(6S)-3-[1-[4-(6-ethoxy-5-methyl-2,3-dihydropyridin-3-yl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one

C30H38N2O4 — CID 163618849

About (6S)-3-[1-[4-(6-ethoxy-5-methyl-2,3-dihydropyridin-3-yl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one

(6S)-3-[1-[4-(6-ethoxy-5-methyl-2,3-dihydropyridin-3-yl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one (PubChem CID 163618849) has the molecular formula C30H38N2O4 and a molecular weight of 490.64 g/mol. Its IUPAC name is (6S)-3-[1-[4-(6-ethoxy-5-methyl-2,3-dihydropyridin-3-yl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one.

Molecular Properties

• Compound Name: (6S)-3-[1-[4-(6-ethoxy-5-methyl-2,3-dihydropyridin-3-yl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one
• PubChem CID: 163618849
• Molecular Formula: C30H38N2O4
• Molecular Weight: 490.64 g/mol
• Exact Mass: 490.28
• IUPAC Name: (6S)-3-[1-[4-(6-ethoxy-5-methyl-2,3-dihydropyridin-3-yl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one
• SMILES: CCOC1=NCC(c2ccc(C(C)N3CC[C@](CC(C)(C)O)(c4ccccc4)OC3=O)cc2)C=C1C
• InChI: InChI=1S/C30H38N2O4/c1-6-35-27-21(2)18-25(19-31-27)24-14-12-23(13-15-24)22(3)32-17-16-30(36-28(32)33,20-29(4,5)34)26-10-8-7-9-11-26/h7-15,18,22,25,34H,6,16-17,19-20H2,1-5H3/t22?,25?,30-/m0/s1
• InChIKey: HMIYRRPGERMXDU-BYQFEBCPSA-N
• XLogP: 6.12
• TPSA: 71.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.64
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (6S)-3-[1-[4-(6-ethoxy-5-methyl-2,3-dihydropyridin-3-yl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one?

The IUPAC name of (6S)-3-[1-[4-(6-ethoxy-5-methyl-2,3-dihydropyridin-3-yl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one (CID 163618849) is (6S)-3-[1-[4-(6-ethoxy-5-methyl-2,3-dihydropyridin-3-yl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one.

What is the SMILES notation for (6S)-3-[1-[4-(6-ethoxy-5-methyl-2,3-dihydropyridin-3-yl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one?

The canonical SMILES for (6S)-3-[1-[4-(6-ethoxy-5-methyl-2,3-dihydropyridin-3-yl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one is CCOC1=NCC(c2ccc(C(C)N3CC[C@](CC(C)(C)O)(c4ccccc4)OC3=O)cc2)C=C1C.

What is the InChIKey of (6S)-3-[1-[4-(6-ethoxy-5-methyl-2,3-dihydropyridin-3-yl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one?

The InChIKey is HMIYRRPGERMXDU-BYQFEBCPSA-N. The full InChI is InChI=1S/C30H38N2O4/c1-6-35-27-21(2)18-25(19-31-27)24-14-12-23(13-15-24)22(3)32-17-16-30(36-28(32)33,20-29(4,5)34)26-10-8-7-9-11-26/h7-15,18,22,25,34H,6,16-17,19-20H2,1-5H3/t22?,25?,30-/m0/s1.

What are the key properties of (6S)-3-[1-[4-(6-ethoxy-5-methyl-2,3-dihydropyridin-3-yl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one?

(6S)-3-[1-[4-(6-ethoxy-5-methyl-2,3-dihydropyridin-3-yl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one has a molecular weight of 490.64 g/mol, XLogP of 6.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-3-[1-[4-(6-ethoxy-5-methyl-2,3-dihydropyridin-3-yl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one is sourced from PubChem (CID 163618849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).