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

C29H38N2O4 — CID 75090105

IUPAC3-[1-[4-(1-acetylpiperidin-4-yl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one
SMILESCC(=O)N1CCC(c2ccc(C(C)N3CCC(CC(C)(C)O)(c4ccccc4)OC3=O)cc2)CC1
InChIInChI=1S/C29H38N2O4/c1-21(23-10-12-24(13-11-23)25-14-17-30(18-15-25)22(2)32)31-19-16-29(35-27(31)33,20-28(3,4)34)26-8-6-5-7-9-26/h5-13,21,25,34H,14-20H2,1-4H3
InChIKeyOOPVMALVZVGARV-UHFFFAOYSA-N
MW478.63 g/mol
LogP5.37
Rot. Bonds6

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

3-[1-[4-(1-acetylpiperidin-4-yl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one (PubChem CID 75090105) has the molecular formula C29H38N2O4 and a molecular weight of 478.63 g/mol. Its IUPAC name is 3-[1-[4-(1-acetylpiperidin-4-yl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name3-[1-[4-(1-acetylpiperidin-4-yl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one
PubChem CID75090105
Molecular FormulaC29H38N2O4
Molecular Weight478.63 g/mol
Exact Mass478.28
IUPAC Name3-[1-[4-(1-acetylpiperidin-4-yl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one
SMILESCC(=O)N1CCC(c2ccc(C(C)N3CCC(CC(C)(C)O)(c4ccccc4)OC3=O)cc2)CC1
InChIInChI=1S/C29H38N2O4/c1-21(23-10-12-24(13-11-23)25-14-17-30(18-15-25)22(2)32)31-19-16-29(35-27(31)33,20-28(3,4)34)26-8-6-5-7-9-26/h5-13,21,25,34H,14-20H2,1-4H3
InChIKeyOOPVMALVZVGARV-UHFFFAOYSA-N
XLogP5.37
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.63
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-[1-[6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]-N,N-dimethylpiperidine-1-carboxamide
CID 75090109
tert-butyl 4-[4-[1-[6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]piperidine-1-carboxylate
CID 91411841
6-(2-hydroxy-2-methylpropyl)-6-phenyl-3-[1-(4-piperidin-4-ylphenyl)ethyl]-1,3-oxazinan-2-one
CID 91082267
6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-[1-(1-methylpyrrolidine-2-carbonyl)piperidin-4-yl]phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one
CID 70927635
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
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-(2-hydroxy-2-methylpropyl)-3-[1-[4-(3-hydroxy-2,2,3-trimethylbutyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one
CID 91342326
3-[(1S)-1-(4-ethynylphenyl)ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one
CID 87184778
6-(2-hydroxy-2-methylpropyl)-6-phenyl-3-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-1,3-oxazinan-2-one
CID 67019752
6-(2-hydroxy-2-methylpropyl)-6-phenyl-3-[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-1,3-oxazinan-2-one
CID 66600626
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
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

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(1-acetylpiperidin-4-yl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one?
The IUPAC name of 3-[1-[4-(1-acetylpiperidin-4-yl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one (CID 75090105) is 3-[1-[4-(1-acetylpiperidin-4-yl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one.
What is the SMILES notation for 3-[1-[4-(1-acetylpiperidin-4-yl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one?
The canonical SMILES for 3-[1-[4-(1-acetylpiperidin-4-yl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one is CC(=O)N1CCC(c2ccc(C(C)N3CCC(CC(C)(C)O)(c4ccccc4)OC3=O)cc2)CC1.
What is the InChIKey of 3-[1-[4-(1-acetylpiperidin-4-yl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one?
The InChIKey is OOPVMALVZVGARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2O4/c1-21(23-10-12-24(13-11-23)25-14-17-30(18-15-25)22(2)32)31-19-16-29(35-27(31)33,20-28(3,4)34)26-8-6-5-7-9-26/h5-13,21,25,34H,14-20H2,1-4H3.
What are the key properties of 3-[1-[4-(1-acetylpiperidin-4-yl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one?
3-[1-[4-(1-acetylpiperidin-4-yl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one has a molecular weight of 478.63 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(1-acetylpiperidin-4-yl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one is sourced from PubChem (CID 75090105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).