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

C26H28N2O3 — CID 7388252

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

[(2S)-butan-2-yl] (4S,7R)-2-methyl-5-oxo-7-phenyl-4-pyridin-4-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (PubChem CID 7388252) has the molecular formula C26H28N2O3 and a molecular weight of 416.52 g/mol. Its IUPAC name is [(2S)-butan-2-yl] (4S,7R)-2-methyl-5-oxo-7-phenyl-4-pyridin-4-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: [(2S)-butan-2-yl] (4S,7R)-2-methyl-5-oxo-7-phenyl-4-pyridin-4-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
• PubChem CID: 7388252
• Molecular Formula: C26H28N2O3
• Molecular Weight: 416.52 g/mol
• Exact Mass: 416.21
• IUPAC Name: [(2S)-butan-2-yl] (4S,7R)-2-methyl-5-oxo-7-phenyl-4-pyridin-4-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
• SMILES: CC[C@H](C)OC(=O)C1C(C)=NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccncc1
• InChI: InChI=1S/C26H28N2O3/c1-4-16(2)31-26(30)23-17(3)28-21-14-20(18-8-6-5-7-9-18)15-22(29)25(21)24(23)19-10-12-27-13-11-19/h5-13,16,20,23-24H,4,14-15H2,1-3H3/t16-,20+,23?,24+/m0/s1
• InChIKey: AAEVYECKVCGJJB-KZHMBLIKSA-N
• XLogP: 5.00
• TPSA: 68.62 Ų
• 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	5.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [(2S)-butan-2-yl] (4S,7R)-2-methyl-5-oxo-7-phenyl-4-pyridin-4-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (CID 7388252) is [(2S)-butan-2-yl] (4S,7R)-2-methyl-5-oxo-7-phenyl-4-pyridin-4-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

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

The canonical SMILES for [(2S)-butan-2-yl] (4S,7R)-2-methyl-5-oxo-7-phenyl-4-pyridin-4-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is CC[C@H](C)OC(=O)C1C(C)=NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccncc1.

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

The InChIKey is AAEVYECKVCGJJB-KZHMBLIKSA-N. The full InChI is InChI=1S/C26H28N2O3/c1-4-16(2)31-26(30)23-17(3)28-21-14-20(18-8-6-5-7-9-18)15-22(29)25(21)24(23)19-10-12-27-13-11-19/h5-13,16,20,23-24H,4,14-15H2,1-3H3/t16-,20+,23?,24+/m0/s1.

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

[(2S)-butan-2-yl] (4S,7R)-2-methyl-5-oxo-7-phenyl-4-pyridin-4-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate has a molecular weight of 416.52 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-butan-2-yl] (4S,7R)-2-methyl-5-oxo-7-phenyl-4-pyridin-4-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is sourced from PubChem (CID 7388252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).