tert-butyl piperidine-1-carboxylate;N-isoquinolin-1-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

C32H42BN3O5 — CID 144733510

About tert-butyl piperidine-1-carboxylate;N-isoquinolin-1-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

tert-butyl piperidine-1-carboxylate;N-isoquinolin-1-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide (PubChem CID 144733510) has the molecular formula C32H42BN3O5 and a molecular weight of 559.52 g/mol. Its IUPAC name is tert-butyl piperidine-1-carboxylate;N-isoquinolin-1-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide.

Molecular Properties

• Compound Name: tert-butyl piperidine-1-carboxylate;N-isoquinolin-1-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
• PubChem CID: 144733510
• Molecular Formula: C32H42BN3O5
• Molecular Weight: 559.52 g/mol
• Exact Mass: 559.32
• IUPAC Name: tert-butyl piperidine-1-carboxylate;N-isoquinolin-1-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
• SMILES: CC(C)(C)OC(=O)N1CCCCC1.CC1(C)OB(c2ccc(C(=O)Nc3nccc4ccccc34)cc2)OC1(C)C
• InChI: InChI=1S/C22H23BN2O3.C10H19NO2/c1-21(2)22(3,4)28-23(27-21)17-11-9-16(10-12-17)20(26)25-19-18-8-6-5-7-15(18)13-14-24-19;1-10(2,3)13-9(12)11-7-5-4-6-8-11/h5-14H,1-4H3,(H,24,25,26);4-8H2,1-3H3
• InChIKey: RIQVQJVCMZHQRS-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 89.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.52
LogP ≤ 5	6.19
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 tert-butyl piperidine-1-carboxylate;N-isoquinolin-1-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?

The IUPAC name of tert-butyl piperidine-1-carboxylate;N-isoquinolin-1-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide (CID 144733510) is tert-butyl piperidine-1-carboxylate;N-isoquinolin-1-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide.

What is the SMILES notation for tert-butyl piperidine-1-carboxylate;N-isoquinolin-1-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?

The canonical SMILES for tert-butyl piperidine-1-carboxylate;N-isoquinolin-1-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide is CC(C)(C)OC(=O)N1CCCCC1.CC1(C)OB(c2ccc(C(=O)Nc3nccc4ccccc34)cc2)OC1(C)C.

What is the InChIKey of tert-butyl piperidine-1-carboxylate;N-isoquinolin-1-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?

The InChIKey is RIQVQJVCMZHQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BN2O3.C10H19NO2/c1-21(2)22(3,4)28-23(27-21)17-11-9-16(10-12-17)20(26)25-19-18-8-6-5-7-15(18)13-14-24-19;1-10(2,3)13-9(12)11-7-5-4-6-8-11/h5-14H,1-4H3,(H,24,25,26);4-8H2,1-3H3.

What are the key properties of tert-butyl piperidine-1-carboxylate;N-isoquinolin-1-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?

tert-butyl piperidine-1-carboxylate;N-isoquinolin-1-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide has a molecular weight of 559.52 g/mol, XLogP of 6.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl piperidine-1-carboxylate;N-isoquinolin-1-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide is sourced from PubChem (CID 144733510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).