6-[4-[(1S)-1-[(6S)-6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]pyridine-3-carbonitrile

C28H29N3O3 — CID 58109371

IUPAC6-[4-[(1S)-1-[(6S)-6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]pyridine-3-carbonitrile
SMILESC[C@@H](c1ccc(-c2ccc(C#N)cn2)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)OC1=O
InChIInChI=1S/C28H29N3O3/c1-20(22-10-12-23(13-11-22)25-14-9-21(17-29)18-30-25)31-16-15-28(34-26(31)32,19-27(2,3)33)24-7-5-4-6-8-24/h4-14,18,20,33H,15-16,19H2,1-3H3/t20-,28-/m0/s1
InChIKeyKOSAXZGWLWCFJE-MMTVBGGISA-N
MW455.56 g/mol
LogP5.58
Rot. Bonds6

About 6-[4-[(1S)-1-[(6S)-6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]pyridine-3-carbonitrile

6-[4-[(1S)-1-[(6S)-6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]pyridine-3-carbonitrile (PubChem CID 58109371) has the molecular formula C28H29N3O3 and a molecular weight of 455.56 g/mol. Its IUPAC name is 6-[4-[(1S)-1-[(6S)-6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-[(1S)-1-[(6S)-6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]pyridine-3-carbonitrile
PubChem CID58109371
Molecular FormulaC28H29N3O3
Molecular Weight455.56 g/mol
Exact Mass455.22
IUPAC Name6-[4-[(1S)-1-[(6S)-6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]pyridine-3-carbonitrile
SMILESC[C@@H](c1ccc(-c2ccc(C#N)cn2)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)OC1=O
InChIInChI=1S/C28H29N3O3/c1-20(22-10-12-23(13-11-22)25-14-9-21(17-29)18-30-25)31-16-15-28(34-26(31)32,19-27(2,3)33)24-7-5-4-6-8-24/h4-14,18,20,33H,15-16,19H2,1-3H3/t20-,28-/m0/s1
InChIKeyKOSAXZGWLWCFJE-MMTVBGGISA-N
XLogP5.58
TPSA86.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.56
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(1S)-1-[(6S)-6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]pyridine-3-carbonitrile?
The IUPAC name of 6-[4-[(1S)-1-[(6S)-6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]pyridine-3-carbonitrile (CID 58109371) is 6-[4-[(1S)-1-[(6S)-6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-[(1S)-1-[(6S)-6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-[(1S)-1-[(6S)-6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]pyridine-3-carbonitrile is C[C@@H](c1ccc(-c2ccc(C#N)cn2)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)OC1=O.
What is the InChIKey of 6-[4-[(1S)-1-[(6S)-6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]pyridine-3-carbonitrile?
The InChIKey is KOSAXZGWLWCFJE-MMTVBGGISA-N. The full InChI is InChI=1S/C28H29N3O3/c1-20(22-10-12-23(13-11-22)25-14-9-21(17-29)18-30-25)31-16-15-28(34-26(31)32,19-27(2,3)33)24-7-5-4-6-8-24/h4-14,18,20,33H,15-16,19H2,1-3H3/t20-,28-/m0/s1.
What are the key properties of 6-[4-[(1S)-1-[(6S)-6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]pyridine-3-carbonitrile?
6-[4-[(1S)-1-[(6S)-6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]pyridine-3-carbonitrile has a molecular weight of 455.56 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(1S)-1-[(6S)-6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 58109371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).