5-[(1R)-1-hydroxy-2-[[(2R)-1-[4-[(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methoxy]phenyl]propan-2-yl]amino]ethyl]benzene-1,3-diol;hydrochloride

C21H26ClN3O6 — CID 23626802

About 5-[(1R)-1-hydroxy-2-[[(2R)-1-[4-[(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methoxy]phenyl]propan-2-yl]amino]ethyl]benzene-1,3-diol;hydrochloride

5-[(1R)-1-hydroxy-2-[[(2R)-1-[4-[(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methoxy]phenyl]propan-2-yl]amino]ethyl]benzene-1,3-diol;hydrochloride (PubChem CID 23626802) has the molecular formula C21H26ClN3O6 and a molecular weight of 451.91 g/mol. Its IUPAC name is 5-[(1R)-1-hydroxy-2-[[(2R)-1-[4-[(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methoxy]phenyl]propan-2-yl]amino]ethyl]benzene-1,3-diol;hydrochloride.

Molecular Properties

• Compound Name: 5-[(1R)-1-hydroxy-2-[[(2R)-1-[4-[(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methoxy]phenyl]propan-2-yl]amino]ethyl]benzene-1,3-diol;hydrochloride
• PubChem CID: 23626802
• Molecular Formula: C21H26ClN3O6
• Molecular Weight: 451.91 g/mol
• Exact Mass: 451.15
• IUPAC Name: 5-[(1R)-1-hydroxy-2-[[(2R)-1-[4-[(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methoxy]phenyl]propan-2-yl]amino]ethyl]benzene-1,3-diol;hydrochloride
• SMILES: Cc1c(COc2ccc(C[C@@H](C)NC[C@H](O)c3cc(O)cc(O)c3)cc2)no[n+]1[O-].Cl
• InChI: InChI=1S/C21H25N3O6.ClH/c1-13(22-11-21(27)16-8-17(25)10-18(26)9-16)7-15-3-5-19(6-4-15)29-12-20-14(2)24(28)30-23-20;/h3-6,8-10,13,21-22,25-27H,7,11-12H2,1-2H3;1H/t13-,21+;/m1./s1
• InChIKey: LQLQEQUIOIUBCB-LFMBFYKBSA-N
• XLogP: 2.28
• TPSA: 134.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.91
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-hydroxy-2-[[(2R)-1-[4-[(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methoxy]phenyl]propan-2-yl]amino]ethyl]benzene-1,3-diol;hydrochloride?

The IUPAC name of 5-[(1R)-1-hydroxy-2-[[(2R)-1-[4-[(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methoxy]phenyl]propan-2-yl]amino]ethyl]benzene-1,3-diol;hydrochloride (CID 23626802) is 5-[(1R)-1-hydroxy-2-[[(2R)-1-[4-[(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methoxy]phenyl]propan-2-yl]amino]ethyl]benzene-1,3-diol;hydrochloride.

What is the SMILES notation for 5-[(1R)-1-hydroxy-2-[[(2R)-1-[4-[(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methoxy]phenyl]propan-2-yl]amino]ethyl]benzene-1,3-diol;hydrochloride?

The canonical SMILES for 5-[(1R)-1-hydroxy-2-[[(2R)-1-[4-[(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methoxy]phenyl]propan-2-yl]amino]ethyl]benzene-1,3-diol;hydrochloride is Cc1c(COc2ccc(C[C@@H](C)NC[C@H](O)c3cc(O)cc(O)c3)cc2)no[n+]1[O-].Cl.

What is the InChIKey of 5-[(1R)-1-hydroxy-2-[[(2R)-1-[4-[(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methoxy]phenyl]propan-2-yl]amino]ethyl]benzene-1,3-diol;hydrochloride?

The InChIKey is LQLQEQUIOIUBCB-LFMBFYKBSA-N. The full InChI is InChI=1S/C21H25N3O6.ClH/c1-13(22-11-21(27)16-8-17(25)10-18(26)9-16)7-15-3-5-19(6-4-15)29-12-20-14(2)24(28)30-23-20;/h3-6,8-10,13,21-22,25-27H,7,11-12H2,1-2H3;1H/t13-,21+;/m1./s1.

What are the key properties of 5-[(1R)-1-hydroxy-2-[[(2R)-1-[4-[(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methoxy]phenyl]propan-2-yl]amino]ethyl]benzene-1,3-diol;hydrochloride?

5-[(1R)-1-hydroxy-2-[[(2R)-1-[4-[(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methoxy]phenyl]propan-2-yl]amino]ethyl]benzene-1,3-diol;hydrochloride has a molecular weight of 451.91 g/mol, XLogP of 2.28, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1R)-1-hydroxy-2-[[(2R)-1-[4-[(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)methoxy]phenyl]propan-2-yl]amino]ethyl]benzene-1,3-diol;hydrochloride is sourced from PubChem (CID 23626802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).