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

C32H40N2O5 — CID 59635746

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

(6S)-3-[(1S)-1-[4-[1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-4-pyridinyl]phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one (PubChem CID 59635746) has the molecular formula C32H40N2O5 and a molecular weight of 532.68 g/mol. Its IUPAC name is (6S)-3-[(1S)-1-[4-[1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-4-pyridinyl]phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one.

Molecular Properties

• Compound Name: (6S)-3-[(1S)-1-[4-[1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-4-pyridinyl]phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one
• PubChem CID: 59635746
• Molecular Formula: C32H40N2O5
• Molecular Weight: 532.68 g/mol
• Exact Mass: 532.29
• IUPAC Name: (6S)-3-[(1S)-1-[4-[1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-4-pyridinyl]phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one
• SMILES: C[C@@H](c1ccc(-c2ccn(CC(C)(C)CO)c(=O)c2)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)OC1=O
• InChI: InChI=1S/C32H40N2O5/c1-23(34-18-16-32(39-29(34)37,20-31(4,5)38)27-9-7-6-8-10-27)24-11-13-25(14-12-24)26-15-17-33(28(36)19-26)21-30(2,3)22-35/h6-15,17,19,23,35,38H,16,18,20-22H2,1-5H3/t23-,32-/m0/s1
• InChIKey: MZEMAANYQHVSOL-UDNBHOFDSA-N
• XLogP: 5.49
• TPSA: 92.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.68
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (6S)-3-[(1S)-1-[4-[1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-4-pyridinyl]phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one (CID 59635746) is (6S)-3-[(1S)-1-[4-[1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-4-pyridinyl]phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one.

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

The canonical SMILES for (6S)-3-[(1S)-1-[4-[1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-4-pyridinyl]phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one is C[C@@H](c1ccc(-c2ccn(CC(C)(C)CO)c(=O)c2)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)OC1=O.

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

The InChIKey is MZEMAANYQHVSOL-UDNBHOFDSA-N. The full InChI is InChI=1S/C32H40N2O5/c1-23(34-18-16-32(39-29(34)37,20-31(4,5)38)27-9-7-6-8-10-27)24-11-13-25(14-12-24)26-15-17-33(28(36)19-26)21-30(2,3)22-35/h6-15,17,19,23,35,38H,16,18,20-22H2,1-5H3/t23-,32-/m0/s1.

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

(6S)-3-[(1S)-1-[4-[1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-4-pyridinyl]phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one has a molecular weight of 532.68 g/mol, XLogP of 5.49, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-3-[(1S)-1-[4-[1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-4-pyridinyl]phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one is sourced from PubChem (CID 59635746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).