4-[4-[[2-oxo-3-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid

C22H40N4O4 — CID 19071059

IUPAC4-[4-[[2-oxo-3-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid
SMILESCC(C)N1CCC(CCN2CC(CN3CCN(CCCC(=O)O)CC3)OC2=O)CC1
InChIInChI=1S/C22H40N4O4/c1-18(2)25-9-5-19(6-10-25)7-11-26-17-20(30-22(26)29)16-24-14-12-23(13-15-24)8-3-4-21(27)28/h18-20H,3-17H2,1-2H3,(H,27,28)
InChIKeyURINDQDGKZIHKD-UHFFFAOYSA-N
MW424.59 g/mol
LogP1.80
Rot. Bonds10

About 4-[4-[[2-oxo-3-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid

4-[4-[[2-oxo-3-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid (PubChem CID 19071059) has the molecular formula C22H40N4O4 and a molecular weight of 424.59 g/mol. Its IUPAC name is 4-[4-[[2-oxo-3-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[4-[[2-oxo-3-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid
PubChem CID19071059
Molecular FormulaC22H40N4O4
Molecular Weight424.59 g/mol
Exact Mass424.30
IUPAC Name4-[4-[[2-oxo-3-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid
SMILESCC(C)N1CCC(CCN2CC(CN3CCN(CCCC(=O)O)CC3)OC2=O)CC1
InChIInChI=1S/C22H40N4O4/c1-18(2)25-9-5-19(6-10-25)7-11-26-17-20(30-22(26)29)16-24-14-12-23(13-15-24)8-3-4-21(27)28/h18-20H,3-17H2,1-2H3,(H,27,28)
InChIKeyURINDQDGKZIHKD-UHFFFAOYSA-N
XLogP1.80
TPSA76.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-oxo-3-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid?
The IUPAC name of 4-[4-[[2-oxo-3-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid (CID 19071059) is 4-[4-[[2-oxo-3-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid.
What is the SMILES notation for 4-[4-[[2-oxo-3-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid?
The canonical SMILES for 4-[4-[[2-oxo-3-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid is CC(C)N1CCC(CCN2CC(CN3CCN(CCCC(=O)O)CC3)OC2=O)CC1.
What is the InChIKey of 4-[4-[[2-oxo-3-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid?
The InChIKey is URINDQDGKZIHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N4O4/c1-18(2)25-9-5-19(6-10-25)7-11-26-17-20(30-22(26)29)16-24-14-12-23(13-15-24)8-3-4-21(27)28/h18-20H,3-17H2,1-2H3,(H,27,28).
What are the key properties of 4-[4-[[2-oxo-3-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid?
4-[4-[[2-oxo-3-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid has a molecular weight of 424.59 g/mol, XLogP of 1.80, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-oxo-3-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid is sourced from PubChem (CID 19071059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).