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

C33H39N3O4 — CID 70652132

About (6S)-3-[(1S)-1-[4-[6-(1,3-dimethyl-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-(1,3-dimethyl-2-oxopyrrolidin-3-yl)-3-pyridinyl]phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one (PubChem CID 70652132) has the molecular formula C33H39N3O4 and a molecular weight of 541.69 g/mol. Its IUPAC name is (6S)-3-[(1S)-1-[4-[6-(1,3-dimethyl-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-(1,3-dimethyl-2-oxopyrrolidin-3-yl)-3-pyridinyl]phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one
• PubChem CID: 70652132
• Molecular Formula: C33H39N3O4
• Molecular Weight: 541.69 g/mol
• Exact Mass: 541.29
• IUPAC Name: (6S)-3-[(1S)-1-[4-[6-(1,3-dimethyl-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(C)CCN(C)C3=O)nc2)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)OC1=O
• InChI: InChI=1S/C33H39N3O4/c1-23(36-20-18-33(40-30(36)38,22-31(2,3)39)27-9-7-6-8-10-27)24-11-13-25(14-12-24)26-15-16-28(34-21-26)32(4)17-19-35(5)29(32)37/h6-16,21,23,39H,17-20,22H2,1-5H3/t23-,32?,33-/m0/s1
• InChIKey: UGQKTMIMAGJTLU-VLKJQPSMSA-N
• XLogP: 5.83
• TPSA: 82.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.69
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (6S)-3-[(1S)-1-[4-[6-(1,3-dimethyl-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-(1,3-dimethyl-2-oxopyrrolidin-3-yl)-3-pyridinyl]phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one (CID 70652132) is (6S)-3-[(1S)-1-[4-[6-(1,3-dimethyl-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-(1,3-dimethyl-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-(1,3-dimethyl-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(C)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-(1,3-dimethyl-2-oxopyrrolidin-3-yl)-3-pyridinyl]phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one?

The InChIKey is UGQKTMIMAGJTLU-VLKJQPSMSA-N. The full InChI is InChI=1S/C33H39N3O4/c1-23(36-20-18-33(40-30(36)38,22-31(2,3)39)27-9-7-6-8-10-27)24-11-13-25(14-12-24)26-15-16-28(34-21-26)32(4)17-19-35(5)29(32)37/h6-16,21,23,39H,17-20,22H2,1-5H3/t23-,32?,33-/m0/s1.

What are the key properties of (6S)-3-[(1S)-1-[4-[6-(1,3-dimethyl-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-(1,3-dimethyl-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 541.69 g/mol, XLogP of 5.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-3-[(1S)-1-[4-[6-(1,3-dimethyl-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 70652132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).