[4-[[1-[[(2S,4R)-4-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazol-4-ium-4-yl]methyl]phenyl] 2,2-dimethylpropanoate

C37H42Cl2N5O6+ — CID 101195713

IUPAC[4-[[1-[[(2S,4R)-4-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazol-4-ium-4-yl]methyl]phenyl] 2,2-dimethylpropanoate
SMILESCC(=O)N1CCN(c2ccc(OC[C@@H]3CO[C@@](Cn4c[n+](Cc5ccc(OC(=O)C(C)(C)C)cc5)cn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIInChI=1S/C37H42Cl2N5O6/c1-26(45)42-15-17-43(18-16-42)29-8-12-30(13-9-29)47-21-32-22-48-37(50-32,33-14-7-28(38)19-34(33)39)23-44-25-41(24-40-44)20-27-5-10-31(11-6-27)49-35(46)36(2,3)4/h5-14,19,24-25,32H,15-18,20-23H2,1-4H3/q+1/t32-,37-/m1/s1
InChIKeyCOGJGVDDZCKHEJ-WECIHKQLSA-N
MW723.68 g/mol
LogP5.49
Rot. Bonds10

About [4-[[1-[[(2S,4R)-4-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazol-4-ium-4-yl]methyl]phenyl] 2,2-dimethylpropanoate

[4-[[1-[[(2S,4R)-4-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazol-4-ium-4-yl]methyl]phenyl] 2,2-dimethylpropanoate (PubChem CID 101195713) has the molecular formula C37H42Cl2N5O6+ and a molecular weight of 723.68 g/mol. Its IUPAC name is [4-[[1-[[(2S,4R)-4-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazol-4-ium-4-yl]methyl]phenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[[1-[[(2S,4R)-4-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazol-4-ium-4-yl]methyl]phenyl] 2,2-dimethylpropanoate
PubChem CID101195713
Molecular FormulaC37H42Cl2N5O6+
Molecular Weight723.68 g/mol
Exact Mass722.25
IUPAC Name[4-[[1-[[(2S,4R)-4-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazol-4-ium-4-yl]methyl]phenyl] 2,2-dimethylpropanoate
SMILESCC(=O)N1CCN(c2ccc(OC[C@@H]3CO[C@@](Cn4c[n+](Cc5ccc(OC(=O)C(C)(C)C)cc5)cn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIInChI=1S/C37H42Cl2N5O6/c1-26(45)42-15-17-43(18-16-42)29-8-12-30(13-9-29)47-21-32-22-48-37(50-32,33-14-7-28(38)19-34(33)39)23-44-25-41(24-40-44)20-27-5-10-31(11-6-27)49-35(46)36(2,3)4/h5-14,19,24-25,32H,15-18,20-23H2,1-4H3/q+1/t32-,37-/m1/s1
InChIKeyCOGJGVDDZCKHEJ-WECIHKQLSA-N
XLogP5.49
TPSA99.24 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.68
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [4-[[1-[[(2S,4R)-4-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazol-4-ium-4-yl]methyl]phenyl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

Itraconazole
CID 55283
Itrizole
CID 3793
Terconazole
CID 441383
Terconazole (USAN:USP:INN:BAN)
CID 480953
Orungal
CID 6917738
itraconazole, (S)-(+)-
CID 14179008
4-(4-(4-(4-((2-(2,4-Dichlorophenyl)-2-((1H-1,2,4-triazol-1-yl)methyl)-1,3-dioxolan-4-yl)methoxy)phenyl)piperazin-1-yl)phenyl)-2-(3-hydroxybutan-2-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 108222
rel-4-[4-[4-[4-[[(2R,4S)-2-(2,4-Dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1-piperazinyl]phen yl]-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 14349865
Itraconazole, (S)-(-)-
CID 24867300
Itraconazole, (R)-(-)-
CID 9961741
Des-(1-(sec-butyl)-1H-1,2,4-triazol-5(4H)-one) Itraconazole
CID 12877049
2-[(2S)-butan-2-yl]-4-[4-[4-[4-[[(2S,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
CID 14179009

Frequently Asked Questions

What is the IUPAC name of [4-[[1-[[(2S,4R)-4-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazol-4-ium-4-yl]methyl]phenyl] 2,2-dimethylpropanoate?
The IUPAC name of [4-[[1-[[(2S,4R)-4-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazol-4-ium-4-yl]methyl]phenyl] 2,2-dimethylpropanoate (CID 101195713) is [4-[[1-[[(2S,4R)-4-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazol-4-ium-4-yl]methyl]phenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[[1-[[(2S,4R)-4-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazol-4-ium-4-yl]methyl]phenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-[[1-[[(2S,4R)-4-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazol-4-ium-4-yl]methyl]phenyl] 2,2-dimethylpropanoate is CC(=O)N1CCN(c2ccc(OC[C@@H]3CO[C@@](Cn4c[n+](Cc5ccc(OC(=O)C(C)(C)C)cc5)cn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1.
What is the InChIKey of [4-[[1-[[(2S,4R)-4-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazol-4-ium-4-yl]methyl]phenyl] 2,2-dimethylpropanoate?
The InChIKey is COGJGVDDZCKHEJ-WECIHKQLSA-N. The full InChI is InChI=1S/C37H42Cl2N5O6/c1-26(45)42-15-17-43(18-16-42)29-8-12-30(13-9-29)47-21-32-22-48-37(50-32,33-14-7-28(38)19-34(33)39)23-44-25-41(24-40-44)20-27-5-10-31(11-6-27)49-35(46)36(2,3)4/h5-14,19,24-25,32H,15-18,20-23H2,1-4H3/q+1/t32-,37-/m1/s1.
What are the key properties of [4-[[1-[[(2S,4R)-4-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazol-4-ium-4-yl]methyl]phenyl] 2,2-dimethylpropanoate?
[4-[[1-[[(2S,4R)-4-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazol-4-ium-4-yl]methyl]phenyl] 2,2-dimethylpropanoate has a molecular weight of 723.68 g/mol, XLogP of 5.49, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[1-[[(2S,4R)-4-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazol-4-ium-4-yl]methyl]phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 101195713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).