methyl N-[9-methyl-11-oxo-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-10-yl]carbamate

C29H33BN4O5 — CID 123872752

About methyl N-[9-methyl-11-oxo-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-10-yl]carbamate

methyl N-[9-methyl-11-oxo-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-10-yl]carbamate (PubChem CID 123872752) has the molecular formula C29H33BN4O5 and a molecular weight of 528.42 g/mol. Its IUPAC name is methyl N-[9-methyl-11-oxo-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-10-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[9-methyl-11-oxo-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-10-yl]carbamate
• PubChem CID: 123872752
• Molecular Formula: C29H33BN4O5
• Molecular Weight: 528.42 g/mol
• Exact Mass: 528.25
• IUPAC Name: methyl N-[9-methyl-11-oxo-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-10-yl]carbamate
• SMILES: COC(=O)NC1C(=O)N2c3c(cccc3C1C)CC2c1ncc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)[nH]1
• InChI: InChI=1S/C29H33BN4O5/c1-16-20-9-7-8-18-14-22(34(24(18)20)26(35)23(16)33-27(36)37-6)25-31-15-21(32-25)17-10-12-19(13-11-17)30-38-28(2,3)29(4,5)39-30/h7-13,15-16,22-23H,14H2,1-6H3,(H,31,32)(H,33,36)
• InChIKey: IKWPDJBPDFZCSB-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 105.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.42
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
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 methyl N-[9-methyl-11-oxo-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-10-yl]carbamate?

The IUPAC name of methyl N-[9-methyl-11-oxo-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-10-yl]carbamate (CID 123872752) is methyl N-[9-methyl-11-oxo-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-10-yl]carbamate.

What is the SMILES notation for methyl N-[9-methyl-11-oxo-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-10-yl]carbamate?

The canonical SMILES for methyl N-[9-methyl-11-oxo-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-10-yl]carbamate is COC(=O)NC1C(=O)N2c3c(cccc3C1C)CC2c1ncc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)[nH]1.

What is the InChIKey of methyl N-[9-methyl-11-oxo-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-10-yl]carbamate?

The InChIKey is IKWPDJBPDFZCSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33BN4O5/c1-16-20-9-7-8-18-14-22(34(24(18)20)26(35)23(16)33-27(36)37-6)25-31-15-21(32-25)17-10-12-19(13-11-17)30-38-28(2,3)29(4,5)39-30/h7-13,15-16,22-23H,14H2,1-6H3,(H,31,32)(H,33,36).

What are the key properties of methyl N-[9-methyl-11-oxo-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-10-yl]carbamate?

methyl N-[9-methyl-11-oxo-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-10-yl]carbamate has a molecular weight of 528.42 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[9-methyl-11-oxo-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-10-yl]carbamate is sourced from PubChem (CID 123872752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).