3-hydroxy-4-[[5-(C-hydroxycarbonimidoyl)-2-methoxyphenyl]diazenyl]-N-(4-hydroxy-2-methylquinazolin-6-yl)naphthalene-2-carboximidic acid

C28H22N6O5 — CID 136888463

IUPAC3-hydroxy-4-[[5-(C-hydroxycarbonimidoyl)-2-methoxyphenyl]diazenyl]-N-(4-hydroxy-2-methylquinazolin-6-yl)naphthalene-2-carboximidic acid
SMILES[H]/N=C(\O)c1ccc(OC)c(/N=N/c2c(O)c(/C(O)=N/c3ccc4nc(C)nc(O)c4c3)cc3ccccc23)c1
InChIInChI=1S/C28H22N6O5/c1-14-30-21-9-8-17(13-19(21)27(37)31-14)32-28(38)20-11-15-5-3-4-6-18(15)24(25(20)35)34-33-22-12-16(26(29)36)7-10-23(22)39-2/h3-13,35H,1-2H3,(H2,29,36)(H,32,38)(H,30,31,37)/b34-33+
InChIKeyJSVJFSMFKJZNFF-JEIPZWNWSA-N
MW522.52 g/mol
LogP6.45
Rot. Bonds6

About 3-hydroxy-4-[[5-(C-hydroxycarbonimidoyl)-2-methoxyphenyl]diazenyl]-N-(4-hydroxy-2-methylquinazolin-6-yl)naphthalene-2-carboximidic acid

3-hydroxy-4-[[5-(C-hydroxycarbonimidoyl)-2-methoxyphenyl]diazenyl]-N-(4-hydroxy-2-methylquinazolin-6-yl)naphthalene-2-carboximidic acid (PubChem CID 136888463) has the molecular formula C28H22N6O5 and a molecular weight of 522.52 g/mol. Its IUPAC name is 3-hydroxy-4-[[5-(C-hydroxycarbonimidoyl)-2-methoxyphenyl]diazenyl]-N-(4-hydroxy-2-methylquinazolin-6-yl)naphthalene-2-carboximidic acid.

Molecular Properties

Compound Name3-hydroxy-4-[[5-(C-hydroxycarbonimidoyl)-2-methoxyphenyl]diazenyl]-N-(4-hydroxy-2-methylquinazolin-6-yl)naphthalene-2-carboximidic acid
PubChem CID136888463
Molecular FormulaC28H22N6O5
Molecular Weight522.52 g/mol
Exact Mass522.17
IUPAC Name3-hydroxy-4-[[5-(C-hydroxycarbonimidoyl)-2-methoxyphenyl]diazenyl]-N-(4-hydroxy-2-methylquinazolin-6-yl)naphthalene-2-carboximidic acid
SMILES[H]/N=C(\O)c1ccc(OC)c(/N=N/c2c(O)c(/C(O)=N/c3ccc4nc(C)nc(O)c4c3)cc3ccccc23)c1
InChIInChI=1S/C28H22N6O5/c1-14-30-21-9-8-17(13-19(21)27(37)31-14)32-28(38)20-11-15-5-3-4-6-18(15)24(25(20)35)34-33-22-12-16(26(29)36)7-10-23(22)39-2/h3-13,35H,1-2H3,(H2,29,36)(H,32,38)(H,30,31,37)/b34-33+
InChIKeyJSVJFSMFKJZNFF-JEIPZWNWSA-N
XLogP6.45
TPSA176.86 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.52
LogP ≤ 56.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-[1-Hydroxy-1-(4-methoxyphenyl)ethyl]quinazolin-2-yl]phenol
CID 156022212
1-[[6-Methoxy-2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]diazenyl]naphthalen-2-ol;1-[(6-methyl-2-pyridinyl)diazenyl]naphthalen-2-ol;ZINC
CID 135718538
1-[[7-(Hydroxymethyl)-6-methoxyquinazolin-4-yl]amino]naphthalen-2-ol
CID 23569353
2-(6-methoxynaphthalen-2-yl)-N-(3-methylphenyl)quinazolin-4-amine
CID 117825073
2-(3-methoxynaphthalen-2-yl)-N-(3-methylphenyl)quinazolin-4-amine
CID 117825228
2-(4-Anthracen-9-yl-6-methoxypyrimidin-2-yl)benzene-1,3,5-triol
CID 164768259
2-(4-Anthracen-2-yl-6-methoxypyrimidin-2-yl)benzene-1,3,5-triol
CID 164768852
2-[4-(2,3,5-Trimethylphenoxy)-2-quinazolinyl]phenol
CID 2012422
1-[(E)-C-(6-methoxy-2-phenylpyrimidin-4-yl)carbonohydrazonoyl]naphthalen-2-ol
CID 135801726
3-hydroxy-N-(2-hydroxy-3H-benzimidazol-5-yl)-4-[[5-(C-hydroxy-N-phenylcarbonimidoyl)-2-methoxyphenyl]diazenyl]naphthalene-2-carboximidic acid
CID 136823060

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[[5-(C-hydroxycarbonimidoyl)-2-methoxyphenyl]diazenyl]-N-(4-hydroxy-2-methylquinazolin-6-yl)naphthalene-2-carboximidic acid?
The IUPAC name of 3-hydroxy-4-[[5-(C-hydroxycarbonimidoyl)-2-methoxyphenyl]diazenyl]-N-(4-hydroxy-2-methylquinazolin-6-yl)naphthalene-2-carboximidic acid (CID 136888463) is 3-hydroxy-4-[[5-(C-hydroxycarbonimidoyl)-2-methoxyphenyl]diazenyl]-N-(4-hydroxy-2-methylquinazolin-6-yl)naphthalene-2-carboximidic acid.
What is the SMILES notation for 3-hydroxy-4-[[5-(C-hydroxycarbonimidoyl)-2-methoxyphenyl]diazenyl]-N-(4-hydroxy-2-methylquinazolin-6-yl)naphthalene-2-carboximidic acid?
The canonical SMILES for 3-hydroxy-4-[[5-(C-hydroxycarbonimidoyl)-2-methoxyphenyl]diazenyl]-N-(4-hydroxy-2-methylquinazolin-6-yl)naphthalene-2-carboximidic acid is [H]/N=C(\O)c1ccc(OC)c(/N=N/c2c(O)c(/C(O)=N/c3ccc4nc(C)nc(O)c4c3)cc3ccccc23)c1.
What is the InChIKey of 3-hydroxy-4-[[5-(C-hydroxycarbonimidoyl)-2-methoxyphenyl]diazenyl]-N-(4-hydroxy-2-methylquinazolin-6-yl)naphthalene-2-carboximidic acid?
The InChIKey is JSVJFSMFKJZNFF-JEIPZWNWSA-N. The full InChI is InChI=1S/C28H22N6O5/c1-14-30-21-9-8-17(13-19(21)27(37)31-14)32-28(38)20-11-15-5-3-4-6-18(15)24(25(20)35)34-33-22-12-16(26(29)36)7-10-23(22)39-2/h3-13,35H,1-2H3,(H2,29,36)(H,32,38)(H,30,31,37)/b34-33+.
What are the key properties of 3-hydroxy-4-[[5-(C-hydroxycarbonimidoyl)-2-methoxyphenyl]diazenyl]-N-(4-hydroxy-2-methylquinazolin-6-yl)naphthalene-2-carboximidic acid?
3-hydroxy-4-[[5-(C-hydroxycarbonimidoyl)-2-methoxyphenyl]diazenyl]-N-(4-hydroxy-2-methylquinazolin-6-yl)naphthalene-2-carboximidic acid has a molecular weight of 522.52 g/mol, XLogP of 6.45, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[[5-(C-hydroxycarbonimidoyl)-2-methoxyphenyl]diazenyl]-N-(4-hydroxy-2-methylquinazolin-6-yl)naphthalene-2-carboximidic acid is sourced from PubChem (CID 136888463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).