2,2-dimethyl-3-[2-oxo-3-[(1S)-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-6-yl]propanenitrile

C28H29N3O3 — CID 66600982

About 2,2-dimethyl-3-[2-oxo-3-[(1S)-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-6-yl]propanenitrile

2,2-dimethyl-3-[2-oxo-3-[(1S)-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-6-yl]propanenitrile (PubChem CID 66600982) has the molecular formula C28H29N3O3 and a molecular weight of 455.56 g/mol. Its IUPAC name is 2,2-dimethyl-3-[2-oxo-3-[(1S)-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-6-yl]propanenitrile.

Molecular Properties

• Compound Name: 2,2-dimethyl-3-[2-oxo-3-[(1S)-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-6-yl]propanenitrile
• PubChem CID: 66600982
• Molecular Formula: C28H29N3O3
• Molecular Weight: 455.56 g/mol
• Exact Mass: 455.22
• IUPAC Name: 2,2-dimethyl-3-[2-oxo-3-[(1S)-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-6-yl]propanenitrile
• SMILES: C[C@@H](c1ccc(-c2ccc(=O)[nH]c2)cc1)N1CCC(CC(C)(C)C#N)(c2ccccc2)OC1=O
• InChI: InChI=1S/C28H29N3O3/c1-20(21-9-11-22(12-10-21)23-13-14-25(32)30-17-23)31-16-15-28(34-26(31)33,18-27(2,3)19-29)24-7-5-4-6-8-24/h4-14,17,20H,15-16,18H2,1-3H3,(H,30,32)/t20-,28?/m0/s1
• InChIKey: KYWKGDBMUJBWCD-CQHAJPFMSA-N
• XLogP: 5.78
• TPSA: 86.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.56
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[2-oxo-3-[(1S)-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-6-yl]propanenitrile?

The IUPAC name of 2,2-dimethyl-3-[2-oxo-3-[(1S)-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-6-yl]propanenitrile (CID 66600982) is 2,2-dimethyl-3-[2-oxo-3-[(1S)-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-6-yl]propanenitrile.

What is the SMILES notation for 2,2-dimethyl-3-[2-oxo-3-[(1S)-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-6-yl]propanenitrile?

The canonical SMILES for 2,2-dimethyl-3-[2-oxo-3-[(1S)-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-6-yl]propanenitrile is C[C@@H](c1ccc(-c2ccc(=O)[nH]c2)cc1)N1CCC(CC(C)(C)C#N)(c2ccccc2)OC1=O.

What is the InChIKey of 2,2-dimethyl-3-[2-oxo-3-[(1S)-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-6-yl]propanenitrile?

The InChIKey is KYWKGDBMUJBWCD-CQHAJPFMSA-N. The full InChI is InChI=1S/C28H29N3O3/c1-20(21-9-11-22(12-10-21)23-13-14-25(32)30-17-23)31-16-15-28(34-26(31)33,18-27(2,3)19-29)24-7-5-4-6-8-24/h4-14,17,20H,15-16,18H2,1-3H3,(H,30,32)/t20-,28?/m0/s1.

What are the key properties of 2,2-dimethyl-3-[2-oxo-3-[(1S)-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-6-yl]propanenitrile?

2,2-dimethyl-3-[2-oxo-3-[(1S)-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-6-yl]propanenitrile has a molecular weight of 455.56 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethyl-3-[2-oxo-3-[(1S)-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-6-yl]propanenitrile is sourced from PubChem (CID 66600982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).