3-[2-[4-[6-(3,4-ditert-butylphenyl)-2-pyridinyl]piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one

C28H40N4O2 — CID 123936133

IUPAC3-[2-[4-[6-(3,4-ditert-butylphenyl)-2-pyridinyl]piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one
SMILESCC(C)(C)c1ccc(-c2cccc(N3CCN(CCN4CCOC4=O)CC3)n2)cc1C(C)(C)C
InChIInChI=1S/C28H40N4O2/c1-27(2,3)22-11-10-21(20-23(22)28(4,5)6)24-8-7-9-25(29-24)31-15-12-30(13-16-31)14-17-32-18-19-34-26(32)33/h7-11,20H,12-19H2,1-6H3
InChIKeyQVJRJABIFTXVLF-UHFFFAOYSA-N
MW464.65 g/mol
LogP4.92
Rot. Bonds5

About 3-[2-[4-[6-(3,4-ditert-butylphenyl)-2-pyridinyl]piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one

3-[2-[4-[6-(3,4-ditert-butylphenyl)-2-pyridinyl]piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one (PubChem CID 123936133) has the molecular formula C28H40N4O2 and a molecular weight of 464.65 g/mol. Its IUPAC name is 3-[2-[4-[6-(3,4-ditert-butylphenyl)-2-pyridinyl]piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[2-[4-[6-(3,4-ditert-butylphenyl)-2-pyridinyl]piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one
PubChem CID123936133
Molecular FormulaC28H40N4O2
Molecular Weight464.65 g/mol
Exact Mass464.32
IUPAC Name3-[2-[4-[6-(3,4-ditert-butylphenyl)-2-pyridinyl]piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one
SMILESCC(C)(C)c1ccc(-c2cccc(N3CCN(CCN4CCOC4=O)CC3)n2)cc1C(C)(C)C
InChIInChI=1S/C28H40N4O2/c1-27(2,3)22-11-10-21(20-23(22)28(4,5)6)24-8-7-9-25(29-24)31-15-12-30(13-16-31)14-17-32-18-19-34-26(32)33/h7-11,20H,12-19H2,1-6H3
InChIKeyQVJRJABIFTXVLF-UHFFFAOYSA-N
XLogP4.92
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.65
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[6-(3,4-ditert-butylphenyl)-2-pyridinyl]piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[2-[4-[6-(3,4-ditert-butylphenyl)-2-pyridinyl]piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one (CID 123936133) is 3-[2-[4-[6-(3,4-ditert-butylphenyl)-2-pyridinyl]piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[2-[4-[6-(3,4-ditert-butylphenyl)-2-pyridinyl]piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[2-[4-[6-(3,4-ditert-butylphenyl)-2-pyridinyl]piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one is CC(C)(C)c1ccc(-c2cccc(N3CCN(CCN4CCOC4=O)CC3)n2)cc1C(C)(C)C.
What is the InChIKey of 3-[2-[4-[6-(3,4-ditert-butylphenyl)-2-pyridinyl]piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one?
The InChIKey is QVJRJABIFTXVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N4O2/c1-27(2,3)22-11-10-21(20-23(22)28(4,5)6)24-8-7-9-25(29-24)31-15-12-30(13-16-31)14-17-32-18-19-34-26(32)33/h7-11,20H,12-19H2,1-6H3.
What are the key properties of 3-[2-[4-[6-(3,4-ditert-butylphenyl)-2-pyridinyl]piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one?
3-[2-[4-[6-(3,4-ditert-butylphenyl)-2-pyridinyl]piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one has a molecular weight of 464.65 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[6-(3,4-ditert-butylphenyl)-2-pyridinyl]piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 123936133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).