3-[3-[[(2E)-2-(hydroxymethylidene)-3-iminobutanoyl]amino]-1-[(4-methylphenyl)methyl]indazol-5-yl]-N-[1-[(4-methylphenyl)methyl]indazol-3-yl]-1,2-oxazole-5-carboxamide

C39H34N8O4 — CID 137284316

IUPAC3-[3-[[(2E)-2-(hydroxymethylidene)-3-iminobutanoyl]amino]-1-[(4-methylphenyl)methyl]indazol-5-yl]-N-[1-[(4-methylphenyl)methyl]indazol-3-yl]-1,2-oxazole-5-carboxamide
SMILES[H]/N=C(C)/C(=C\O)C(=O)Nc1nn(Cc2ccc(C)cc2)c2ccc(-c3cc(C(=O)Nc4nn(Cc5ccc(C)cc5)c5ccccc45)on3)cc12
InChIInChI=1S/C39H34N8O4/c1-23-8-12-26(13-9-23)20-46-33-7-5-4-6-29(33)36(43-46)42-39(50)35-19-32(45-51-35)28-16-17-34-30(18-28)37(41-38(49)31(22-48)25(3)40)44-47(34)21-27-14-10-24(2)11-15-27/h4-19,22,40,48H,20-21H2,1-3H3,(H,41,44,49)(H,42,43,50)/b31-22+,40-25+
InChIKeyYNISNWAWTXSPRP-WWEUAXNTSA-N
MW678.75 g/mol
LogP7.43
Rot. Bonds10

About 3-[3-[[(2E)-2-(hydroxymethylidene)-3-iminobutanoyl]amino]-1-[(4-methylphenyl)methyl]indazol-5-yl]-N-[1-[(4-methylphenyl)methyl]indazol-3-yl]-1,2-oxazole-5-carboxamide

3-[3-[[(2E)-2-(hydroxymethylidene)-3-iminobutanoyl]amino]-1-[(4-methylphenyl)methyl]indazol-5-yl]-N-[1-[(4-methylphenyl)methyl]indazol-3-yl]-1,2-oxazole-5-carboxamide (PubChem CID 137284316) has the molecular formula C39H34N8O4 and a molecular weight of 678.75 g/mol. Its IUPAC name is 3-[3-[[(2E)-2-(hydroxymethylidene)-3-iminobutanoyl]amino]-1-[(4-methylphenyl)methyl]indazol-5-yl]-N-[1-[(4-methylphenyl)methyl]indazol-3-yl]-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-[3-[[(2E)-2-(hydroxymethylidene)-3-iminobutanoyl]amino]-1-[(4-methylphenyl)methyl]indazol-5-yl]-N-[1-[(4-methylphenyl)methyl]indazol-3-yl]-1,2-oxazole-5-carboxamide
PubChem CID137284316
Molecular FormulaC39H34N8O4
Molecular Weight678.75 g/mol
Exact Mass678.27
IUPAC Name3-[3-[[(2E)-2-(hydroxymethylidene)-3-iminobutanoyl]amino]-1-[(4-methylphenyl)methyl]indazol-5-yl]-N-[1-[(4-methylphenyl)methyl]indazol-3-yl]-1,2-oxazole-5-carboxamide
SMILES[H]/N=C(C)/C(=C\O)C(=O)Nc1nn(Cc2ccc(C)cc2)c2ccc(-c3cc(C(=O)Nc4nn(Cc5ccc(C)cc5)c5ccccc45)on3)cc12
InChIInChI=1S/C39H34N8O4/c1-23-8-12-26(13-9-23)20-46-33-7-5-4-6-29(33)36(43-46)42-39(50)35-19-32(45-51-35)28-16-17-34-30(18-28)37(41-38(49)31(22-48)25(3)40)44-47(34)21-27-14-10-24(2)11-15-27/h4-19,22,40,48H,20-21H2,1-3H3,(H,41,44,49)(H,42,43,50)/b31-22+,40-25+
InChIKeyYNISNWAWTXSPRP-WWEUAXNTSA-N
XLogP7.43
TPSA163.95 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.75
LogP ≤ 57.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[(2E)-2-(hydroxymethylidene)-3-iminobutanoyl]amino]-1-[(4-methylphenyl)methyl]indazol-5-yl]-N-[1-[(4-methylphenyl)methyl]indazol-3-yl]-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-[3-[[(2E)-2-(hydroxymethylidene)-3-iminobutanoyl]amino]-1-[(4-methylphenyl)methyl]indazol-5-yl]-N-[1-[(4-methylphenyl)methyl]indazol-3-yl]-1,2-oxazole-5-carboxamide (CID 137284316) is 3-[3-[[(2E)-2-(hydroxymethylidene)-3-iminobutanoyl]amino]-1-[(4-methylphenyl)methyl]indazol-5-yl]-N-[1-[(4-methylphenyl)methyl]indazol-3-yl]-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-[3-[[(2E)-2-(hydroxymethylidene)-3-iminobutanoyl]amino]-1-[(4-methylphenyl)methyl]indazol-5-yl]-N-[1-[(4-methylphenyl)methyl]indazol-3-yl]-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-[3-[[(2E)-2-(hydroxymethylidene)-3-iminobutanoyl]amino]-1-[(4-methylphenyl)methyl]indazol-5-yl]-N-[1-[(4-methylphenyl)methyl]indazol-3-yl]-1,2-oxazole-5-carboxamide is [H]/N=C(C)/C(=C\O)C(=O)Nc1nn(Cc2ccc(C)cc2)c2ccc(-c3cc(C(=O)Nc4nn(Cc5ccc(C)cc5)c5ccccc45)on3)cc12.
What is the InChIKey of 3-[3-[[(2E)-2-(hydroxymethylidene)-3-iminobutanoyl]amino]-1-[(4-methylphenyl)methyl]indazol-5-yl]-N-[1-[(4-methylphenyl)methyl]indazol-3-yl]-1,2-oxazole-5-carboxamide?
The InChIKey is YNISNWAWTXSPRP-WWEUAXNTSA-N. The full InChI is InChI=1S/C39H34N8O4/c1-23-8-12-26(13-9-23)20-46-33-7-5-4-6-29(33)36(43-46)42-39(50)35-19-32(45-51-35)28-16-17-34-30(18-28)37(41-38(49)31(22-48)25(3)40)44-47(34)21-27-14-10-24(2)11-15-27/h4-19,22,40,48H,20-21H2,1-3H3,(H,41,44,49)(H,42,43,50)/b31-22+,40-25+.
What are the key properties of 3-[3-[[(2E)-2-(hydroxymethylidene)-3-iminobutanoyl]amino]-1-[(4-methylphenyl)methyl]indazol-5-yl]-N-[1-[(4-methylphenyl)methyl]indazol-3-yl]-1,2-oxazole-5-carboxamide?
3-[3-[[(2E)-2-(hydroxymethylidene)-3-iminobutanoyl]amino]-1-[(4-methylphenyl)methyl]indazol-5-yl]-N-[1-[(4-methylphenyl)methyl]indazol-3-yl]-1,2-oxazole-5-carboxamide has a molecular weight of 678.75 g/mol, XLogP of 7.43, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[(2E)-2-(hydroxymethylidene)-3-iminobutanoyl]amino]-1-[(4-methylphenyl)methyl]indazol-5-yl]-N-[1-[(4-methylphenyl)methyl]indazol-3-yl]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 137284316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).