4-[[4-[5-[4-[2-[3-(C-hydroxy-N-methylcarbonimidoyl)-2-oxonaphthalen-1-ylidene]hydrazinyl]-3-methylphenyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]hydrazinylidene]-N-methyl-3-oxonaphthalene-2-carboximidic acid

C40H32N8O5 — CID 154734893

IUPAC4-[[4-[5-[4-[2-[3-(C-hydroxy-N-methylcarbonimidoyl)-2-oxonaphthalen-1-ylidene]hydrazinyl]-3-methylphenyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]hydrazinylidene]-N-methyl-3-oxonaphthalene-2-carboximidic acid
SMILESC/N=C(\O)C1=Cc2ccccc2C(=NNc2ccc(-c3nnc(-c4ccc(NN=C5C(=O)C(/C(O)=N/C)=Cc6ccccc65)c(C)c4)o3)cc2C)C1=O
InChIInChI=1S/C40H32N8O5/c1-21-17-25(13-15-31(21)43-45-33-27-11-7-5-9-23(27)19-29(35(33)49)37(51)41-3)39-47-48-40(53-39)26-14-16-32(22(2)18-26)44-46-34-28-12-8-6-10-24(28)20-30(36(34)50)38(52)42-4/h5-20,43-44H,1-4H3,(H,41,51)(H,42,52)
InChIKeyXBVZUEJCVJBVMR-UHFFFAOYSA-N
MW704.75 g/mol
LogP6.76
Rot. Bonds8

About 4-[[4-[5-[4-[2-[3-(C-hydroxy-N-methylcarbonimidoyl)-2-oxonaphthalen-1-ylidene]hydrazinyl]-3-methylphenyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]hydrazinylidene]-N-methyl-3-oxonaphthalene-2-carboximidic acid

4-[[4-[5-[4-[2-[3-(C-hydroxy-N-methylcarbonimidoyl)-2-oxonaphthalen-1-ylidene]hydrazinyl]-3-methylphenyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]hydrazinylidene]-N-methyl-3-oxonaphthalene-2-carboximidic acid (PubChem CID 154734893) has the molecular formula C40H32N8O5 and a molecular weight of 704.75 g/mol. Its IUPAC name is 4-[[4-[5-[4-[2-[3-(C-hydroxy-N-methylcarbonimidoyl)-2-oxonaphthalen-1-ylidene]hydrazinyl]-3-methylphenyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]hydrazinylidene]-N-methyl-3-oxonaphthalene-2-carboximidic acid.

Molecular Properties

Compound Name4-[[4-[5-[4-[2-[3-(C-hydroxy-N-methylcarbonimidoyl)-2-oxonaphthalen-1-ylidene]hydrazinyl]-3-methylphenyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]hydrazinylidene]-N-methyl-3-oxonaphthalene-2-carboximidic acid
PubChem CID154734893
Molecular FormulaC40H32N8O5
Molecular Weight704.75 g/mol
Exact Mass704.25
IUPAC Name4-[[4-[5-[4-[2-[3-(C-hydroxy-N-methylcarbonimidoyl)-2-oxonaphthalen-1-ylidene]hydrazinyl]-3-methylphenyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]hydrazinylidene]-N-methyl-3-oxonaphthalene-2-carboximidic acid
SMILESC/N=C(\O)C1=Cc2ccccc2C(=NNc2ccc(-c3nnc(-c4ccc(NN=C5C(=O)C(/C(O)=N/C)=Cc6ccccc65)c(C)c4)o3)cc2C)C1=O
InChIInChI=1S/C40H32N8O5/c1-21-17-25(13-15-31(21)43-45-33-27-11-7-5-9-23(27)19-29(35(33)49)37(51)41-3)39-47-48-40(53-39)26-14-16-32(22(2)18-26)44-46-34-28-12-8-6-10-24(28)20-30(36(34)50)38(52)42-4/h5-20,43-44H,1-4H3,(H,41,51)(H,42,52)
InChIKeyXBVZUEJCVJBVMR-UHFFFAOYSA-N
XLogP6.76
TPSA187.02 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500704.75
LogP ≤ 56.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[[4-[5-[4-[2-[3-(C-hydroxy-N-methylcarbonimidoyl)-2-oxonaphthalen-1-ylidene]hydrazinyl]-3-methylphenyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]hydrazinylidene]-N-methyl-3-oxonaphthalene-2-carboximidic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[5-[4-[2-[3-(C-hydroxy-N-methylcarbonimidoyl)-2-oxonaphthalen-1-ylidene]hydrazinyl]-3-methylphenyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]hydrazinylidene]-N-methyl-3-oxonaphthalene-2-carboximidic acid?
The IUPAC name of 4-[[4-[5-[4-[2-[3-(C-hydroxy-N-methylcarbonimidoyl)-2-oxonaphthalen-1-ylidene]hydrazinyl]-3-methylphenyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]hydrazinylidene]-N-methyl-3-oxonaphthalene-2-carboximidic acid (CID 154734893) is 4-[[4-[5-[4-[2-[3-(C-hydroxy-N-methylcarbonimidoyl)-2-oxonaphthalen-1-ylidene]hydrazinyl]-3-methylphenyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]hydrazinylidene]-N-methyl-3-oxonaphthalene-2-carboximidic acid.
What is the SMILES notation for 4-[[4-[5-[4-[2-[3-(C-hydroxy-N-methylcarbonimidoyl)-2-oxonaphthalen-1-ylidene]hydrazinyl]-3-methylphenyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]hydrazinylidene]-N-methyl-3-oxonaphthalene-2-carboximidic acid?
The canonical SMILES for 4-[[4-[5-[4-[2-[3-(C-hydroxy-N-methylcarbonimidoyl)-2-oxonaphthalen-1-ylidene]hydrazinyl]-3-methylphenyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]hydrazinylidene]-N-methyl-3-oxonaphthalene-2-carboximidic acid is C/N=C(\O)C1=Cc2ccccc2C(=NNc2ccc(-c3nnc(-c4ccc(NN=C5C(=O)C(/C(O)=N/C)=Cc6ccccc65)c(C)c4)o3)cc2C)C1=O.
What is the InChIKey of 4-[[4-[5-[4-[2-[3-(C-hydroxy-N-methylcarbonimidoyl)-2-oxonaphthalen-1-ylidene]hydrazinyl]-3-methylphenyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]hydrazinylidene]-N-methyl-3-oxonaphthalene-2-carboximidic acid?
The InChIKey is XBVZUEJCVJBVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32N8O5/c1-21-17-25(13-15-31(21)43-45-33-27-11-7-5-9-23(27)19-29(35(33)49)37(51)41-3)39-47-48-40(53-39)26-14-16-32(22(2)18-26)44-46-34-28-12-8-6-10-24(28)20-30(36(34)50)38(52)42-4/h5-20,43-44H,1-4H3,(H,41,51)(H,42,52).
What are the key properties of 4-[[4-[5-[4-[2-[3-(C-hydroxy-N-methylcarbonimidoyl)-2-oxonaphthalen-1-ylidene]hydrazinyl]-3-methylphenyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]hydrazinylidene]-N-methyl-3-oxonaphthalene-2-carboximidic acid?
4-[[4-[5-[4-[2-[3-(C-hydroxy-N-methylcarbonimidoyl)-2-oxonaphthalen-1-ylidene]hydrazinyl]-3-methylphenyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]hydrazinylidene]-N-methyl-3-oxonaphthalene-2-carboximidic acid has a molecular weight of 704.75 g/mol, XLogP of 6.76, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[5-[4-[2-[3-(C-hydroxy-N-methylcarbonimidoyl)-2-oxonaphthalen-1-ylidene]hydrazinyl]-3-methylphenyl]-1,3,4-oxadiazol-2-yl]-2-methylphenyl]hydrazinylidene]-N-methyl-3-oxonaphthalene-2-carboximidic acid is sourced from PubChem (CID 154734893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).