4-[1-[(4-methanehydrazonoylphenyl)methylamino]-2-oxo-2-[[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]amino]ethyl]benzoic acid

C25H26N6O4 — CID 70089951

IUPAC4-[1-[(4-methanehydrazonoylphenyl)methylamino]-2-oxo-2-[[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]amino]ethyl]benzoic acid
SMILESNN=Cc1ccc(CNC(C(=O)NCC(=O)NCc2ccncc2)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C25H26N6O4/c26-31-15-18-3-1-17(2-4-18)14-29-23(20-5-7-21(8-6-20)25(34)35)24(33)30-16-22(32)28-13-19-9-11-27-12-10-19/h1-12,15,23,29H,13-14,16,26H2,(H,28,32)(H,30,33)(H,34,35)
InChIKeyYUKKNSVBLCYPGQ-UHFFFAOYSA-N
MW474.52 g/mol
LogP1.34
Rot. Bonds11

About 4-[1-[(4-methanehydrazonoylphenyl)methylamino]-2-oxo-2-[[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]amino]ethyl]benzoic acid

4-[1-[(4-methanehydrazonoylphenyl)methylamino]-2-oxo-2-[[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]amino]ethyl]benzoic acid (PubChem CID 70089951) has the molecular formula C25H26N6O4 and a molecular weight of 474.52 g/mol. Its IUPAC name is 4-[1-[(4-methanehydrazonoylphenyl)methylamino]-2-oxo-2-[[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[1-[(4-methanehydrazonoylphenyl)methylamino]-2-oxo-2-[[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]amino]ethyl]benzoic acid
PubChem CID70089951
Molecular FormulaC25H26N6O4
Molecular Weight474.52 g/mol
Exact Mass474.20
IUPAC Name4-[1-[(4-methanehydrazonoylphenyl)methylamino]-2-oxo-2-[[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]amino]ethyl]benzoic acid
SMILESNN=Cc1ccc(CNC(C(=O)NCC(=O)NCc2ccncc2)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C25H26N6O4/c26-31-15-18-3-1-17(2-4-18)14-29-23(20-5-7-21(8-6-20)25(34)35)24(33)30-16-22(32)28-13-19-9-11-27-12-10-19/h1-12,15,23,29H,13-14,16,26H2,(H,28,32)(H,30,33)(H,34,35)
InChIKeyYUKKNSVBLCYPGQ-UHFFFAOYSA-N
XLogP1.34
TPSA158.80 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 51.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4-methanehydrazonoylphenyl)methylamino]-2-oxo-2-[[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[1-[(4-methanehydrazonoylphenyl)methylamino]-2-oxo-2-[[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]amino]ethyl]benzoic acid (CID 70089951) is 4-[1-[(4-methanehydrazonoylphenyl)methylamino]-2-oxo-2-[[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[1-[(4-methanehydrazonoylphenyl)methylamino]-2-oxo-2-[[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[1-[(4-methanehydrazonoylphenyl)methylamino]-2-oxo-2-[[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]amino]ethyl]benzoic acid is NN=Cc1ccc(CNC(C(=O)NCC(=O)NCc2ccncc2)c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[1-[(4-methanehydrazonoylphenyl)methylamino]-2-oxo-2-[[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]amino]ethyl]benzoic acid?
The InChIKey is YUKKNSVBLCYPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O4/c26-31-15-18-3-1-17(2-4-18)14-29-23(20-5-7-21(8-6-20)25(34)35)24(33)30-16-22(32)28-13-19-9-11-27-12-10-19/h1-12,15,23,29H,13-14,16,26H2,(H,28,32)(H,30,33)(H,34,35).
What are the key properties of 4-[1-[(4-methanehydrazonoylphenyl)methylamino]-2-oxo-2-[[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]amino]ethyl]benzoic acid?
4-[1-[(4-methanehydrazonoylphenyl)methylamino]-2-oxo-2-[[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]amino]ethyl]benzoic acid has a molecular weight of 474.52 g/mol, XLogP of 1.34, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(4-methanehydrazonoylphenyl)methylamino]-2-oxo-2-[[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 70089951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).