[(2R)-butan-2-yl] (4R,7S)-2-methyl-5-oxo-7-phenyl-4-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C26H28N2O3 — CID 1359646

About [(2R)-butan-2-yl] (4R,7S)-2-methyl-5-oxo-7-phenyl-4-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

[(2R)-butan-2-yl] (4R,7S)-2-methyl-5-oxo-7-phenyl-4-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 1359646) has the molecular formula C26H28N2O3 and a molecular weight of 416.52 g/mol. Its IUPAC name is [(2R)-butan-2-yl] (4R,7S)-2-methyl-5-oxo-7-phenyl-4-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: [(2R)-butan-2-yl] (4R,7S)-2-methyl-5-oxo-7-phenyl-4-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 1359646
• Molecular Formula: C26H28N2O3
• Molecular Weight: 416.52 g/mol
• Exact Mass: 416.21
• IUPAC Name: [(2R)-butan-2-yl] (4R,7S)-2-methyl-5-oxo-7-phenyl-4-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccccn1
• InChI: InChI=1S/C26H28N2O3/c1-4-16(2)31-26(30)23-17(3)28-21-14-19(18-10-6-5-7-11-18)15-22(29)24(21)25(23)20-12-8-9-13-27-20/h5-13,16,19,25,28H,4,14-15H2,1-3H3/t16-,19+,25+/m1/s1
• InChIKey: QPRAFVQWBZLDOX-GSQWSPMESA-N
• XLogP: 4.78
• TPSA: 68.29 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	416.52
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [(2R)-butan-2-yl] (4R,7S)-2-methyl-5-oxo-7-phenyl-4-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 1359646) is [(2R)-butan-2-yl] (4R,7S)-2-methyl-5-oxo-7-phenyl-4-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

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

The canonical SMILES for [(2R)-butan-2-yl] (4R,7S)-2-methyl-5-oxo-7-phenyl-4-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccccn1.

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

The InChIKey is QPRAFVQWBZLDOX-GSQWSPMESA-N. The full InChI is InChI=1S/C26H28N2O3/c1-4-16(2)31-26(30)23-17(3)28-21-14-19(18-10-6-5-7-11-18)15-22(29)24(21)25(23)20-12-8-9-13-27-20/h5-13,16,19,25,28H,4,14-15H2,1-3H3/t16-,19+,25+/m1/s1.

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

[(2R)-butan-2-yl] (4R,7S)-2-methyl-5-oxo-7-phenyl-4-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 416.52 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-butan-2-yl] (4R,7S)-2-methyl-5-oxo-7-phenyl-4-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 1359646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).