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

C29H36N2O4 — CID 143930245

IUPAC(6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(2-hydroxy-1-methyl-2H-pyridin-4-yl)phenyl]propyl]-6-phenyl-1,3-oxazinan-2-one
SMILESCC[C@@H](c1ccc(C2=CC(O)N(C)C=C2)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)OC1=O
InChIInChI=1S/C29H36N2O4/c1-5-25(22-13-11-21(12-14-22)23-15-17-30(4)26(32)19-23)31-18-16-29(35-27(31)33,20-28(2,3)34)24-9-7-6-8-10-24/h6-15,17,19,25-26,32,34H,5,16,18,20H2,1-4H3/t25-,26?,29-/m0/s1
InChIKeyPLMUZTAEMDATBM-HCRCYYOUSA-N
MW476.62 g/mol
LogP5.20
Rot. Bonds7

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

(6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(2-hydroxy-1-methyl-2H-pyridin-4-yl)phenyl]propyl]-6-phenyl-1,3-oxazinan-2-one (PubChem CID 143930245) has the molecular formula C29H36N2O4 and a molecular weight of 476.62 g/mol. Its IUPAC name is (6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(2-hydroxy-1-methyl-2H-pyridin-4-yl)phenyl]propyl]-6-phenyl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(2-hydroxy-1-methyl-2H-pyridin-4-yl)phenyl]propyl]-6-phenyl-1,3-oxazinan-2-one
PubChem CID143930245
Molecular FormulaC29H36N2O4
Molecular Weight476.62 g/mol
Exact Mass476.27
IUPAC Name(6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(2-hydroxy-1-methyl-2H-pyridin-4-yl)phenyl]propyl]-6-phenyl-1,3-oxazinan-2-one
SMILESCC[C@@H](c1ccc(C2=CC(O)N(C)C=C2)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)OC1=O
InChIInChI=1S/C29H36N2O4/c1-5-25(22-13-11-21(12-14-22)23-15-17-30(4)26(32)19-23)31-18-16-29(35-27(31)33,20-28(2,3)34)24-9-7-6-8-10-24/h6-15,17,19,25-26,32,34H,5,16,18,20H2,1-4H3/t25-,26?,29-/m0/s1
InChIKeyPLMUZTAEMDATBM-HCRCYYOUSA-N
XLogP5.20
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.62
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

(6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methyl-2-methylidenepyrimidin-5-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one
CID 58485276
(6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(6-methylpyridazin-3-yl)phenyl]butyl]-6-phenyl-1,3-oxazinan-2-one
CID 70825032
6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one
CID 66601031
3-[cyclopropyl-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]methyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one
CID 68759408
6-(2-hydroxy-2-methylpropyl)-6-phenyl-3-[1-[4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]ethyl]-1,3-oxazinan-2-one
CID 91065967
6-[4-[1-[6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]pyridazine-3-carboxylic acid
CID 67446432
(6S)-3-[(1S)-1-[4-(6-cyclobutyl-3-pyridinyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one
CID 122512628
3-[(1S)-1-(4-ethynylphenyl)ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one
CID 87184778
3-[1-[4-(1-cyclopropyl-6-oxopyridazin-3-yl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one
CID 74818201
6-[4-[1-[6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]pyridine-3-carboxamide
CID 90984725
(6S)-6-(2-hydroxy-2-methylpropyl)-3-[1-[4-[5-[(S)-methylsulfinyl]-2-pyridinyl]phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one
CID 67019786
6-(2-hydroxy-2-methylpropyl)-3-[1-[4-(3-hydroxy-2,2,3-trimethylbutyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one
CID 91342326

Frequently Asked Questions

What is the IUPAC name of (6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(2-hydroxy-1-methyl-2H-pyridin-4-yl)phenyl]propyl]-6-phenyl-1,3-oxazinan-2-one?
The IUPAC name of (6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(2-hydroxy-1-methyl-2H-pyridin-4-yl)phenyl]propyl]-6-phenyl-1,3-oxazinan-2-one (CID 143930245) is (6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(2-hydroxy-1-methyl-2H-pyridin-4-yl)phenyl]propyl]-6-phenyl-1,3-oxazinan-2-one.
What is the SMILES notation for (6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(2-hydroxy-1-methyl-2H-pyridin-4-yl)phenyl]propyl]-6-phenyl-1,3-oxazinan-2-one?
The canonical SMILES for (6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(2-hydroxy-1-methyl-2H-pyridin-4-yl)phenyl]propyl]-6-phenyl-1,3-oxazinan-2-one is CC[C@@H](c1ccc(C2=CC(O)N(C)C=C2)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)OC1=O.
What is the InChIKey of (6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(2-hydroxy-1-methyl-2H-pyridin-4-yl)phenyl]propyl]-6-phenyl-1,3-oxazinan-2-one?
The InChIKey is PLMUZTAEMDATBM-HCRCYYOUSA-N. The full InChI is InChI=1S/C29H36N2O4/c1-5-25(22-13-11-21(12-14-22)23-15-17-30(4)26(32)19-23)31-18-16-29(35-27(31)33,20-28(2,3)34)24-9-7-6-8-10-24/h6-15,17,19,25-26,32,34H,5,16,18,20H2,1-4H3/t25-,26?,29-/m0/s1.
What are the key properties of (6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(2-hydroxy-1-methyl-2H-pyridin-4-yl)phenyl]propyl]-6-phenyl-1,3-oxazinan-2-one?
(6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(2-hydroxy-1-methyl-2H-pyridin-4-yl)phenyl]propyl]-6-phenyl-1,3-oxazinan-2-one has a molecular weight of 476.62 g/mol, XLogP of 5.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(2-hydroxy-1-methyl-2H-pyridin-4-yl)phenyl]propyl]-6-phenyl-1,3-oxazinan-2-one is sourced from PubChem (CID 143930245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).