2-methylpropyl (4S)-2-methyl-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

C28H31NO4 — CID 6968644

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

2-methylpropyl (4S)-2-methyl-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (PubChem CID 6968644) has the molecular formula C28H31NO4 and a molecular weight of 445.56 g/mol. Its IUPAC name is 2-methylpropyl (4S)-2-methyl-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl (4S)-2-methyl-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
• PubChem CID: 6968644
• Molecular Formula: C28H31NO4
• Molecular Weight: 445.56 g/mol
• Exact Mass: 445.23
• IUPAC Name: 2-methylpropyl (4S)-2-methyl-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
• SMILES: CC1=NC2=C(C(=O)CCC2)[C@H](c2ccc(OCc3ccccc3)cc2)C1C(=O)OCC(C)C
• InChI: InChI=1S/C28H31NO4/c1-18(2)16-33-28(31)25-19(3)29-23-10-7-11-24(30)27(23)26(25)21-12-14-22(15-13-21)32-17-20-8-5-4-6-9-20/h4-6,8-9,12-15,18,25-26H,7,10-11,16-17H2,1-3H3/t25?,26-/m1/s1
• InChIKey: NVLYMNRLBJCYFW-FXDYGKIASA-N
• XLogP: 5.65
• TPSA: 64.96 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.56
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-methylpropyl (4S)-2-methyl-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (CID 6968644) is 2-methylpropyl (4S)-2-methyl-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

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

The canonical SMILES for 2-methylpropyl (4S)-2-methyl-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is CC1=NC2=C(C(=O)CCC2)[C@H](c2ccc(OCc3ccccc3)cc2)C1C(=O)OCC(C)C.

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

The InChIKey is NVLYMNRLBJCYFW-FXDYGKIASA-N. The full InChI is InChI=1S/C28H31NO4/c1-18(2)16-33-28(31)25-19(3)29-23-10-7-11-24(30)27(23)26(25)21-12-14-22(15-13-21)32-17-20-8-5-4-6-9-20/h4-6,8-9,12-15,18,25-26H,7,10-11,16-17H2,1-3H3/t25?,26-/m1/s1.

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

2-methylpropyl (4S)-2-methyl-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate has a molecular weight of 445.56 g/mol, XLogP of 5.65, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl (4S)-2-methyl-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is sourced from PubChem (CID 6968644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).