[6-(2,5-dimethylfuran-3-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone

C28H33N5O3 — CID 55918933

About [6-(2,5-dimethylfuran-3-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone

[6-(2,5-dimethylfuran-3-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone (PubChem CID 55918933) has the molecular formula C28H33N5O3 and a molecular weight of 487.60 g/mol. Its IUPAC name is [6-(2,5-dimethylfuran-3-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

• Compound Name: [6-(2,5-dimethylfuran-3-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
• PubChem CID: 55918933
• Molecular Formula: C28H33N5O3
• Molecular Weight: 487.60 g/mol
• Exact Mass: 487.26
• IUPAC Name: [6-(2,5-dimethylfuran-3-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
• SMILES: COc1ccc(N2CCCN(C(=O)c3cc(-c4cc(C)oc4C)nc4c3cnn4C(C)C)CC2)cc1
• InChI: InChI=1S/C28H33N5O3/c1-18(2)33-27-25(17-29-33)24(16-26(30-27)23-15-19(3)36-20(23)4)28(34)32-12-6-11-31(13-14-32)21-7-9-22(35-5)10-8-21/h7-10,15-18H,6,11-14H2,1-5H3
• InChIKey: QWDLNILJFGAEDU-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 76.63 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.60
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-(2,5-dimethylfuran-3-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone?

The IUPAC name of [6-(2,5-dimethylfuran-3-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone (CID 55918933) is [6-(2,5-dimethylfuran-3-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone.

What is the SMILES notation for [6-(2,5-dimethylfuran-3-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone?

The canonical SMILES for [6-(2,5-dimethylfuran-3-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone is COc1ccc(N2CCCN(C(=O)c3cc(-c4cc(C)oc4C)nc4c3cnn4C(C)C)CC2)cc1.

What is the InChIKey of [6-(2,5-dimethylfuran-3-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone?

The InChIKey is QWDLNILJFGAEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O3/c1-18(2)33-27-25(17-29-33)24(16-26(30-27)23-15-19(3)36-20(23)4)28(34)32-12-6-11-31(13-14-32)21-7-9-22(35-5)10-8-21/h7-10,15-18H,6,11-14H2,1-5H3.

What are the key properties of [6-(2,5-dimethylfuran-3-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone?

[6-(2,5-dimethylfuran-3-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 487.60 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(2,5-dimethylfuran-3-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 55918933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).