4-amino-5-[2-(benzylamino)-5-(6-oxo-1H-pyridazin-3-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione

C24H18N6O4 — CID 169330574

IUPAC4-amino-5-[2-(benzylamino)-5-(6-oxo-1H-pyridazin-3-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESNc1c2c(cc(=O)n1-c1cc(-c3ccc(=O)[nH]n3)ccc1NCc1ccccc1)C(=O)NC2=O
InChIInChI=1S/C24H18N6O4/c25-22-21-15(23(33)27-24(21)34)11-20(32)30(22)18-10-14(16-8-9-19(31)29-28-16)6-7-17(18)26-12-13-4-2-1-3-5-13/h1-11,26H,12,25H2,(H,29,31)(H,27,33,34)
InChIKeyJSPQXQOINZNDRT-UHFFFAOYSA-N
MW454.45 g/mol
LogP1.67
Rot. Bonds5

About 4-amino-5-[2-(benzylamino)-5-(6-oxo-1H-pyridazin-3-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione

4-amino-5-[2-(benzylamino)-5-(6-oxo-1H-pyridazin-3-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (PubChem CID 169330574) has the molecular formula C24H18N6O4 and a molecular weight of 454.45 g/mol. Its IUPAC name is 4-amino-5-[2-(benzylamino)-5-(6-oxo-1H-pyridazin-3-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.

Molecular Properties

Compound Name4-amino-5-[2-(benzylamino)-5-(6-oxo-1H-pyridazin-3-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
PubChem CID169330574
Molecular FormulaC24H18N6O4
Molecular Weight454.45 g/mol
Exact Mass454.14
IUPAC Name4-amino-5-[2-(benzylamino)-5-(6-oxo-1H-pyridazin-3-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESNc1c2c(cc(=O)n1-c1cc(-c3ccc(=O)[nH]n3)ccc1NCc1ccccc1)C(=O)NC2=O
InChIInChI=1S/C24H18N6O4/c25-22-21-15(23(33)27-24(21)34)11-20(32)30(22)18-10-14(16-8-9-19(31)29-28-16)6-7-17(18)26-12-13-4-2-1-3-5-13/h1-11,26H,12,25H2,(H,29,31)(H,27,33,34)
InChIKeyJSPQXQOINZNDRT-UHFFFAOYSA-N
XLogP1.67
TPSA151.97 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.45
LogP ≤ 51.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[2-(benzylamino)-5-(6-oxo-1H-pyridazin-3-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The IUPAC name of 4-amino-5-[2-(benzylamino)-5-(6-oxo-1H-pyridazin-3-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (CID 169330574) is 4-amino-5-[2-(benzylamino)-5-(6-oxo-1H-pyridazin-3-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.
What is the SMILES notation for 4-amino-5-[2-(benzylamino)-5-(6-oxo-1H-pyridazin-3-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The canonical SMILES for 4-amino-5-[2-(benzylamino)-5-(6-oxo-1H-pyridazin-3-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is Nc1c2c(cc(=O)n1-c1cc(-c3ccc(=O)[nH]n3)ccc1NCc1ccccc1)C(=O)NC2=O.
What is the InChIKey of 4-amino-5-[2-(benzylamino)-5-(6-oxo-1H-pyridazin-3-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The InChIKey is JSPQXQOINZNDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N6O4/c25-22-21-15(23(33)27-24(21)34)11-20(32)30(22)18-10-14(16-8-9-19(31)29-28-16)6-7-17(18)26-12-13-4-2-1-3-5-13/h1-11,26H,12,25H2,(H,29,31)(H,27,33,34).
What are the key properties of 4-amino-5-[2-(benzylamino)-5-(6-oxo-1H-pyridazin-3-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
4-amino-5-[2-(benzylamino)-5-(6-oxo-1H-pyridazin-3-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione has a molecular weight of 454.45 g/mol, XLogP of 1.67, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[2-(benzylamino)-5-(6-oxo-1H-pyridazin-3-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is sourced from PubChem (CID 169330574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).