2-(4-hydroxyphenyl)-3-[5-[5-[[2-(4-hydroxyphenyl)-4-oxoquinazolin-3-yl]methyl]-3-methyltriazol-3-ium-1-yl]pentyl]quinazolin-4-one

C37H34N7O4+ — CID 137153606

IUPAC2-(4-hydroxyphenyl)-3-[5-[5-[[2-(4-hydroxyphenyl)-4-oxoquinazolin-3-yl]methyl]-3-methyltriazol-3-ium-1-yl]pentyl]quinazolin-4-one
SMILESC[n+]1cc(Cn2c(-c3ccc(O)cc3)nc3ccccc3c2=O)n(CCCCCn2c(-c3ccc(O)cc3)nc3ccccc3c2=O)n1
InChIInChI=1S/C37H33N7O4/c1-41-23-27(24-43-35(26-15-19-29(46)20-16-26)39-33-12-6-4-10-31(33)37(43)48)44(40-41)22-8-2-7-21-42-34(25-13-17-28(45)18-14-25)38-32-11-5-3-9-30(32)36(42)47/h3-6,9-20,23H,2,7-8,21-22,24H2,1H3,(H-,38,39,45,46,47,48)/p+1
InChIKeyYFNSXZAKPGELRJ-UHFFFAOYSA-O
MW640.72 g/mol
LogP4.79
Rot. Bonds10

About 2-(4-hydroxyphenyl)-3-[5-[5-[[2-(4-hydroxyphenyl)-4-oxoquinazolin-3-yl]methyl]-3-methyltriazol-3-ium-1-yl]pentyl]quinazolin-4-one

2-(4-hydroxyphenyl)-3-[5-[5-[[2-(4-hydroxyphenyl)-4-oxoquinazolin-3-yl]methyl]-3-methyltriazol-3-ium-1-yl]pentyl]quinazolin-4-one (PubChem CID 137153606) has the molecular formula C37H34N7O4+ and a molecular weight of 640.72 g/mol. Its IUPAC name is 2-(4-hydroxyphenyl)-3-[5-[5-[[2-(4-hydroxyphenyl)-4-oxoquinazolin-3-yl]methyl]-3-methyltriazol-3-ium-1-yl]pentyl]quinazolin-4-one.

Molecular Properties

Compound Name2-(4-hydroxyphenyl)-3-[5-[5-[[2-(4-hydroxyphenyl)-4-oxoquinazolin-3-yl]methyl]-3-methyltriazol-3-ium-1-yl]pentyl]quinazolin-4-one
PubChem CID137153606
Molecular FormulaC37H34N7O4+
Molecular Weight640.72 g/mol
Exact Mass640.27
IUPAC Name2-(4-hydroxyphenyl)-3-[5-[5-[[2-(4-hydroxyphenyl)-4-oxoquinazolin-3-yl]methyl]-3-methyltriazol-3-ium-1-yl]pentyl]quinazolin-4-one
SMILESC[n+]1cc(Cn2c(-c3ccc(O)cc3)nc3ccccc3c2=O)n(CCCCCn2c(-c3ccc(O)cc3)nc3ccccc3c2=O)n1
InChIInChI=1S/C37H33N7O4/c1-41-23-27(24-43-35(26-15-19-29(46)20-16-26)39-33-12-6-4-10-31(33)37(43)48)44(40-41)22-8-2-7-21-42-34(25-13-17-28(45)18-14-25)38-32-11-5-3-9-30(32)36(42)47/h3-6,9-20,23H,2,7-8,21-22,24H2,1H3,(H-,38,39,45,46,47,48)/p+1
InChIKeyYFNSXZAKPGELRJ-UHFFFAOYSA-O
XLogP4.79
TPSA131.94 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.72
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxyphenyl)-3-[5-[5-[[2-(4-hydroxyphenyl)-4-oxoquinazolin-3-yl]methyl]-3-methyltriazol-3-ium-1-yl]pentyl]quinazolin-4-one?
The IUPAC name of 2-(4-hydroxyphenyl)-3-[5-[5-[[2-(4-hydroxyphenyl)-4-oxoquinazolin-3-yl]methyl]-3-methyltriazol-3-ium-1-yl]pentyl]quinazolin-4-one (CID 137153606) is 2-(4-hydroxyphenyl)-3-[5-[5-[[2-(4-hydroxyphenyl)-4-oxoquinazolin-3-yl]methyl]-3-methyltriazol-3-ium-1-yl]pentyl]quinazolin-4-one.
What is the SMILES notation for 2-(4-hydroxyphenyl)-3-[5-[5-[[2-(4-hydroxyphenyl)-4-oxoquinazolin-3-yl]methyl]-3-methyltriazol-3-ium-1-yl]pentyl]quinazolin-4-one?
The canonical SMILES for 2-(4-hydroxyphenyl)-3-[5-[5-[[2-(4-hydroxyphenyl)-4-oxoquinazolin-3-yl]methyl]-3-methyltriazol-3-ium-1-yl]pentyl]quinazolin-4-one is C[n+]1cc(Cn2c(-c3ccc(O)cc3)nc3ccccc3c2=O)n(CCCCCn2c(-c3ccc(O)cc3)nc3ccccc3c2=O)n1.
What is the InChIKey of 2-(4-hydroxyphenyl)-3-[5-[5-[[2-(4-hydroxyphenyl)-4-oxoquinazolin-3-yl]methyl]-3-methyltriazol-3-ium-1-yl]pentyl]quinazolin-4-one?
The InChIKey is YFNSXZAKPGELRJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H33N7O4/c1-41-23-27(24-43-35(26-15-19-29(46)20-16-26)39-33-12-6-4-10-31(33)37(43)48)44(40-41)22-8-2-7-21-42-34(25-13-17-28(45)18-14-25)38-32-11-5-3-9-30(32)36(42)47/h3-6,9-20,23H,2,7-8,21-22,24H2,1H3,(H-,38,39,45,46,47,48)/p+1.
What are the key properties of 2-(4-hydroxyphenyl)-3-[5-[5-[[2-(4-hydroxyphenyl)-4-oxoquinazolin-3-yl]methyl]-3-methyltriazol-3-ium-1-yl]pentyl]quinazolin-4-one?
2-(4-hydroxyphenyl)-3-[5-[5-[[2-(4-hydroxyphenyl)-4-oxoquinazolin-3-yl]methyl]-3-methyltriazol-3-ium-1-yl]pentyl]quinazolin-4-one has a molecular weight of 640.72 g/mol, XLogP of 4.79, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxyphenyl)-3-[5-[5-[[2-(4-hydroxyphenyl)-4-oxoquinazolin-3-yl]methyl]-3-methyltriazol-3-ium-1-yl]pentyl]quinazolin-4-one is sourced from PubChem (CID 137153606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).