1-(1-benzyl-5-methyl-3,6-dihydro-2H-pyridin-4-yl)ethanone;1-benzyl-5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3,6-dihydro-2H-pyridine-4-carboxylic acid

C47H51N3O5 — CID 159855412

About 1-(1-benzyl-5-methyl-3,6-dihydro-2H-pyridin-4-yl)ethanone;1-benzyl-5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3,6-dihydro-2H-pyridine-4-carboxylic acid

1-(1-benzyl-5-methyl-3,6-dihydro-2H-pyridin-4-yl)ethanone;1-benzyl-5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3,6-dihydro-2H-pyridine-4-carboxylic acid (PubChem CID 159855412) has the molecular formula C47H51N3O5 and a molecular weight of 737.94 g/mol. Its IUPAC name is 1-(1-benzyl-5-methyl-3,6-dihydro-2H-pyridin-4-yl)ethanone;1-benzyl-5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3,6-dihydro-2H-pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-(1-benzyl-5-methyl-3,6-dihydro-2H-pyridin-4-yl)ethanone;1-benzyl-5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3,6-dihydro-2H-pyridine-4-carboxylic acid
• PubChem CID: 159855412
• Molecular Formula: C47H51N3O5
• Molecular Weight: 737.94 g/mol
• Exact Mass: 737.38
• IUPAC Name: 1-(1-benzyl-5-methyl-3,6-dihydro-2H-pyridin-4-yl)ethanone;1-benzyl-5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3,6-dihydro-2H-pyridine-4-carboxylic acid
• SMILES: CC(=O)C1=C(C)CN(Cc2ccccc2)CC1.Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC2=C(C(=O)O)CCN(Cc3ccccc3)C2)cc1
• InChI: InChI=1S/C32H32N2O4.C15H19NO/c1-23-30(33-31(38-23)26-10-6-3-7-11-26)17-19-37-28-14-12-24(13-15-28)20-27-22-34(18-16-29(27)32(35)36)21-25-8-4-2-5-9-25;1-12-10-16(9-8-15(12)13(2)17)11-14-6-4-3-5-7-14/h2-15H,16-22H2,1H3,(H,35,36);3-7H,8-11H2,1-2H3
• InChIKey: NQLUIWFSLQWRNW-UHFFFAOYSA-N
• XLogP: 8.90
• TPSA: 96.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.94
LogP ≤ 5	8.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-5-methyl-3,6-dihydro-2H-pyridin-4-yl)ethanone;1-benzyl-5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3,6-dihydro-2H-pyridine-4-carboxylic acid?

The IUPAC name of 1-(1-benzyl-5-methyl-3,6-dihydro-2H-pyridin-4-yl)ethanone;1-benzyl-5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3,6-dihydro-2H-pyridine-4-carboxylic acid (CID 159855412) is 1-(1-benzyl-5-methyl-3,6-dihydro-2H-pyridin-4-yl)ethanone;1-benzyl-5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3,6-dihydro-2H-pyridine-4-carboxylic acid.

What is the SMILES notation for 1-(1-benzyl-5-methyl-3,6-dihydro-2H-pyridin-4-yl)ethanone;1-benzyl-5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3,6-dihydro-2H-pyridine-4-carboxylic acid?

The canonical SMILES for 1-(1-benzyl-5-methyl-3,6-dihydro-2H-pyridin-4-yl)ethanone;1-benzyl-5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3,6-dihydro-2H-pyridine-4-carboxylic acid is CC(=O)C1=C(C)CN(Cc2ccccc2)CC1.Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC2=C(C(=O)O)CCN(Cc3ccccc3)C2)cc1.

What is the InChIKey of 1-(1-benzyl-5-methyl-3,6-dihydro-2H-pyridin-4-yl)ethanone;1-benzyl-5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3,6-dihydro-2H-pyridine-4-carboxylic acid?

The InChIKey is NQLUIWFSLQWRNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N2O4.C15H19NO/c1-23-30(33-31(38-23)26-10-6-3-7-11-26)17-19-37-28-14-12-24(13-15-28)20-27-22-34(18-16-29(27)32(35)36)21-25-8-4-2-5-9-25;1-12-10-16(9-8-15(12)13(2)17)11-14-6-4-3-5-7-14/h2-15H,16-22H2,1H3,(H,35,36);3-7H,8-11H2,1-2H3.

What are the key properties of 1-(1-benzyl-5-methyl-3,6-dihydro-2H-pyridin-4-yl)ethanone;1-benzyl-5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3,6-dihydro-2H-pyridine-4-carboxylic acid?

1-(1-benzyl-5-methyl-3,6-dihydro-2H-pyridin-4-yl)ethanone;1-benzyl-5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3,6-dihydro-2H-pyridine-4-carboxylic acid has a molecular weight of 737.94 g/mol, XLogP of 8.90, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-benzyl-5-methyl-3,6-dihydro-2H-pyridin-4-yl)ethanone;1-benzyl-5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3,6-dihydro-2H-pyridine-4-carboxylic acid is sourced from PubChem (CID 159855412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).