1-[4-[bis[4-(2-hydroxy-3-piperazin-1-ylpropoxy)phenyl]methyl]phenoxy]-3-piperazin-1-ylpropan-2-ol

C40H58N6O6 — CID 59029947

IUPAC1-[4-[bis[4-(2-hydroxy-3-piperazin-1-ylpropoxy)phenyl]methyl]phenoxy]-3-piperazin-1-ylpropan-2-ol
SMILESOC(COc1ccc(C(c2ccc(OCC(O)CN3CCNCC3)cc2)c2ccc(OCC(O)CN3CCNCC3)cc2)cc1)CN1CCNCC1
InChIInChI=1S/C40H58N6O6/c47-34(25-44-19-13-41-14-20-44)28-50-37-7-1-31(2-8-37)40(32-3-9-38(10-4-32)51-29-35(48)26-45-21-15-42-16-22-45)33-5-11-39(12-6-33)52-30-36(49)27-46-23-17-43-18-24-46/h1-12,34-36,40-43,47-49H,13-30H2
InChIKeyUWVTVQJMRDSETJ-UHFFFAOYSA-N
MW718.94 g/mol
LogP0.80
Rot. Bonds18

About 1-[4-[bis[4-(2-hydroxy-3-piperazin-1-ylpropoxy)phenyl]methyl]phenoxy]-3-piperazin-1-ylpropan-2-ol

1-[4-[bis[4-(2-hydroxy-3-piperazin-1-ylpropoxy)phenyl]methyl]phenoxy]-3-piperazin-1-ylpropan-2-ol (PubChem CID 59029947) has the molecular formula C40H58N6O6 and a molecular weight of 718.94 g/mol. Its IUPAC name is 1-[4-[bis[4-(2-hydroxy-3-piperazin-1-ylpropoxy)phenyl]methyl]phenoxy]-3-piperazin-1-ylpropan-2-ol.

Molecular Properties

Compound Name1-[4-[bis[4-(2-hydroxy-3-piperazin-1-ylpropoxy)phenyl]methyl]phenoxy]-3-piperazin-1-ylpropan-2-ol
PubChem CID59029947
Molecular FormulaC40H58N6O6
Molecular Weight718.94 g/mol
Exact Mass718.44
IUPAC Name1-[4-[bis[4-(2-hydroxy-3-piperazin-1-ylpropoxy)phenyl]methyl]phenoxy]-3-piperazin-1-ylpropan-2-ol
SMILESOC(COc1ccc(C(c2ccc(OCC(O)CN3CCNCC3)cc2)c2ccc(OCC(O)CN3CCNCC3)cc2)cc1)CN1CCNCC1
InChIInChI=1S/C40H58N6O6/c47-34(25-44-19-13-41-14-20-44)28-50-37-7-1-31(2-8-37)40(32-3-9-38(10-4-32)51-29-35(48)26-45-21-15-42-16-22-45)33-5-11-39(12-6-33)52-30-36(49)27-46-23-17-43-18-24-46/h1-12,34-36,40-43,47-49H,13-30H2
InChIKeyUWVTVQJMRDSETJ-UHFFFAOYSA-N
XLogP0.80
TPSA134.19 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500718.94
LogP ≤ 50.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[bis[4-(2-hydroxy-3-piperazin-1-ylpropoxy)phenyl]methyl]phenoxy]-3-piperazin-1-ylpropan-2-ol?
The IUPAC name of 1-[4-[bis[4-(2-hydroxy-3-piperazin-1-ylpropoxy)phenyl]methyl]phenoxy]-3-piperazin-1-ylpropan-2-ol (CID 59029947) is 1-[4-[bis[4-(2-hydroxy-3-piperazin-1-ylpropoxy)phenyl]methyl]phenoxy]-3-piperazin-1-ylpropan-2-ol.
What is the SMILES notation for 1-[4-[bis[4-(2-hydroxy-3-piperazin-1-ylpropoxy)phenyl]methyl]phenoxy]-3-piperazin-1-ylpropan-2-ol?
The canonical SMILES for 1-[4-[bis[4-(2-hydroxy-3-piperazin-1-ylpropoxy)phenyl]methyl]phenoxy]-3-piperazin-1-ylpropan-2-ol is OC(COc1ccc(C(c2ccc(OCC(O)CN3CCNCC3)cc2)c2ccc(OCC(O)CN3CCNCC3)cc2)cc1)CN1CCNCC1.
What is the InChIKey of 1-[4-[bis[4-(2-hydroxy-3-piperazin-1-ylpropoxy)phenyl]methyl]phenoxy]-3-piperazin-1-ylpropan-2-ol?
The InChIKey is UWVTVQJMRDSETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H58N6O6/c47-34(25-44-19-13-41-14-20-44)28-50-37-7-1-31(2-8-37)40(32-3-9-38(10-4-32)51-29-35(48)26-45-21-15-42-16-22-45)33-5-11-39(12-6-33)52-30-36(49)27-46-23-17-43-18-24-46/h1-12,34-36,40-43,47-49H,13-30H2.
What are the key properties of 1-[4-[bis[4-(2-hydroxy-3-piperazin-1-ylpropoxy)phenyl]methyl]phenoxy]-3-piperazin-1-ylpropan-2-ol?
1-[4-[bis[4-(2-hydroxy-3-piperazin-1-ylpropoxy)phenyl]methyl]phenoxy]-3-piperazin-1-ylpropan-2-ol has a molecular weight of 718.94 g/mol, XLogP of 0.80, 18 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[bis[4-(2-hydroxy-3-piperazin-1-ylpropoxy)phenyl]methyl]phenoxy]-3-piperazin-1-ylpropan-2-ol is sourced from PubChem (CID 59029947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).