[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

C37H33N7O12S2 — CID 71600941

IUPAC[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
SMILESCOc1cc(-c2nc3ccccc3c(=O)n2CCCCn2cc(Cn3c(-c4ccc(OS(=O)(=O)O)c(OC)c4)nc4ccccc4c3=O)nn2)ccc1OS(=O)(=O)O
InChIInChI=1S/C37H33N7O12S2/c1-53-32-19-23(13-15-30(32)55-57(47,48)49)34-38-28-11-5-3-9-26(28)36(45)43(34)18-8-7-17-42-21-25(40-41-42)22-44-35(39-29-12-6-4-10-27(29)37(44)46)24-14-16-31(33(20-24)54-2)56-58(50,51)52/h3-6,9-16,19-21H,7-8,17-18,22H2,1-2H3,(H,47,48,49)(H,50,51,52)
InChIKeyUROYODKIYSAVIH-UHFFFAOYSA-N
MW831.84 g/mol
LogP3.94
Rot. Bonds15

About [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

[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 (PubChem CID 71600941) has the molecular formula C37H33N7O12S2 and a molecular weight of 831.84 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID71600941
Molecular FormulaC37H33N7O12S2
Molecular Weight831.84 g/mol
Exact Mass831.16
IUPAC Name[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
SMILESCOc1cc(-c2nc3ccccc3c(=O)n2CCCCn2cc(Cn3c(-c4ccc(OS(=O)(=O)O)c(OC)c4)nc4ccccc4c3=O)nn2)ccc1OS(=O)(=O)O
InChIInChI=1S/C37H33N7O12S2/c1-53-32-19-23(13-15-30(32)55-57(47,48)49)34-38-28-11-5-3-9-26(28)36(45)43(34)18-8-7-17-42-21-25(40-41-42)22-44-35(39-29-12-6-4-10-27(29)37(44)46)24-14-16-31(33(20-24)54-2)56-58(50,51)52/h3-6,9-16,19-21H,7-8,17-18,22H2,1-2H3,(H,47,48,49)(H,50,51,52)
InChIKeyUROYODKIYSAVIH-UHFFFAOYSA-N
XLogP3.94
TPSA246.15 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.84
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COc1cc(-c2nc3ccccc3c(=O)n2CCCCn2cc(Cn3c(-c4ccc(OS(=O)(=O)O)c(OC)c4)nc4ccccc4c3=O)nn2)ccc1OS(=O)(=O)O.
What is the InChIKey of [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?
The InChIKey is UROYODKIYSAVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33N7O12S2/c1-53-32-19-23(13-15-30(32)55-57(47,48)49)34-38-28-11-5-3-9-26(28)36(45)43(34)18-8-7-17-42-21-25(40-41-42)22-44-35(39-29-12-6-4-10-27(29)37(44)46)24-14-16-31(33(20-24)54-2)56-58(50,51)52/h3-6,9-16,19-21H,7-8,17-18,22H2,1-2H3,(H,47,48,49)(H,50,51,52).
What are the key properties of [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?
[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 has a molecular weight of 831.84 g/mol, XLogP of 3.94, 15 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 71600941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).