11-22(30)24(14-19)33-4/h5-11,14,16,20,25-26,30H,12-13,15H2,1-4H3/t20-,25?,26-/m0/s1
• InChIKey: TVCIRXODDHFFDA-NSVYTFCXSA-N
• XLogP: 5.18
• TPSA: 85.19 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	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-methylpropyl (4R,7S)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (CID 6968132) is 2-methylpropyl (4R,7S)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

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

The canonical SMILES for 2-methylpropyl (4R,7S)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is COc1cc([C@@H]2C3=C(C[C@H](c4ccccc4)CC3=O)N=C(C)C2C(=O)OCC(C)C)ccc1O.

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

The InChIKey is TVCIRXODDHFFDA-NSVYTFCXSA-N. The full InChI is InChI=1S/C28H31NO5/c1-16(2)15-34-28(32)25-17(3)29-21-12-20(18-8-6-5-7-9-18)13-23(31)27(21)26(25)19-10-11-22(30)24(14-19)33-4/h5-11,14,16,20,25-26,30H,12-13,15H2,1-4H3/t20-,25?,26-/m0/s1.

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

2-methylpropyl (4R,7S)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate has a molecular weight of 461.56 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl (4R,7S)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is sourced from PubChem (CID 6968132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).