3-[4-[4-[3-[[3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propyl]piperazin-1-yl]phenyl]-5-ethyl-1,3-oxazolidin-2-one;ethane

C28H41BN4O5 — CID 123854605

IUPAC3-[4-[4-[3-[[3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propyl]piperazin-1-yl]phenyl]-5-ethyl-1,3-oxazolidin-2-one;ethane
SMILESCC.CCC1CN(c2ccc(N3CCN(CCCOc4cccc5c4B(O)OC5CN)CC3)cc2)C(=O)O1
InChIInChI=1S/C26H35BN4O5.C2H6/c1-2-21-18-31(26(32)35-21)20-9-7-19(8-10-20)30-14-12-29(13-15-30)11-4-16-34-23-6-3-5-22-24(17-28)36-27(33)25(22)23;1-2/h3,5-10,21,24,33H,2,4,11-18,28H2,1H3;1-2H3
InChIKeyMWTLPUALUBMFPQ-UHFFFAOYSA-N
MW524.47 g/mol
LogP2.76
Rot. Bonds9

About 3-[4-[4-[3-[[3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propyl]piperazin-1-yl]phenyl]-5-ethyl-1,3-oxazolidin-2-one;ethane

3-[4-[4-[3-[[3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propyl]piperazin-1-yl]phenyl]-5-ethyl-1,3-oxazolidin-2-one;ethane (PubChem CID 123854605) has the molecular formula C28H41BN4O5 and a molecular weight of 524.47 g/mol. Its IUPAC name is 3-[4-[4-[3-[[3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propyl]piperazin-1-yl]phenyl]-5-ethyl-1,3-oxazolidin-2-one;ethane.

Molecular Properties

Compound Name3-[4-[4-[3-[[3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propyl]piperazin-1-yl]phenyl]-5-ethyl-1,3-oxazolidin-2-one;ethane
PubChem CID123854605
Molecular FormulaC28H41BN4O5
Molecular Weight524.47 g/mol
Exact Mass524.32
IUPAC Name3-[4-[4-[3-[[3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propyl]piperazin-1-yl]phenyl]-5-ethyl-1,3-oxazolidin-2-one;ethane
SMILESCC.CCC1CN(c2ccc(N3CCN(CCCOc4cccc5c4B(O)OC5CN)CC3)cc2)C(=O)O1
InChIInChI=1S/C26H35BN4O5.C2H6/c1-2-21-18-31(26(32)35-21)20-9-7-19(8-10-20)30-14-12-29(13-15-30)11-4-16-34-23-6-3-5-22-24(17-28)36-27(33)25(22)23;1-2/h3,5-10,21,24,33H,2,4,11-18,28H2,1H3;1-2H3
InChIKeyMWTLPUALUBMFPQ-UHFFFAOYSA-N
XLogP2.76
TPSA100.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.47
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[3-[[3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propyl]piperazin-1-yl]phenyl]-5-ethyl-1,3-oxazolidin-2-one;ethane?
The IUPAC name of 3-[4-[4-[3-[[3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propyl]piperazin-1-yl]phenyl]-5-ethyl-1,3-oxazolidin-2-one;ethane (CID 123854605) is 3-[4-[4-[3-[[3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propyl]piperazin-1-yl]phenyl]-5-ethyl-1,3-oxazolidin-2-one;ethane.
What is the SMILES notation for 3-[4-[4-[3-[[3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propyl]piperazin-1-yl]phenyl]-5-ethyl-1,3-oxazolidin-2-one;ethane?
The canonical SMILES for 3-[4-[4-[3-[[3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propyl]piperazin-1-yl]phenyl]-5-ethyl-1,3-oxazolidin-2-one;ethane is CC.CCC1CN(c2ccc(N3CCN(CCCOc4cccc5c4B(O)OC5CN)CC3)cc2)C(=O)O1.
What is the InChIKey of 3-[4-[4-[3-[[3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propyl]piperazin-1-yl]phenyl]-5-ethyl-1,3-oxazolidin-2-one;ethane?
The InChIKey is MWTLPUALUBMFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35BN4O5.C2H6/c1-2-21-18-31(26(32)35-21)20-9-7-19(8-10-20)30-14-12-29(13-15-30)11-4-16-34-23-6-3-5-22-24(17-28)36-27(33)25(22)23;1-2/h3,5-10,21,24,33H,2,4,11-18,28H2,1H3;1-2H3.
What are the key properties of 3-[4-[4-[3-[[3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propyl]piperazin-1-yl]phenyl]-5-ethyl-1,3-oxazolidin-2-one;ethane?
3-[4-[4-[3-[[3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propyl]piperazin-1-yl]phenyl]-5-ethyl-1,3-oxazolidin-2-one;ethane has a molecular weight of 524.47 g/mol, XLogP of 2.76, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[3-[[3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxy]propyl]piperazin-1-yl]phenyl]-5-ethyl-1,3-oxazolidin-2-one;ethane is sourced from PubChem (CID 123854605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).