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

C29H26N2O3 — CID 6968674

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

benzyl (4R,7S)-2-methyl-5-oxo-7-phenyl-4-pyridin-4-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (PubChem CID 6968674) has the molecular formula C29H26N2O3 and a molecular weight of 450.54 g/mol. Its IUPAC name is benzyl (4R,7S)-2-methyl-5-oxo-7-phenyl-4-pyridin-4-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: benzyl (4R,7S)-2-methyl-5-oxo-7-phenyl-4-pyridin-4-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
• PubChem CID: 6968674
• Molecular Formula: C29H26N2O3
• Molecular Weight: 450.54 g/mol
• Exact Mass: 450.19
• IUPAC Name: benzyl (4R,7S)-2-methyl-5-oxo-7-phenyl-4-pyridin-4-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
• SMILES: CC1=NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H](c2ccncc2)C1C(=O)OCc1ccccc1
• InChI: InChI=1S/C29H26N2O3/c1-19-26(29(33)34-18-20-8-4-2-5-9-20)27(22-12-14-30-15-13-22)28-24(31-19)16-23(17-25(28)32)21-10-6-3-7-11-21/h2-15,23,26-27H,16-18H2,1H3/t23-,26?,27-/m0/s1
• InChIKey: OUPWIHWWDAFIBS-BBDOPMDFSA-N
• XLogP: 5.40
• TPSA: 68.62 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.54
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of benzyl (4R,7S)-2-methyl-5-oxo-7-phenyl-4-pyridin-4-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (CID 6968674) is benzyl (4R,7S)-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 benzyl (4R,7S)-2-methyl-5-oxo-7-phenyl-4-pyridin-4-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?

The canonical SMILES for benzyl (4R,7S)-2-methyl-5-oxo-7-phenyl-4-pyridin-4-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is CC1=NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H](c2ccncc2)C1C(=O)OCc1ccccc1.

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

The InChIKey is OUPWIHWWDAFIBS-BBDOPMDFSA-N. The full InChI is InChI=1S/C29H26N2O3/c1-19-26(29(33)34-18-20-8-4-2-5-9-20)27(22-12-14-30-15-13-22)28-24(31-19)16-23(17-25(28)32)21-10-6-3-7-11-21/h2-15,23,26-27H,16-18H2,1H3/t23-,26?,27-/m0/s1.

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

benzyl (4R,7S)-2-methyl-5-oxo-7-phenyl-4-pyridin-4-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate has a molecular weight of 450.54 g/mol, XLogP of 5.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (4R,7S)-2-methyl-5-oxo-7-phenyl-4-pyridin-4-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is sourced from PubChem (CID 6968674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).