[3-[4-oxo-3-[[3-[[4-oxo-2-(3-sulfooxyphenyl)quinazolin-3-yl]methyl]phenyl]methyl]quinazolin-2-yl]phenyl] hydrogen sulfate

C36H26N4O10S2 — CID 171348774

IUPAC[3-[4-oxo-3-[[3-[[4-oxo-2-(3-sulfooxyphenyl)quinazolin-3-yl]methyl]phenyl]methyl]quinazolin-2-yl]phenyl] hydrogen sulfate
SMILESO=c1c2ccccc2nc(-c2cccc(OS(=O)(=O)O)c2)n1Cc1cccc(Cn2c(-c3cccc(OS(=O)(=O)O)c3)nc3ccccc3c2=O)c1
InChIInChI=1S/C36H26N4O10S2/c41-35-29-14-1-3-16-31(29)37-33(25-10-6-12-27(19-25)49-51(43,44)45)39(35)21-23-8-5-9-24(18-23)22-40-34(38-32-17-4-2-15-30(32)36(40)42)26-11-7-13-28(20-26)50-52(46,47)48/h1-20H,21-22H2,(H,43,44,45)(H,46,47,48)
InChIKeyQLZLSMQIONHUDI-UHFFFAOYSA-N
MW738.76 g/mol
LogP4.90
Rot. Bonds10

About [3-[4-oxo-3-[[3-[[4-oxo-2-(3-sulfooxyphenyl)quinazolin-3-yl]methyl]phenyl]methyl]quinazolin-2-yl]phenyl] hydrogen sulfate

[3-[4-oxo-3-[[3-[[4-oxo-2-(3-sulfooxyphenyl)quinazolin-3-yl]methyl]phenyl]methyl]quinazolin-2-yl]phenyl] hydrogen sulfate (PubChem CID 171348774) has the molecular formula C36H26N4O10S2 and a molecular weight of 738.76 g/mol. Its IUPAC name is [3-[4-oxo-3-[[3-[[4-oxo-2-(3-sulfooxyphenyl)quinazolin-3-yl]methyl]phenyl]methyl]quinazolin-2-yl]phenyl] hydrogen sulfate.

Molecular Properties

Compound Name[3-[4-oxo-3-[[3-[[4-oxo-2-(3-sulfooxyphenyl)quinazolin-3-yl]methyl]phenyl]methyl]quinazolin-2-yl]phenyl] hydrogen sulfate
PubChem CID171348774
Molecular FormulaC36H26N4O10S2
Molecular Weight738.76 g/mol
Exact Mass738.11
IUPAC Name[3-[4-oxo-3-[[3-[[4-oxo-2-(3-sulfooxyphenyl)quinazolin-3-yl]methyl]phenyl]methyl]quinazolin-2-yl]phenyl] hydrogen sulfate
SMILESO=c1c2ccccc2nc(-c2cccc(OS(=O)(=O)O)c2)n1Cc1cccc(Cn2c(-c3cccc(OS(=O)(=O)O)c3)nc3ccccc3c2=O)c1
InChIInChI=1S/C36H26N4O10S2/c41-35-29-14-1-3-16-31(29)37-33(25-10-6-12-27(19-25)49-51(43,44)45)39(35)21-23-8-5-9-24(18-23)22-40-34(38-32-17-4-2-15-30(32)36(40)42)26-11-7-13-28(20-26)50-52(46,47)48/h1-20H,21-22H2,(H,43,44,45)(H,46,47,48)
InChIKeyQLZLSMQIONHUDI-UHFFFAOYSA-N
XLogP4.90
TPSA196.98 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.76
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [3-[4-oxo-3-[[3-[[4-oxo-2-(3-sulfooxyphenyl)quinazolin-3-yl]methyl]phenyl]methyl]quinazolin-2-yl]phenyl] hydrogen sulfate with MolForge

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Related Compounds

[3-[4-oxo-3-[[1-[4-[4-oxo-2-(3-sulfooxyphenyl)quinazolin-3-yl]butyl]triazol-4-yl]methyl]quinazolin-2-yl]phenyl] acetate
CID 71600678
[4-[4-oxo-3-[6-[4-oxo-2-(4-sulfooxyphenyl)quinazolin-3-yl]hexyl]quinazolin-2-yl]phenyl] hydrogen sulfate
CID 171345321
3-[(4-chlorophenyl)methyl]-2-(3,5-dimethoxyphenyl)quinazolin-4-one
CID 46083232
[4-[4-oxo-3-[[1-[4-[4-oxo-2-(4-sulfooxyphenyl)quinazolin-3-yl]butyl]triazol-4-yl]methyl]quinazolin-2-yl]phenyl] hydrogen sulfate
CID 71601065
[4-[4-oxo-3-[5-[3-[[4-oxo-2-(4-sulfooxyphenyl)quinazolin-3-yl]methyl]-1H-diazet-2-yl]pentyl]quinazolin-2-yl]phenyl] hydrogen sulfate
CID 90143276
2-(4-methylphenyl)-3-[(4-methylphenyl)methyl]quinazolin-4-one
CID 17036011
[4-[4-oxo-3-[5-[4-[[4-oxo-2-(4-sulfooxyphenyl)quinazolin-3-yl]methyl]triazol-1-yl]pentyl]quinazolin-2-yl]phenyl] hydrogen sulfate
CID 71601067
3-[[3-(aminomethyl)phenyl]methyl]-7-chloro-2-phenylquinazolin-4-one
CID 22484847
3-benzyl-2-phenylpyrido[4,3-d]pyrimidin-4-one
CID 134850585
3-[(3-methoxyphenyl)methyl]-4-oxoquinazoline-2-carboxamide
CID 68724550
3-(2-hydroxyethyl)-2-phenylquinazolin-4-one
CID 854542
[2-methoxy-4-[3-[[1-[4-[2-(3-methoxy-4-sulfooxyphenyl)-4-oxoquinazolin-3-yl]butyl]triazol-4-yl]methyl]-4-oxoquinazolin-2-yl]phenyl] hydrogen sulfate
CID 71600941

Frequently Asked Questions

What is the IUPAC name of [3-[4-oxo-3-[[3-[[4-oxo-2-(3-sulfooxyphenyl)quinazolin-3-yl]methyl]phenyl]methyl]quinazolin-2-yl]phenyl] hydrogen sulfate?
The IUPAC name of [3-[4-oxo-3-[[3-[[4-oxo-2-(3-sulfooxyphenyl)quinazolin-3-yl]methyl]phenyl]methyl]quinazolin-2-yl]phenyl] hydrogen sulfate (CID 171348774) is [3-[4-oxo-3-[[3-[[4-oxo-2-(3-sulfooxyphenyl)quinazolin-3-yl]methyl]phenyl]methyl]quinazolin-2-yl]phenyl] hydrogen sulfate.
What is the SMILES notation for [3-[4-oxo-3-[[3-[[4-oxo-2-(3-sulfooxyphenyl)quinazolin-3-yl]methyl]phenyl]methyl]quinazolin-2-yl]phenyl] hydrogen sulfate?
The canonical SMILES for [3-[4-oxo-3-[[3-[[4-oxo-2-(3-sulfooxyphenyl)quinazolin-3-yl]methyl]phenyl]methyl]quinazolin-2-yl]phenyl] hydrogen sulfate is O=c1c2ccccc2nc(-c2cccc(OS(=O)(=O)O)c2)n1Cc1cccc(Cn2c(-c3cccc(OS(=O)(=O)O)c3)nc3ccccc3c2=O)c1.
What is the InChIKey of [3-[4-oxo-3-[[3-[[4-oxo-2-(3-sulfooxyphenyl)quinazolin-3-yl]methyl]phenyl]methyl]quinazolin-2-yl]phenyl] hydrogen sulfate?
The InChIKey is QLZLSMQIONHUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26N4O10S2/c41-35-29-14-1-3-16-31(29)37-33(25-10-6-12-27(19-25)49-51(43,44)45)39(35)21-23-8-5-9-24(18-23)22-40-34(38-32-17-4-2-15-30(32)36(40)42)26-11-7-13-28(20-26)50-52(46,47)48/h1-20H,21-22H2,(H,43,44,45)(H,46,47,48).
What are the key properties of [3-[4-oxo-3-[[3-[[4-oxo-2-(3-sulfooxyphenyl)quinazolin-3-yl]methyl]phenyl]methyl]quinazolin-2-yl]phenyl] hydrogen sulfate?
[3-[4-oxo-3-[[3-[[4-oxo-2-(3-sulfooxyphenyl)quinazolin-3-yl]methyl]phenyl]methyl]quinazolin-2-yl]phenyl] hydrogen sulfate has a molecular weight of 738.76 g/mol, XLogP of 4.90, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-oxo-3-[[3-[[4-oxo-2-(3-sulfooxyphenyl)quinazolin-3-yl]methyl]phenyl]methyl]quinazolin-2-yl]phenyl] hydrogen sulfate is sourced from PubChem (CID 171348774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).