2-(6-cyclopropyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-[(1E,3Z)-1,4-diamino-4-(6-methyl-3-pyridinyl)buta-1,3-dienyl]acetamide

C22H26N6O3 — CID 134357091

About 2-(6-cyclopropyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-[(1E,3Z)-1,4-diamino-4-(6-methyl-3-pyridinyl)buta-1,3-dienyl]acetamide

2-(6-cyclopropyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-[(1E,3Z)-1,4-diamino-4-(6-methyl-3-pyridinyl)buta-1,3-dienyl]acetamide (PubChem CID 134357091) has the molecular formula C22H26N6O3 and a molecular weight of 422.49 g/mol. Its IUPAC name is 2-(6-cyclopropyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-[(1E,3Z)-1,4-diamino-4-(6-methyl-3-pyridinyl)buta-1,3-dienyl]acetamide.

Molecular Properties

• Compound Name: 2-(6-cyclopropyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-[(1E,3Z)-1,4-diamino-4-(6-methyl-3-pyridinyl)buta-1,3-dienyl]acetamide
• PubChem CID: 134357091
• Molecular Formula: C22H26N6O3
• Molecular Weight: 422.49 g/mol
• Exact Mass: 422.21
• IUPAC Name: 2-(6-cyclopropyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-[(1E,3Z)-1,4-diamino-4-(6-methyl-3-pyridinyl)buta-1,3-dienyl]acetamide
• SMILES: Cc1ccc(/C(N)=C/C=C(\N)NC(=O)CN2CCCC3=C2C(=O)N(C2CC2)C3=O)cn1
• InChI: InChI=1S/C22H26N6O3/c1-13-4-5-14(11-25-13)17(23)8-9-18(24)26-19(29)12-27-10-2-3-16-20(27)22(31)28(21(16)30)15-6-7-15/h4-5,8-9,11,15H,2-3,6-7,10,12,23-24H2,1H3,(H,26,29)/b17-8-,18-9+
• InChIKey: RAJZMCUMOUYDEC-IADIARBNSA-N
• XLogP: 0.49
• TPSA: 134.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.49
LogP ≤ 5	0.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(6-cyclopropyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-[(1E,3Z)-1,4-diamino-4-(6-methyl-3-pyridinyl)buta-1,3-dienyl]acetamide?

The IUPAC name of 2-(6-cyclopropyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-[(1E,3Z)-1,4-diamino-4-(6-methyl-3-pyridinyl)buta-1,3-dienyl]acetamide (CID 134357091) is 2-(6-cyclopropyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-[(1E,3Z)-1,4-diamino-4-(6-methyl-3-pyridinyl)buta-1,3-dienyl]acetamide.

What is the SMILES notation for 2-(6-cyclopropyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-[(1E,3Z)-1,4-diamino-4-(6-methyl-3-pyridinyl)buta-1,3-dienyl]acetamide?

The canonical SMILES for 2-(6-cyclopropyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-[(1E,3Z)-1,4-diamino-4-(6-methyl-3-pyridinyl)buta-1,3-dienyl]acetamide is Cc1ccc(/C(N)=C/C=C(\N)NC(=O)CN2CCCC3=C2C(=O)N(C2CC2)C3=O)cn1.

What is the InChIKey of 2-(6-cyclopropyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-[(1E,3Z)-1,4-diamino-4-(6-methyl-3-pyridinyl)buta-1,3-dienyl]acetamide?

The InChIKey is RAJZMCUMOUYDEC-IADIARBNSA-N. The full InChI is InChI=1S/C22H26N6O3/c1-13-4-5-14(11-25-13)17(23)8-9-18(24)26-19(29)12-27-10-2-3-16-20(27)22(31)28(21(16)30)15-6-7-15/h4-5,8-9,11,15H,2-3,6-7,10,12,23-24H2,1H3,(H,26,29)/b17-8-,18-9+.

What are the key properties of 2-(6-cyclopropyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-[(1E,3Z)-1,4-diamino-4-(6-methyl-3-pyridinyl)buta-1,3-dienyl]acetamide?

2-(6-cyclopropyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-[(1E,3Z)-1,4-diamino-4-(6-methyl-3-pyridinyl)buta-1,3-dienyl]acetamide has a molecular weight of 422.49 g/mol, XLogP of 0.49, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-cyclopropyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)-N-[(1E,3Z)-1,4-diamino-4-(6-methyl-3-pyridinyl)buta-1,3-dienyl]acetamide is sourced from PubChem (CID 134357091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).