6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(4-methylpiperazin-1-yl)butyl]-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide

C27H36N6O3 — CID 55656638

About 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(4-methylpiperazin-1-yl)butyl]-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide

6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(4-methylpiperazin-1-yl)butyl]-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide (PubChem CID 55656638) has the molecular formula C27H36N6O3 and a molecular weight of 492.62 g/mol. Its IUPAC name is 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(4-methylpiperazin-1-yl)butyl]-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(4-methylpiperazin-1-yl)butyl]-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
• PubChem CID: 55656638
• Molecular Formula: C27H36N6O3
• Molecular Weight: 492.62 g/mol
• Exact Mass: 492.28
• IUPAC Name: 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(4-methylpiperazin-1-yl)butyl]-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
• SMILES: CC(C)n1ncc2c(C(=O)NCCCCN3CCN(C)CC3)cc(-c3ccc4c(c3)OCCO4)nc21
• InChI: InChI=1S/C27H36N6O3/c1-19(2)33-26-22(18-29-33)21(27(34)28-8-4-5-9-32-12-10-31(3)11-13-32)17-23(30-26)20-6-7-24-25(16-20)36-15-14-35-24/h6-7,16-19H,4-5,8-15H2,1-3H3,(H,28,34)
• InChIKey: KGVYRFXGFGBZJP-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 84.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.62
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(4-methylpiperazin-1-yl)butyl]-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide?

The IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(4-methylpiperazin-1-yl)butyl]-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide (CID 55656638) is 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(4-methylpiperazin-1-yl)butyl]-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide.

What is the SMILES notation for 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(4-methylpiperazin-1-yl)butyl]-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide?

The canonical SMILES for 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(4-methylpiperazin-1-yl)butyl]-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide is CC(C)n1ncc2c(C(=O)NCCCCN3CCN(C)CC3)cc(-c3ccc4c(c3)OCCO4)nc21.

What is the InChIKey of 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(4-methylpiperazin-1-yl)butyl]-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide?

The InChIKey is KGVYRFXGFGBZJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O3/c1-19(2)33-26-22(18-29-33)21(27(34)28-8-4-5-9-32-12-10-31(3)11-13-32)17-23(30-26)20-6-7-24-25(16-20)36-15-14-35-24/h6-7,16-19H,4-5,8-15H2,1-3H3,(H,28,34).

What are the key properties of 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(4-methylpiperazin-1-yl)butyl]-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide?

6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(4-methylpiperazin-1-yl)butyl]-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide has a molecular weight of 492.62 g/mol, XLogP of 3.21, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(4-methylpiperazin-1-yl)butyl]-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide is sourced from PubChem (CID 55656638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).