6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methyl-6-oxopiperidin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one

C28H36N2O4 — CID 67503255

IUPAC6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methyl-6-oxopiperidin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one
SMILESC[C@@H](c1ccc(C2CCC(=O)N(C)C2)cc1)N1CCC(CC(C)(C)O)(c2ccccc2)OC1=O
InChIInChI=1S/C28H36N2O4/c1-20(21-10-12-22(13-11-21)23-14-15-25(31)29(4)18-23)30-17-16-28(34-26(30)32,19-27(2,3)33)24-8-6-5-7-9-24/h5-13,20,23,33H,14-19H2,1-4H3/t20-,23?,28?/m0/s1
InChIKeyFZFVCLBDOMNFSW-PEUDDVFTSA-N
MW464.61 g/mol
LogP4.98
Rot. Bonds6

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

6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methyl-6-oxopiperidin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one (PubChem CID 67503255) has the molecular formula C28H36N2O4 and a molecular weight of 464.61 g/mol. Its IUPAC name is 6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methyl-6-oxopiperidin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methyl-6-oxopiperidin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one
PubChem CID67503255
Molecular FormulaC28H36N2O4
Molecular Weight464.61 g/mol
Exact Mass464.27
IUPAC Name6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methyl-6-oxopiperidin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one
SMILESC[C@@H](c1ccc(C2CCC(=O)N(C)C2)cc1)N1CCC(CC(C)(C)O)(c2ccccc2)OC1=O
InChIInChI=1S/C28H36N2O4/c1-20(21-10-12-22(13-11-21)23-14-15-25(31)29(4)18-23)30-17-16-28(34-26(30)32,19-27(2,3)33)24-8-6-5-7-9-24/h5-13,20,23,33H,14-19H2,1-4H3/t20-,23?,28?/m0/s1
InChIKeyFZFVCLBDOMNFSW-PEUDDVFTSA-N
XLogP4.98
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methyl-6-oxopiperidin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one?
The IUPAC name of 6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methyl-6-oxopiperidin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one (CID 67503255) is 6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methyl-6-oxopiperidin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one.
What is the SMILES notation for 6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methyl-6-oxopiperidin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one?
The canonical SMILES for 6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methyl-6-oxopiperidin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one is C[C@@H](c1ccc(C2CCC(=O)N(C)C2)cc1)N1CCC(CC(C)(C)O)(c2ccccc2)OC1=O.
What is the InChIKey of 6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methyl-6-oxopiperidin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one?
The InChIKey is FZFVCLBDOMNFSW-PEUDDVFTSA-N. The full InChI is InChI=1S/C28H36N2O4/c1-20(21-10-12-22(13-11-21)23-14-15-25(31)29(4)18-23)30-17-16-28(34-26(30)32,19-27(2,3)33)24-8-6-5-7-9-24/h5-13,20,23,33H,14-19H2,1-4H3/t20-,23?,28?/m0/s1.
What are the key properties of 6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methyl-6-oxopiperidin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one?
6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methyl-6-oxopiperidin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one has a molecular weight of 464.61 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methyl-6-oxopiperidin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one is sourced from PubChem (CID 67503255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).