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

C30H34N2O3 — CID 122512626

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

(6S)-3-[(1S)-1-[4-(2-cyclopropyl-4-pyridinyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one (PubChem CID 122512626) has the molecular formula C30H34N2O3 and a molecular weight of 470.61 g/mol. Its IUPAC name is (6S)-3-[(1S)-1-[4-(2-cyclopropyl-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-(2-cyclopropyl-4-pyridinyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one
• PubChem CID: 122512626
• Molecular Formula: C30H34N2O3
• Molecular Weight: 470.61 g/mol
• Exact Mass: 470.26
• IUPAC Name: (6S)-3-[(1S)-1-[4-(2-cyclopropyl-4-pyridinyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one
• SMILES: C[C@@H](c1ccc(-c2ccnc(C3CC3)c2)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)OC1=O
• InChI: InChI=1S/C30H34N2O3/c1-21(22-9-11-23(12-10-22)25-15-17-31-27(19-25)24-13-14-24)32-18-16-30(35-28(32)33,20-29(2,3)34)26-7-5-4-6-8-26/h4-12,15,17,19,21,24,34H,13-14,16,18,20H2,1-3H3/t21-,30-/m0/s1
• InChIKey: WHMODBNVCIPKLB-JRPXNJEYSA-N
• XLogP: 6.59
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.61
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (6S)-3-[(1S)-1-[4-(2-cyclopropyl-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-(2-cyclopropyl-4-pyridinyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one (CID 122512626) is (6S)-3-[(1S)-1-[4-(2-cyclopropyl-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-(2-cyclopropyl-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-(2-cyclopropyl-4-pyridinyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one is C[C@@H](c1ccc(-c2ccnc(C3CC3)c2)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)OC1=O.

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

The InChIKey is WHMODBNVCIPKLB-JRPXNJEYSA-N. The full InChI is InChI=1S/C30H34N2O3/c1-21(22-9-11-23(12-10-22)25-15-17-31-27(19-25)24-13-14-24)32-18-16-30(35-28(32)33,20-29(2,3)34)26-7-5-4-6-8-26/h4-12,15,17,19,21,24,34H,13-14,16,18,20H2,1-3H3/t21-,30-/m0/s1.

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

(6S)-3-[(1S)-1-[4-(2-cyclopropyl-4-pyridinyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one has a molecular weight of 470.61 g/mol, XLogP of 6.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-3-[(1S)-1-[4-(2-cyclopropyl-4-pyridinyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one is sourced from PubChem (CID 122512626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).