6-[4-[1-[6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]pyridazine-3-carboxylic acid

C27H29N3O5 — CID 67446432

About 6-[4-[1-[6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]pyridazine-3-carboxylic acid

6-[4-[1-[6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]pyridazine-3-carboxylic acid (PubChem CID 67446432) has the molecular formula C27H29N3O5 and a molecular weight of 475.55 g/mol. Its IUPAC name is 6-[4-[1-[6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]pyridazine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[4-[1-[6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]pyridazine-3-carboxylic acid
• PubChem CID: 67446432
• Molecular Formula: C27H29N3O5
• Molecular Weight: 475.55 g/mol
• Exact Mass: 475.21
• IUPAC Name: 6-[4-[1-[6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]pyridazine-3-carboxylic acid
• SMILES: CC(c1ccc(-c2ccc(C(=O)O)nn2)cc1)N1CCC(CC(C)(C)O)(c2ccccc2)OC1=O
• InChI: InChI=1S/C27H29N3O5/c1-18(19-9-11-20(12-10-19)22-13-14-23(24(31)32)29-28-22)30-16-15-27(35-25(30)33,17-26(2,3)34)21-7-5-4-6-8-21/h4-14,18,34H,15-17H2,1-3H3,(H,31,32)
• InChIKey: NQTJRQWRNYCNNG-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 112.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.55
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[4-[1-[6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]pyridazine-3-carboxylic acid?

The IUPAC name of 6-[4-[1-[6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]pyridazine-3-carboxylic acid (CID 67446432) is 6-[4-[1-[6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]pyridazine-3-carboxylic acid.

What is the SMILES notation for 6-[4-[1-[6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]pyridazine-3-carboxylic acid?

The canonical SMILES for 6-[4-[1-[6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]pyridazine-3-carboxylic acid is CC(c1ccc(-c2ccc(C(=O)O)nn2)cc1)N1CCC(CC(C)(C)O)(c2ccccc2)OC1=O.

What is the InChIKey of 6-[4-[1-[6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]pyridazine-3-carboxylic acid?

The InChIKey is NQTJRQWRNYCNNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O5/c1-18(19-9-11-20(12-10-19)22-13-14-23(24(31)32)29-28-22)30-16-15-27(35-25(30)33,17-26(2,3)34)21-7-5-4-6-8-21/h4-14,18,34H,15-17H2,1-3H3,(H,31,32).

What are the key properties of 6-[4-[1-[6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]pyridazine-3-carboxylic acid?

6-[4-[1-[6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]pyridazine-3-carboxylic acid has a molecular weight of 475.55 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[1-[6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]pyridazine-3-carboxylic acid is sourced from PubChem (CID 67446432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).