N-[5-(6',6'-dimethylspiro[1,3,2-dioxaborolane-4,3'-bicyclo[3.1.1]heptane]-2-yl)-7-methyl-3-oxo-1-phenyloctan-2-yl]pyrazine-2-carboxamide

C30H40BN3O4 — CID 159828307

About N-[5-(6',6'-dimethylspiro[1,3,2-dioxaborolane-4,3'-bicyclo[3.1.1]heptane]-2-yl)-7-methyl-3-oxo-1-phenyloctan-2-yl]pyrazine-2-carboxamide

N-[5-(6',6'-dimethylspiro[1,3,2-dioxaborolane-4,3'-bicyclo[3.1.1]heptane]-2-yl)-7-methyl-3-oxo-1-phenyloctan-2-yl]pyrazine-2-carboxamide (PubChem CID 159828307) has the molecular formula C30H40BN3O4 and a molecular weight of 517.48 g/mol. Its IUPAC name is N-[5-(6',6'-dimethylspiro[1,3,2-dioxaborolane-4,3'-bicyclo[3.1.1]heptane]-2-yl)-7-methyl-3-oxo-1-phenyloctan-2-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-(6',6'-dimethylspiro[1,3,2-dioxaborolane-4,3'-bicyclo[3.1.1]heptane]-2-yl)-7-methyl-3-oxo-1-phenyloctan-2-yl]pyrazine-2-carboxamide
• PubChem CID: 159828307
• Molecular Formula: C30H40BN3O4
• Molecular Weight: 517.48 g/mol
• Exact Mass: 517.31
• IUPAC Name: N-[5-(6',6'-dimethylspiro[1,3,2-dioxaborolane-4,3'-bicyclo[3.1.1]heptane]-2-yl)-7-methyl-3-oxo-1-phenyloctan-2-yl]pyrazine-2-carboxamide
• SMILES: CC(C)CC(CC(=O)C(Cc1ccccc1)NC(=O)c1cnccn1)B1OCC2(CC3CC(C2)C3(C)C)O1
• InChI: InChI=1S/C30H40BN3O4/c1-20(2)12-24(31-37-19-30(38-31)16-22-14-23(17-30)29(22,3)4)15-27(35)25(13-21-8-6-5-7-9-21)34-28(36)26-18-32-10-11-33-26/h5-11,18,20,22-25H,12-17,19H2,1-4H3,(H,34,36)
• InChIKey: NNDBNCRGNGEKBP-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 90.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.48
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-(6',6'-dimethylspiro[1,3,2-dioxaborolane-4,3'-bicyclo[3.1.1]heptane]-2-yl)-7-methyl-3-oxo-1-phenyloctan-2-yl]pyrazine-2-carboxamide?

The IUPAC name of N-[5-(6',6'-dimethylspiro[1,3,2-dioxaborolane-4,3'-bicyclo[3.1.1]heptane]-2-yl)-7-methyl-3-oxo-1-phenyloctan-2-yl]pyrazine-2-carboxamide (CID 159828307) is N-[5-(6',6'-dimethylspiro[1,3,2-dioxaborolane-4,3'-bicyclo[3.1.1]heptane]-2-yl)-7-methyl-3-oxo-1-phenyloctan-2-yl]pyrazine-2-carboxamide.

What is the SMILES notation for N-[5-(6',6'-dimethylspiro[1,3,2-dioxaborolane-4,3'-bicyclo[3.1.1]heptane]-2-yl)-7-methyl-3-oxo-1-phenyloctan-2-yl]pyrazine-2-carboxamide?

The canonical SMILES for N-[5-(6',6'-dimethylspiro[1,3,2-dioxaborolane-4,3'-bicyclo[3.1.1]heptane]-2-yl)-7-methyl-3-oxo-1-phenyloctan-2-yl]pyrazine-2-carboxamide is CC(C)CC(CC(=O)C(Cc1ccccc1)NC(=O)c1cnccn1)B1OCC2(CC3CC(C2)C3(C)C)O1.

What is the InChIKey of N-[5-(6',6'-dimethylspiro[1,3,2-dioxaborolane-4,3'-bicyclo[3.1.1]heptane]-2-yl)-7-methyl-3-oxo-1-phenyloctan-2-yl]pyrazine-2-carboxamide?

The InChIKey is NNDBNCRGNGEKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40BN3O4/c1-20(2)12-24(31-37-19-30(38-31)16-22-14-23(17-30)29(22,3)4)15-27(35)25(13-21-8-6-5-7-9-21)34-28(36)26-18-32-10-11-33-26/h5-11,18,20,22-25H,12-17,19H2,1-4H3,(H,34,36).

What are the key properties of N-[5-(6',6'-dimethylspiro[1,3,2-dioxaborolane-4,3'-bicyclo[3.1.1]heptane]-2-yl)-7-methyl-3-oxo-1-phenyloctan-2-yl]pyrazine-2-carboxamide?

N-[5-(6',6'-dimethylspiro[1,3,2-dioxaborolane-4,3'-bicyclo[3.1.1]heptane]-2-yl)-7-methyl-3-oxo-1-phenyloctan-2-yl]pyrazine-2-carboxamide has a molecular weight of 517.48 g/mol, XLogP of 4.92, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(6',6'-dimethylspiro[1,3,2-dioxaborolane-4,3'-bicyclo[3.1.1]heptane]-2-yl)-7-methyl-3-oxo-1-phenyloctan-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 159828307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).