(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

C28H33N3O3 — CID 58485276

IUPAC(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
SMILESC=C1N=CC(c2ccc([C@H](C)N3CC[C@](CC(C)(C)O)(c4ccccc4)OC3=O)cc2)=CN1C
InChIInChI=1S/C28H33N3O3/c1-20(22-11-13-23(14-12-22)24-17-29-21(2)30(5)18-24)31-16-15-28(34-26(31)32,19-27(3,4)33)25-9-7-6-8-10-25/h6-14,17-18,20,33H,2,15-16,19H2,1,3-5H3/t20-,28-/m0/s1
InChIKeyIHQSRQQMQNNBLD-MMTVBGGISA-N
MW459.59 g/mol
LogP5.47
Rot. Bonds6

About (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

(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 (PubChem CID 58485276) has the molecular formula C28H33N3O3 and a molecular weight of 459.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58485276
Molecular FormulaC28H33N3O3
Molecular Weight459.59 g/mol
Exact Mass459.25
IUPAC Name(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
SMILESC=C1N=CC(c2ccc([C@H](C)N3CC[C@](CC(C)(C)O)(c4ccccc4)OC3=O)cc2)=CN1C
InChIInChI=1S/C28H33N3O3/c1-20(22-11-13-23(14-12-22)24-17-29-21(2)30(5)18-24)31-16-15-28(34-26(31)32,19-27(3,4)33)25-9-7-6-8-10-25/h6-14,17-18,20,33H,2,15-16,19H2,1,3-5H3/t20-,28-/m0/s1
InChIKeyIHQSRQQMQNNBLD-MMTVBGGISA-N
XLogP5.47
TPSA65.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.59
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1N=CC(c2ccc([C@H](C)N3CC[C@](CC(C)(C)O)(c4ccccc4)OC3=O)cc2)=CN1C.
What is the InChIKey of (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?
The InChIKey is IHQSRQQMQNNBLD-MMTVBGGISA-N. The full InChI is InChI=1S/C28H33N3O3/c1-20(22-11-13-23(14-12-22)24-17-29-21(2)30(5)18-24)31-16-15-28(34-26(31)32,19-27(3,4)33)25-9-7-6-8-10-25/h6-14,17-18,20,33H,2,15-16,19H2,1,3-5H3/t20-,28-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 459.59 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 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-(1-methyl-2-methylidenepyrimidin-5-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one is sourced from PubChem (CID 58485276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).