benzene;3-[1-[4-(1-ethyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one

C29H36N2O4 — CID 143755797

IUPACbenzene;3-[1-[4-(1-ethyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one
SMILESCCn1ccc(-c2ccc(C(C)N3CCC(CC(C)(C)O)OC3=O)cc2)cc1=O.c1ccccc1
InChIInChI=1S/C23H30N2O4.C6H6/c1-5-24-12-10-19(14-21(24)26)18-8-6-17(7-9-18)16(2)25-13-11-20(29-22(25)27)15-23(3,4)28;1-2-4-6-5-3-1/h6-10,12,14,16,20,28H,5,11,13,15H2,1-4H3;1-6H
InChIKeyBRALGTQBYMYDFG-UHFFFAOYSA-N
MW476.62 g/mol
LogP5.65
Rot. Bonds6

About benzene;3-[1-[4-(1-ethyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one

benzene;3-[1-[4-(1-ethyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one (PubChem CID 143755797) has the molecular formula C29H36N2O4 and a molecular weight of 476.62 g/mol. Its IUPAC name is benzene;3-[1-[4-(1-ethyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one.

Molecular Properties

Compound Namebenzene;3-[1-[4-(1-ethyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one
PubChem CID143755797
Molecular FormulaC29H36N2O4
Molecular Weight476.62 g/mol
Exact Mass476.27
IUPAC Namebenzene;3-[1-[4-(1-ethyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one
SMILESCCn1ccc(-c2ccc(C(C)N3CCC(CC(C)(C)O)OC3=O)cc2)cc1=O.c1ccccc1
InChIInChI=1S/C23H30N2O4.C6H6/c1-5-24-12-10-19(14-21(24)26)18-8-6-17(7-9-18)16(2)25-13-11-20(29-22(25)27)15-23(3,4)28;1-2-4-6-5-3-1/h6-10,12,14,16,20,28H,5,11,13,15H2,1-4H3;1-6H
InChIKeyBRALGTQBYMYDFG-UHFFFAOYSA-N
XLogP5.65
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.62
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzene;3-[1-[4-(1-ethyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one?
The IUPAC name of benzene;3-[1-[4-(1-ethyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one (CID 143755797) is benzene;3-[1-[4-(1-ethyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one.
What is the SMILES notation for benzene;3-[1-[4-(1-ethyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one?
The canonical SMILES for benzene;3-[1-[4-(1-ethyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one is CCn1ccc(-c2ccc(C(C)N3CCC(CC(C)(C)O)OC3=O)cc2)cc1=O.c1ccccc1.
What is the InChIKey of benzene;3-[1-[4-(1-ethyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one?
The InChIKey is BRALGTQBYMYDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4.C6H6/c1-5-24-12-10-19(14-21(24)26)18-8-6-17(7-9-18)16(2)25-13-11-20(29-22(25)27)15-23(3,4)28;1-2-4-6-5-3-1/h6-10,12,14,16,20,28H,5,11,13,15H2,1-4H3;1-6H.
What are the key properties of benzene;3-[1-[4-(1-ethyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one?
benzene;3-[1-[4-(1-ethyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one has a molecular weight of 476.62 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;3-[1-[4-(1-ethyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one is sourced from PubChem (CID 143755797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).