3-[4-[3-(2-aminooxyethyl)-4-[3-[3-[[5-(aminooxymethyl)-1-[(3-hydroxyphenyl)methyl]imidazol-4-yl]methyl]phenoxy]phenyl]piperazin-1-yl]phenyl]-5-[[5-(2-aminooxyethyl)-4-phenylimidazol-1-yl]methyl]phenol

C54H57N9O6 — CID 166735972

IUPAC3-[4-[3-(2-aminooxyethyl)-4-[3-[3-[[5-(aminooxymethyl)-1-[(3-hydroxyphenyl)methyl]imidazol-4-yl]methyl]phenoxy]phenyl]piperazin-1-yl]phenyl]-5-[[5-(2-aminooxyethyl)-4-phenylimidazol-1-yl]methyl]phenol
SMILESNOCCc1c(-c2ccccc2)ncn1Cc1cc(O)cc(-c2ccc(N3CCN(c4cccc(Oc5cccc(Cc6ncn(Cc7cccc(O)c7)c6CON)c5)c4)C(CCON)C3)cc2)c1
InChIInChI=1S/C54H57N9O6/c55-66-23-19-46-34-60(44-17-15-41(16-18-44)43-25-40(27-48(65)30-43)33-61-37-59-54(52(61)20-24-67-56)42-9-2-1-3-10-42)21-22-63(46)45-11-6-14-50(31-45)69-49-13-5-7-38(28-49)29-51-53(35-68-57)62(36-58-51)32-39-8-4-12-47(64)26-39/h1-18,25-28,30-31,36-37,46,64-65H,19-24,29,32-35,55-57H2
InChIKeyPXWOEPUDTXTTHQ-UHFFFAOYSA-N
MW928.11 g/mol
LogP8.10
Rot. Bonds20

About 3-[4-[3-(2-aminooxyethyl)-4-[3-[3-[[5-(aminooxymethyl)-1-[(3-hydroxyphenyl)methyl]imidazol-4-yl]methyl]phenoxy]phenyl]piperazin-1-yl]phenyl]-5-[[5-(2-aminooxyethyl)-4-phenylimidazol-1-yl]methyl]phenol

3-[4-[3-(2-aminooxyethyl)-4-[3-[3-[[5-(aminooxymethyl)-1-[(3-hydroxyphenyl)methyl]imidazol-4-yl]methyl]phenoxy]phenyl]piperazin-1-yl]phenyl]-5-[[5-(2-aminooxyethyl)-4-phenylimidazol-1-yl]methyl]phenol (PubChem CID 166735972) has the molecular formula C54H57N9O6 and a molecular weight of 928.11 g/mol. Its IUPAC name is 3-[4-[3-(2-aminooxyethyl)-4-[3-[3-[[5-(aminooxymethyl)-1-[(3-hydroxyphenyl)methyl]imidazol-4-yl]methyl]phenoxy]phenyl]piperazin-1-yl]phenyl]-5-[[5-(2-aminooxyethyl)-4-phenylimidazol-1-yl]methyl]phenol.

Molecular Properties

Compound Name3-[4-[3-(2-aminooxyethyl)-4-[3-[3-[[5-(aminooxymethyl)-1-[(3-hydroxyphenyl)methyl]imidazol-4-yl]methyl]phenoxy]phenyl]piperazin-1-yl]phenyl]-5-[[5-(2-aminooxyethyl)-4-phenylimidazol-1-yl]methyl]phenol
PubChem CID166735972
Molecular FormulaC54H57N9O6
Molecular Weight928.11 g/mol
Exact Mass927.44
IUPAC Name3-[4-[3-(2-aminooxyethyl)-4-[3-[3-[[5-(aminooxymethyl)-1-[(3-hydroxyphenyl)methyl]imidazol-4-yl]methyl]phenoxy]phenyl]piperazin-1-yl]phenyl]-5-[[5-(2-aminooxyethyl)-4-phenylimidazol-1-yl]methyl]phenol
SMILESNOCCc1c(-c2ccccc2)ncn1Cc1cc(O)cc(-c2ccc(N3CCN(c4cccc(Oc5cccc(Cc6ncn(Cc7cccc(O)c7)c6CON)c5)c4)C(CCON)C3)cc2)c1
InChIInChI=1S/C54H57N9O6/c55-66-23-19-46-34-60(44-17-15-41(16-18-44)43-25-40(27-48(65)30-43)33-61-37-59-54(52(61)20-24-67-56)42-9-2-1-3-10-42)21-22-63(46)45-11-6-14-50(31-45)69-49-13-5-7-38(28-49)29-51-53(35-68-57)62(36-58-51)32-39-8-4-12-47(64)26-39/h1-18,25-28,30-31,36-37,46,64-65H,19-24,29,32-35,55-57H2
InChIKeyPXWOEPUDTXTTHQ-UHFFFAOYSA-N
XLogP8.10
TPSA197.56 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500928.11
LogP ≤ 58.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[4-[3-(2-aminooxyethyl)-4-[3-[3-[[5-(aminooxymethyl)-1-[(3-hydroxyphenyl)methyl]imidazol-4-yl]methyl]phenoxy]phenyl]piperazin-1-yl]phenyl]-5-[[5-(2-aminooxyethyl)-4-phenylimidazol-1-yl]methyl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(2-aminooxyethyl)-4-[3-[3-[[5-(aminooxymethyl)-1-[(3-hydroxyphenyl)methyl]imidazol-4-yl]methyl]phenoxy]phenyl]piperazin-1-yl]phenyl]-5-[[5-(2-aminooxyethyl)-4-phenylimidazol-1-yl]methyl]phenol?
The IUPAC name of 3-[4-[3-(2-aminooxyethyl)-4-[3-[3-[[5-(aminooxymethyl)-1-[(3-hydroxyphenyl)methyl]imidazol-4-yl]methyl]phenoxy]phenyl]piperazin-1-yl]phenyl]-5-[[5-(2-aminooxyethyl)-4-phenylimidazol-1-yl]methyl]phenol (CID 166735972) is 3-[4-[3-(2-aminooxyethyl)-4-[3-[3-[[5-(aminooxymethyl)-1-[(3-hydroxyphenyl)methyl]imidazol-4-yl]methyl]phenoxy]phenyl]piperazin-1-yl]phenyl]-5-[[5-(2-aminooxyethyl)-4-phenylimidazol-1-yl]methyl]phenol.
What is the SMILES notation for 3-[4-[3-(2-aminooxyethyl)-4-[3-[3-[[5-(aminooxymethyl)-1-[(3-hydroxyphenyl)methyl]imidazol-4-yl]methyl]phenoxy]phenyl]piperazin-1-yl]phenyl]-5-[[5-(2-aminooxyethyl)-4-phenylimidazol-1-yl]methyl]phenol?
The canonical SMILES for 3-[4-[3-(2-aminooxyethyl)-4-[3-[3-[[5-(aminooxymethyl)-1-[(3-hydroxyphenyl)methyl]imidazol-4-yl]methyl]phenoxy]phenyl]piperazin-1-yl]phenyl]-5-[[5-(2-aminooxyethyl)-4-phenylimidazol-1-yl]methyl]phenol is NOCCc1c(-c2ccccc2)ncn1Cc1cc(O)cc(-c2ccc(N3CCN(c4cccc(Oc5cccc(Cc6ncn(Cc7cccc(O)c7)c6CON)c5)c4)C(CCON)C3)cc2)c1.
What is the InChIKey of 3-[4-[3-(2-aminooxyethyl)-4-[3-[3-[[5-(aminooxymethyl)-1-[(3-hydroxyphenyl)methyl]imidazol-4-yl]methyl]phenoxy]phenyl]piperazin-1-yl]phenyl]-5-[[5-(2-aminooxyethyl)-4-phenylimidazol-1-yl]methyl]phenol?
The InChIKey is PXWOEPUDTXTTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H57N9O6/c55-66-23-19-46-34-60(44-17-15-41(16-18-44)43-25-40(27-48(65)30-43)33-61-37-59-54(52(61)20-24-67-56)42-9-2-1-3-10-42)21-22-63(46)45-11-6-14-50(31-45)69-49-13-5-7-38(28-49)29-51-53(35-68-57)62(36-58-51)32-39-8-4-12-47(64)26-39/h1-18,25-28,30-31,36-37,46,64-65H,19-24,29,32-35,55-57H2.
What are the key properties of 3-[4-[3-(2-aminooxyethyl)-4-[3-[3-[[5-(aminooxymethyl)-1-[(3-hydroxyphenyl)methyl]imidazol-4-yl]methyl]phenoxy]phenyl]piperazin-1-yl]phenyl]-5-[[5-(2-aminooxyethyl)-4-phenylimidazol-1-yl]methyl]phenol?
3-[4-[3-(2-aminooxyethyl)-4-[3-[3-[[5-(aminooxymethyl)-1-[(3-hydroxyphenyl)methyl]imidazol-4-yl]methyl]phenoxy]phenyl]piperazin-1-yl]phenyl]-5-[[5-(2-aminooxyethyl)-4-phenylimidazol-1-yl]methyl]phenol has a molecular weight of 928.11 g/mol, XLogP of 8.10, 20 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(2-aminooxyethyl)-4-[3-[3-[[5-(aminooxymethyl)-1-[(3-hydroxyphenyl)methyl]imidazol-4-yl]methyl]phenoxy]phenyl]piperazin-1-yl]phenyl]-5-[[5-(2-aminooxyethyl)-4-phenylimidazol-1-yl]methyl]phenol is sourced from PubChem (CID 166735972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).