(6S)-6-(2-hydroxy-2-methylpropyl)-3-[3-[4-(5-methyl-6-oxo-1H-pyridin-3-yl)phenyl]propyl]-6-phenyl-1,3-oxazinan-2-one

C29H34N2O4 — CID 68726464

IUPAC(6S)-6-(2-hydroxy-2-methylpropyl)-3-[3-[4-(5-methyl-6-oxo-1H-pyridin-3-yl)phenyl]propyl]-6-phenyl-1,3-oxazinan-2-one
SMILESCc1cc(-c2ccc(CCCN3CC[C@](CC(C)(C)O)(c4ccccc4)OC3=O)cc2)c[nH]c1=O
InChIInChI=1S/C29H34N2O4/c1-21-18-24(19-30-26(21)32)23-13-11-22(12-14-23)8-7-16-31-17-15-29(35-27(31)33,20-28(2,3)34)25-9-5-4-6-10-25/h4-6,9-14,18-19,34H,7-8,15-17,20H2,1-3H3,(H,30,32)/t29-/m0/s1
InChIKeyMJSPCWRHVXCHOF-LJAQVGFWSA-N
MW474.60 g/mol
LogP5.18
Rot. Bonds8

About (6S)-6-(2-hydroxy-2-methylpropyl)-3-[3-[4-(5-methyl-6-oxo-1H-pyridin-3-yl)phenyl]propyl]-6-phenyl-1,3-oxazinan-2-one

(6S)-6-(2-hydroxy-2-methylpropyl)-3-[3-[4-(5-methyl-6-oxo-1H-pyridin-3-yl)phenyl]propyl]-6-phenyl-1,3-oxazinan-2-one (PubChem CID 68726464) has the molecular formula C29H34N2O4 and a molecular weight of 474.60 g/mol. Its IUPAC name is (6S)-6-(2-hydroxy-2-methylpropyl)-3-[3-[4-(5-methyl-6-oxo-1H-pyridin-3-yl)phenyl]propyl]-6-phenyl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(6S)-6-(2-hydroxy-2-methylpropyl)-3-[3-[4-(5-methyl-6-oxo-1H-pyridin-3-yl)phenyl]propyl]-6-phenyl-1,3-oxazinan-2-one
PubChem CID68726464
Molecular FormulaC29H34N2O4
Molecular Weight474.60 g/mol
Exact Mass474.25
IUPAC Name(6S)-6-(2-hydroxy-2-methylpropyl)-3-[3-[4-(5-methyl-6-oxo-1H-pyridin-3-yl)phenyl]propyl]-6-phenyl-1,3-oxazinan-2-one
SMILESCc1cc(-c2ccc(CCCN3CC[C@](CC(C)(C)O)(c4ccccc4)OC3=O)cc2)c[nH]c1=O
InChIInChI=1S/C29H34N2O4/c1-21-18-24(19-30-26(21)32)23-13-11-22(12-14-23)8-7-16-31-17-15-29(35-27(31)33,20-28(2,3)34)25-9-5-4-6-10-25/h4-6,9-14,18-19,34H,7-8,15-17,20H2,1-3H3,(H,30,32)/t29-/m0/s1
InChIKeyMJSPCWRHVXCHOF-LJAQVGFWSA-N
XLogP5.18
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.60
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-(2-hydroxy-2-methylpropyl)-3-[3-[4-(5-methyl-6-oxo-1H-pyridin-3-yl)phenyl]propyl]-6-phenyl-1,3-oxazinan-2-one?
The IUPAC name of (6S)-6-(2-hydroxy-2-methylpropyl)-3-[3-[4-(5-methyl-6-oxo-1H-pyridin-3-yl)phenyl]propyl]-6-phenyl-1,3-oxazinan-2-one (CID 68726464) is (6S)-6-(2-hydroxy-2-methylpropyl)-3-[3-[4-(5-methyl-6-oxo-1H-pyridin-3-yl)phenyl]propyl]-6-phenyl-1,3-oxazinan-2-one.
What is the SMILES notation for (6S)-6-(2-hydroxy-2-methylpropyl)-3-[3-[4-(5-methyl-6-oxo-1H-pyridin-3-yl)phenyl]propyl]-6-phenyl-1,3-oxazinan-2-one?
The canonical SMILES for (6S)-6-(2-hydroxy-2-methylpropyl)-3-[3-[4-(5-methyl-6-oxo-1H-pyridin-3-yl)phenyl]propyl]-6-phenyl-1,3-oxazinan-2-one is Cc1cc(-c2ccc(CCCN3CC[C@](CC(C)(C)O)(c4ccccc4)OC3=O)cc2)c[nH]c1=O.
What is the InChIKey of (6S)-6-(2-hydroxy-2-methylpropyl)-3-[3-[4-(5-methyl-6-oxo-1H-pyridin-3-yl)phenyl]propyl]-6-phenyl-1,3-oxazinan-2-one?
The InChIKey is MJSPCWRHVXCHOF-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H34N2O4/c1-21-18-24(19-30-26(21)32)23-13-11-22(12-14-23)8-7-16-31-17-15-29(35-27(31)33,20-28(2,3)34)25-9-5-4-6-10-25/h4-6,9-14,18-19,34H,7-8,15-17,20H2,1-3H3,(H,30,32)/t29-/m0/s1.
What are the key properties of (6S)-6-(2-hydroxy-2-methylpropyl)-3-[3-[4-(5-methyl-6-oxo-1H-pyridin-3-yl)phenyl]propyl]-6-phenyl-1,3-oxazinan-2-one?
(6S)-6-(2-hydroxy-2-methylpropyl)-3-[3-[4-(5-methyl-6-oxo-1H-pyridin-3-yl)phenyl]propyl]-6-phenyl-1,3-oxazinan-2-one has a molecular weight of 474.60 g/mol, XLogP of 5.18, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(2-hydroxy-2-methylpropyl)-3-[3-[4-(5-methyl-6-oxo-1H-pyridin-3-yl)phenyl]propyl]-6-phenyl-1,3-oxazinan-2-one is sourced from PubChem (CID 68726464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).