(6S)-3-[(1S)-1-[4-[6-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)-3-pyridinyl]phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one

C32H37N3O5 — CID 70651847

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

(6S)-3-[(1S)-1-[4-[6-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)-3-pyridinyl]phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one (PubChem CID 70651847) has the molecular formula C32H37N3O5 and a molecular weight of 543.66 g/mol. Its IUPAC name is (6S)-3-[(1S)-1-[4-[6-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)-3-pyridinyl]phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one.

Molecular Properties

• Compound Name: (6S)-3-[(1S)-1-[4-[6-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)-3-pyridinyl]phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one
• PubChem CID: 70651847
• Molecular Formula: C32H37N3O5
• Molecular Weight: 543.66 g/mol
• Exact Mass: 543.27
• IUPAC Name: (6S)-3-[(1S)-1-[4-[6-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)-3-pyridinyl]phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one
• SMILES: C[C@@H](c1ccc(-c2ccc(C3(O)CCN(C)C3=O)nc2)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)OC1=O
• InChI: InChI=1S/C32H37N3O5/c1-22(35-19-16-31(40-29(35)37,21-30(2,3)38)26-8-6-5-7-9-26)23-10-12-24(13-11-23)25-14-15-27(33-20-25)32(39)17-18-34(4)28(32)36/h5-15,20,22,38-39H,16-19,21H2,1-4H3/t22-,31-,32?/m0/s1
• InChIKey: WSSLKFDVGURTSL-CEJPVUMZSA-N
• XLogP: 4.76
• TPSA: 103.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.66
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (6S)-3-[(1S)-1-[4-[6-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)-3-pyridinyl]phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one (CID 70651847) is (6S)-3-[(1S)-1-[4-[6-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)-3-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-[6-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)-3-pyridinyl]phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one?

The canonical SMILES for (6S)-3-[(1S)-1-[4-[6-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)-3-pyridinyl]phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one is C[C@@H](c1ccc(-c2ccc(C3(O)CCN(C)C3=O)nc2)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)OC1=O.

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

The InChIKey is WSSLKFDVGURTSL-CEJPVUMZSA-N. The full InChI is InChI=1S/C32H37N3O5/c1-22(35-19-16-31(40-29(35)37,21-30(2,3)38)26-8-6-5-7-9-26)23-10-12-24(13-11-23)25-14-15-27(33-20-25)32(39)17-18-34(4)28(32)36/h5-15,20,22,38-39H,16-19,21H2,1-4H3/t22-,31-,32?/m0/s1.

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

(6S)-3-[(1S)-1-[4-[6-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)-3-pyridinyl]phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one has a molecular weight of 543.66 g/mol, XLogP of 4.76, 7 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-[6-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)-3-pyridinyl]phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one is sourced from PubChem (CID 70651847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).