6-(2-cyclopropylethynyl)-3-[1-[4-(1-cyclopropyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one

C29H34N2O4 — CID 90973270

About 6-(2-cyclopropylethynyl)-3-[1-[4-(1-cyclopropyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one

6-(2-cyclopropylethynyl)-3-[1-[4-(1-cyclopropyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one (PubChem CID 90973270) has the molecular formula C29H34N2O4 and a molecular weight of 474.60 g/mol. Its IUPAC name is 6-(2-cyclopropylethynyl)-3-[1-[4-(1-cyclopropyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one.

Molecular Properties

• Compound Name: 6-(2-cyclopropylethynyl)-3-[1-[4-(1-cyclopropyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one
• PubChem CID: 90973270
• Molecular Formula: C29H34N2O4
• Molecular Weight: 474.60 g/mol
• Exact Mass: 474.25
• IUPAC Name: 6-(2-cyclopropylethynyl)-3-[1-[4-(1-cyclopropyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one
• SMILES: CC(c1ccc(-c2ccn(C3CC3)c(=O)c2)cc1)N1CCC(C#CC2CC2)(CC(C)(C)O)OC1=O
• InChI: InChI=1S/C29H34N2O4/c1-20(22-6-8-23(9-7-22)24-13-16-31(25-10-11-25)26(32)18-24)30-17-15-29(35-27(30)33,19-28(2,3)34)14-12-21-4-5-21/h6-9,13,16,18,20-21,25,34H,4-5,10-11,15,17,19H2,1-3H3
• InChIKey: YIJRHPIVMNHQDW-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 71.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.60
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6-(2-cyclopropylethynyl)-3-[1-[4-(1-cyclopropyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one (CID 90973270) is 6-(2-cyclopropylethynyl)-3-[1-[4-(1-cyclopropyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one.

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

The canonical SMILES for 6-(2-cyclopropylethynyl)-3-[1-[4-(1-cyclopropyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one is CC(c1ccc(-c2ccn(C3CC3)c(=O)c2)cc1)N1CCC(C#CC2CC2)(CC(C)(C)O)OC1=O.

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

The InChIKey is YIJRHPIVMNHQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O4/c1-20(22-6-8-23(9-7-22)24-13-16-31(25-10-11-25)26(32)18-24)30-17-15-29(35-27(30)33,19-28(2,3)34)14-12-21-4-5-21/h6-9,13,16,18,20-21,25,34H,4-5,10-11,15,17,19H2,1-3H3.

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

6-(2-cyclopropylethynyl)-3-[1-[4-(1-cyclopropyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one has a molecular weight of 474.60 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-cyclopropylethynyl)-3-[1-[4-(1-cyclopropyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one is sourced from PubChem (CID 90973270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).