7-[[5-(4-cyclopropyl-4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one

C28H37BN4O4 — CID 167458604

About 7-[[5-(4-cyclopropyl-4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one

7-[[5-(4-cyclopropyl-4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one (PubChem CID 167458604) has the molecular formula C28H37BN4O4 and a molecular weight of 504.44 g/mol. Its IUPAC name is 7-[[5-(4-cyclopropyl-4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 7-[[5-(4-cyclopropyl-4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one
• PubChem CID: 167458604
• Molecular Formula: C28H37BN4O4
• Molecular Weight: 504.44 g/mol
• Exact Mass: 504.29
• IUPAC Name: 7-[[5-(4-cyclopropyl-4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one
• SMILES: CN1Cc2c(B3OC(C)(C)C(C)(C)O3)ccc(Nc3ccc(N4CCC(O)(C5CC5)CC4)cn3)c2C1=O
• InChI: InChI=1S/C28H37BN4O4/c1-26(2)27(3,4)37-29(36-26)21-9-10-22(24-20(21)17-32(5)25(24)34)31-23-11-8-19(16-30-23)33-14-12-28(35,13-15-33)18-6-7-18/h8-11,16,18,35H,6-7,12-15,17H2,1-5H3,(H,30,31)
• InChIKey: ZTUGMMHGMLSOTC-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 87.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.44
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[[5-(4-cyclopropyl-4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one?

The IUPAC name of 7-[[5-(4-cyclopropyl-4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one (CID 167458604) is 7-[[5-(4-cyclopropyl-4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one.

What is the SMILES notation for 7-[[5-(4-cyclopropyl-4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one?

The canonical SMILES for 7-[[5-(4-cyclopropyl-4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one is CN1Cc2c(B3OC(C)(C)C(C)(C)O3)ccc(Nc3ccc(N4CCC(O)(C5CC5)CC4)cn3)c2C1=O.

What is the InChIKey of 7-[[5-(4-cyclopropyl-4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one?

The InChIKey is ZTUGMMHGMLSOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37BN4O4/c1-26(2)27(3,4)37-29(36-26)21-9-10-22(24-20(21)17-32(5)25(24)34)31-23-11-8-19(16-30-23)33-14-12-28(35,13-15-33)18-6-7-18/h8-11,16,18,35H,6-7,12-15,17H2,1-5H3,(H,30,31).

What are the key properties of 7-[[5-(4-cyclopropyl-4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one?

7-[[5-(4-cyclopropyl-4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one has a molecular weight of 504.44 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[5-(4-cyclopropyl-4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one is sourced from PubChem (CID 167458604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).