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

C29H34N2O4 — CID 59635683

IUPAC(6S)-3-[(1S)-1-[4-(1-ethyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one
SMILESCCn1ccc(-c2ccc([C@H](C)N3CC[C@](CC(C)(C)O)(c4ccccc4)OC3=O)cc2)cc1=O
InChIInChI=1S/C29H34N2O4/c1-5-30-17-15-24(19-26(30)32)23-13-11-22(12-14-23)21(2)31-18-16-29(35-27(31)33,20-28(3,4)34)25-9-7-6-8-10-25/h6-15,17,19,21,34H,5,16,18,20H2,1-4H3/t21-,29-/m0/s1
InChIKeyNHDUOZUJFFAZCM-LGGPFLRQSA-N
MW474.60 g/mol
LogP5.49
Rot. Bonds7

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

(6S)-3-[(1S)-1-[4-(1-ethyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one (PubChem CID 59635683) has the molecular formula C29H34N2O4 and a molecular weight of 474.60 g/mol. Its IUPAC name is (6S)-3-[(1S)-1-[4-(1-ethyl-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-ethyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one
PubChem CID59635683
Molecular FormulaC29H34N2O4
Molecular Weight474.60 g/mol
Exact Mass474.25
IUPAC Name(6S)-3-[(1S)-1-[4-(1-ethyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one
SMILESCCn1ccc(-c2ccc([C@H](C)N3CC[C@](CC(C)(C)O)(c4ccccc4)OC3=O)cc2)cc1=O
InChIInChI=1S/C29H34N2O4/c1-5-30-17-15-24(19-26(30)32)23-13-11-22(12-14-23)21(2)31-18-16-29(35-27(31)33,20-28(3,4)34)25-9-7-6-8-10-25/h6-15,17,19,21,34H,5,16,18,20H2,1-4H3/t21-,29-/m0/s1
InChIKeyNHDUOZUJFFAZCM-LGGPFLRQSA-N
XLogP5.49
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.60
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6S)-3-[(1S)-1-[4-(1-ethyl-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-ethyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one (CID 59635683) is (6S)-3-[(1S)-1-[4-(1-ethyl-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-ethyl-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-ethyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one is CCn1ccc(-c2ccc([C@H](C)N3CC[C@](CC(C)(C)O)(c4ccccc4)OC3=O)cc2)cc1=O.
What is the InChIKey of (6S)-3-[(1S)-1-[4-(1-ethyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one?
The InChIKey is NHDUOZUJFFAZCM-LGGPFLRQSA-N. The full InChI is InChI=1S/C29H34N2O4/c1-5-30-17-15-24(19-26(30)32)23-13-11-22(12-14-23)21(2)31-18-16-29(35-27(31)33,20-28(3,4)34)25-9-7-6-8-10-25/h6-15,17,19,21,34H,5,16,18,20H2,1-4H3/t21-,29-/m0/s1.
What are the key properties of (6S)-3-[(1S)-1-[4-(1-ethyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one?
(6S)-3-[(1S)-1-[4-(1-ethyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one has a molecular weight of 474.60 g/mol, XLogP of 5.49, 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-(1-ethyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one is sourced from PubChem (CID 59635683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).