3-[1-[4-(1-cyclopropyl-6-oxopyridazin-3-yl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one

C29H33N3O4 — CID 74818201

About 3-[1-[4-(1-cyclopropyl-6-oxopyridazin-3-yl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one

3-[1-[4-(1-cyclopropyl-6-oxopyridazin-3-yl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one (PubChem CID 74818201) has the molecular formula C29H33N3O4 and a molecular weight of 487.60 g/mol. Its IUPAC name is 3-[1-[4-(1-cyclopropyl-6-oxopyridazin-3-yl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one.

Molecular Properties

• Compound Name: 3-[1-[4-(1-cyclopropyl-6-oxopyridazin-3-yl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one
• PubChem CID: 74818201
• Molecular Formula: C29H33N3O4
• Molecular Weight: 487.60 g/mol
• Exact Mass: 487.25
• IUPAC Name: 3-[1-[4-(1-cyclopropyl-6-oxopyridazin-3-yl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one
• SMILES: CC(c1ccc(-c2ccc(=O)n(C3CC3)n2)cc1)N1CCC(CC(C)(C)O)(c2ccccc2)OC1=O
• InChI: InChI=1S/C29H33N3O4/c1-20(21-9-11-22(12-10-21)25-15-16-26(33)32(30-25)24-13-14-24)31-18-17-29(36-27(31)34,19-28(2,3)35)23-7-5-4-6-8-23/h4-12,15-16,20,24,35H,13-14,17-19H2,1-3H3
• InChIKey: GDEYVKYYDNYXSM-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 84.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.60
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(1-cyclopropyl-6-oxopyridazin-3-yl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one?

The IUPAC name of 3-[1-[4-(1-cyclopropyl-6-oxopyridazin-3-yl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one (CID 74818201) is 3-[1-[4-(1-cyclopropyl-6-oxopyridazin-3-yl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one.

What is the SMILES notation for 3-[1-[4-(1-cyclopropyl-6-oxopyridazin-3-yl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one?

The canonical SMILES for 3-[1-[4-(1-cyclopropyl-6-oxopyridazin-3-yl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one is CC(c1ccc(-c2ccc(=O)n(C3CC3)n2)cc1)N1CCC(CC(C)(C)O)(c2ccccc2)OC1=O.

What is the InChIKey of 3-[1-[4-(1-cyclopropyl-6-oxopyridazin-3-yl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one?

The InChIKey is GDEYVKYYDNYXSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O4/c1-20(21-9-11-22(12-10-21)25-15-16-26(33)32(30-25)24-13-14-24)31-18-17-29(36-27(31)34,19-28(2,3)35)23-7-5-4-6-8-23/h4-12,15-16,20,24,35H,13-14,17-19H2,1-3H3.

What are the key properties of 3-[1-[4-(1-cyclopropyl-6-oxopyridazin-3-yl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one?

3-[1-[4-(1-cyclopropyl-6-oxopyridazin-3-yl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one has a molecular weight of 487.60 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[4-(1-cyclopropyl-6-oxopyridazin-3-yl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one is sourced from PubChem (CID 74818201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).