[hydroxy-[8-(4-methylpiperazin-1-yl)-4-oxochromen-2-yl]methylidene]-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]azanium

C26H32N5O5S+ — CID 163860498

IUPAC[hydroxy-[8-(4-methylpiperazin-1-yl)-4-oxochromen-2-yl]methylidene]-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]azanium
SMILESCN1CCN(c2cccc3c(=O)cc(/C(O)=[NH+]/c4ccc(N5CCN(S(C)(=O)=O)CC5)cc4)oc23)CC1
InChIInChI=1S/C26H31N5O5S/c1-28-10-12-30(13-11-28)22-5-3-4-21-23(32)18-24(36-25(21)22)26(33)27-19-6-8-20(9-7-19)29-14-16-31(17-15-29)37(2,34)35/h3-9,18H,10-17H2,1-2H3,(H,27,33)/p+1
InChIKeyPCCGRZHBZYAMQG-UHFFFAOYSA-O
MW526.64 g/mol
LogP0.34
Rot. Bonds5

About [hydroxy-[8-(4-methylpiperazin-1-yl)-4-oxochromen-2-yl]methylidene]-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]azanium

[hydroxy-[8-(4-methylpiperazin-1-yl)-4-oxochromen-2-yl]methylidene]-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]azanium (PubChem CID 163860498) has the molecular formula C26H32N5O5S+ and a molecular weight of 526.64 g/mol. Its IUPAC name is [hydroxy-[8-(4-methylpiperazin-1-yl)-4-oxochromen-2-yl]methylidene]-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]azanium.

Molecular Properties

Compound Name[hydroxy-[8-(4-methylpiperazin-1-yl)-4-oxochromen-2-yl]methylidene]-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]azanium
PubChem CID163860498
Molecular FormulaC26H32N5O5S+
Molecular Weight526.64 g/mol
Exact Mass526.21
IUPAC Name[hydroxy-[8-(4-methylpiperazin-1-yl)-4-oxochromen-2-yl]methylidene]-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]azanium
SMILESCN1CCN(c2cccc3c(=O)cc(/C(O)=[NH+]/c4ccc(N5CCN(S(C)(=O)=O)CC5)cc4)oc23)CC1
InChIInChI=1S/C26H31N5O5S/c1-28-10-12-30(13-11-28)22-5-3-4-21-23(32)18-24(36-25(21)22)26(33)27-19-6-8-20(9-7-19)29-14-16-31(17-15-29)37(2,34)35/h3-9,18H,10-17H2,1-2H3,(H,27,33)/p+1
InChIKeyPCCGRZHBZYAMQG-UHFFFAOYSA-O
XLogP0.34
TPSA111.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.64
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze [hydroxy-[8-(4-methylpiperazin-1-yl)-4-oxochromen-2-yl]methylidene]-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-methyl-4-morpholin-4-ylphenyl)-8-(4-methylpiperazin-1-yl)-4-oxochromene-2-carboxamide
CID 91569187
tert-butyl 4-[4-[[8-(4-methylpiperazin-1-yl)-4-oxochromene-2-carbonyl]amino]phenyl]piperazine-1-carboxylate
CID 23533373
N-(2-methoxy-4-morpholin-4-ylphenyl)-8-(4-methylpiperazin-1-yl)-4-oxochromene-2-carboxamide
CID 23533346
3-(4-methylsulfonylpiperazin-1-yl)phenol
CID 640050
6-chloro-8-(4-methylpiperazin-1-yl)-4-oxochromene-2-carboxylic acid
CID 22142205
6-ethoxy-8-(4-methylpiperazin-1-yl)-N-(4-morpholin-4-ylphenyl)-4-oxochromene-2-carboxamide
CID 23533300
6-methoxy-8-(4-methyl-1,4-diazepan-1-yl)-4-oxochromene-2-carboxylic acid;hydrochloride
CID 69269151
6-methoxy-8-(4-methyl-1,4-diazepan-1-yl)-N-(4-morpholin-4-ylphenyl)-4-oxochromene-2-carboxamide
CID 23533312
2-amino-3-(4-methylsulfonylpiperazin-1-yl)benzoic acid
CID 115546018
1-[4-(4-butylsulfonylpiperazin-1-yl)phenyl]-4-methylpiperazine
CID 113079193
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylsulfonylpiperazine
CID 110363942
6-(4-methylsulfonylpiperazin-1-yl)naphthalen-2-ol
CID 67206897

Frequently Asked Questions

What is the IUPAC name of [hydroxy-[8-(4-methylpiperazin-1-yl)-4-oxochromen-2-yl]methylidene]-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]azanium?
The IUPAC name of [hydroxy-[8-(4-methylpiperazin-1-yl)-4-oxochromen-2-yl]methylidene]-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]azanium (CID 163860498) is [hydroxy-[8-(4-methylpiperazin-1-yl)-4-oxochromen-2-yl]methylidene]-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]azanium.
What is the SMILES notation for [hydroxy-[8-(4-methylpiperazin-1-yl)-4-oxochromen-2-yl]methylidene]-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]azanium?
The canonical SMILES for [hydroxy-[8-(4-methylpiperazin-1-yl)-4-oxochromen-2-yl]methylidene]-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]azanium is CN1CCN(c2cccc3c(=O)cc(/C(O)=[NH+]/c4ccc(N5CCN(S(C)(=O)=O)CC5)cc4)oc23)CC1.
What is the InChIKey of [hydroxy-[8-(4-methylpiperazin-1-yl)-4-oxochromen-2-yl]methylidene]-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]azanium?
The InChIKey is PCCGRZHBZYAMQG-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H31N5O5S/c1-28-10-12-30(13-11-28)22-5-3-4-21-23(32)18-24(36-25(21)22)26(33)27-19-6-8-20(9-7-19)29-14-16-31(17-15-29)37(2,34)35/h3-9,18H,10-17H2,1-2H3,(H,27,33)/p+1.
What are the key properties of [hydroxy-[8-(4-methylpiperazin-1-yl)-4-oxochromen-2-yl]methylidene]-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]azanium?
[hydroxy-[8-(4-methylpiperazin-1-yl)-4-oxochromen-2-yl]methylidene]-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]azanium has a molecular weight of 526.64 g/mol, XLogP of 0.34, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [hydroxy-[8-(4-methylpiperazin-1-yl)-4-oxochromen-2-yl]methylidene]-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]azanium is sourced from PubChem (CID 163860498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).