5-[[3-[3-cyclopropyl-4-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrazol-1-yl]cyclobutyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C30H28N8O4 — CID 176550410

About 5-[[3-[3-cyclopropyl-4-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrazol-1-yl]cyclobutyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[[3-[3-cyclopropyl-4-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrazol-1-yl]cyclobutyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 176550410) has the molecular formula C30H28N8O4 and a molecular weight of 564.61 g/mol. Its IUPAC name is 5-[[3-[3-cyclopropyl-4-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrazol-1-yl]cyclobutyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[[3-[3-cyclopropyl-4-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrazol-1-yl]cyclobutyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 176550410
• Molecular Formula: C30H28N8O4
• Molecular Weight: 564.61 g/mol
• Exact Mass: 564.22
• IUPAC Name: 5-[[3-[3-cyclopropyl-4-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrazol-1-yl]cyclobutyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3ccc(NCC4CC(n5cc(-c6ccc7[nH]ncc7n6)c(C6CC6)n5)C4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C30H28N8O4/c39-26-8-7-25(28(40)34-26)38-29(41)19-4-3-17(11-20(19)30(38)42)31-12-15-9-18(10-15)37-14-21(27(36-37)16-1-2-16)22-5-6-23-24(33-22)13-32-35-23/h3-6,11,13-16,18,25,31H,1-2,7-10,12H2,(H,32,35)(H,34,39,40)
• InChIKey: KMXSAJWNQKXAAH-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 154.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.61
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	3
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 5-[[3-[3-cyclopropyl-4-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrazol-1-yl]cyclobutyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[[3-[3-cyclopropyl-4-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrazol-1-yl]cyclobutyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 176550410) is 5-[[3-[3-cyclopropyl-4-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrazol-1-yl]cyclobutyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 5-[[3-[3-cyclopropyl-4-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrazol-1-yl]cyclobutyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 5-[[3-[3-cyclopropyl-4-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrazol-1-yl]cyclobutyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(NCC4CC(n5cc(-c6ccc7[nH]ncc7n6)c(C6CC6)n5)C4)cc3C2=O)C(=O)N1.

What is the InChIKey of 5-[[3-[3-cyclopropyl-4-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrazol-1-yl]cyclobutyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is KMXSAJWNQKXAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N8O4/c39-26-8-7-25(28(40)34-26)38-29(41)19-4-3-17(11-20(19)30(38)42)31-12-15-9-18(10-15)37-14-21(27(36-37)16-1-2-16)22-5-6-23-24(33-22)13-32-35-23/h3-6,11,13-16,18,25,31H,1-2,7-10,12H2,(H,32,35)(H,34,39,40).

What are the key properties of 5-[[3-[3-cyclopropyl-4-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrazol-1-yl]cyclobutyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

5-[[3-[3-cyclopropyl-4-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrazol-1-yl]cyclobutyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 564.61 g/mol, XLogP of 3.16, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-[3-cyclopropyl-4-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrazol-1-yl]cyclobutyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 176550410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).