3-[3-oxo-5-[4-(3-oxo-5,7-dihydro-2H-pyrrolo[3,4-c]pyridazine-6-carbonyl)triazol-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione

C22H18N8O5 — CID 167846726

About 3-[3-oxo-5-[4-(3-oxo-5,7-dihydro-2H-pyrrolo[3,4-c]pyridazine-6-carbonyl)triazol-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione

3-[3-oxo-5-[4-(3-oxo-5,7-dihydro-2H-pyrrolo[3,4-c]pyridazine-6-carbonyl)triazol-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167846726) has the molecular formula C22H18N8O5 and a molecular weight of 474.44 g/mol. Its IUPAC name is 3-[3-oxo-5-[4-(3-oxo-5,7-dihydro-2H-pyrrolo[3,4-c]pyridazine-6-carbonyl)triazol-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[3-oxo-5-[4-(3-oxo-5,7-dihydro-2H-pyrrolo[3,4-c]pyridazine-6-carbonyl)triazol-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 167846726
• Molecular Formula: C22H18N8O5
• Molecular Weight: 474.44 g/mol
• Exact Mass: 474.14
• IUPAC Name: 3-[3-oxo-5-[4-(3-oxo-5,7-dihydro-2H-pyrrolo[3,4-c]pyridazine-6-carbonyl)triazol-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3ccc(-n4cc(C(=O)N5Cc6cc(=O)[nH]nc6C5)nn4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C22H18N8O5/c31-18-4-3-17(20(33)23-18)29-8-11-1-2-13(6-14(11)21(29)34)30-10-16(25-27-30)22(35)28-7-12-5-19(32)26-24-15(12)9-28/h1-2,5-6,10,17H,3-4,7-9H2,(H,26,32)(H,23,31,33)
• InChIKey: NTOXMNABJDRMJP-UHFFFAOYSA-N
• XLogP: -0.73
• TPSA: 163.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.44
LogP ≤ 5	-0.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-5-[4-(3-oxo-5,7-dihydro-2H-pyrrolo[3,4-c]pyridazine-6-carbonyl)triazol-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[3-oxo-5-[4-(3-oxo-5,7-dihydro-2H-pyrrolo[3,4-c]pyridazine-6-carbonyl)triazol-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167846726) is 3-[3-oxo-5-[4-(3-oxo-5,7-dihydro-2H-pyrrolo[3,4-c]pyridazine-6-carbonyl)triazol-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[3-oxo-5-[4-(3-oxo-5,7-dihydro-2H-pyrrolo[3,4-c]pyridazine-6-carbonyl)triazol-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[3-oxo-5-[4-(3-oxo-5,7-dihydro-2H-pyrrolo[3,4-c]pyridazine-6-carbonyl)triazol-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3ccc(-n4cc(C(=O)N5Cc6cc(=O)[nH]nc6C5)nn4)cc3C2=O)C(=O)N1.

What is the InChIKey of 3-[3-oxo-5-[4-(3-oxo-5,7-dihydro-2H-pyrrolo[3,4-c]pyridazine-6-carbonyl)triazol-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is NTOXMNABJDRMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N8O5/c31-18-4-3-17(20(33)23-18)29-8-11-1-2-13(6-14(11)21(29)34)30-10-16(25-27-30)22(35)28-7-12-5-19(32)26-24-15(12)9-28/h1-2,5-6,10,17H,3-4,7-9H2,(H,26,32)(H,23,31,33).

What are the key properties of 3-[3-oxo-5-[4-(3-oxo-5,7-dihydro-2H-pyrrolo[3,4-c]pyridazine-6-carbonyl)triazol-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[3-oxo-5-[4-(3-oxo-5,7-dihydro-2H-pyrrolo[3,4-c]pyridazine-6-carbonyl)triazol-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 474.44 g/mol, XLogP of -0.73, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-oxo-5-[4-(3-oxo-5,7-dihydro-2H-pyrrolo[3,4-c]pyridazine-6-carbonyl)triazol-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167846726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).