2-methoxy-3-methyl-1-[8-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]butan-1-one

C27H38BN3O6 — CID 144593898

About 2-methoxy-3-methyl-1-[8-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]butan-1-one

2-methoxy-3-methyl-1-[8-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]butan-1-one (PubChem CID 144593898) has the molecular formula C27H38BN3O6 and a molecular weight of 511.43 g/mol. Its IUPAC name is 2-methoxy-3-methyl-1-[8-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]butan-1-one.

Molecular Properties

• Compound Name: 2-methoxy-3-methyl-1-[8-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]butan-1-one
• PubChem CID: 144593898
• Molecular Formula: C27H38BN3O6
• Molecular Weight: 511.43 g/mol
• Exact Mass: 511.29
• IUPAC Name: 2-methoxy-3-methyl-1-[8-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]butan-1-one
• SMILES: COC(C(=O)N1CC2(CC1c1ncc(-c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)[nH]1)OCCO2)C(C)C
• InChI: InChI=1S/C27H38BN3O6/c1-17(2)22(33-7)24(32)31-16-27(34-12-13-35-27)14-21(31)23-29-15-20(30-23)18-8-10-19(11-9-18)28-36-25(3,4)26(5,6)37-28/h8-11,15,17,21-22H,12-14,16H2,1-7H3,(H,29,30)
• InChIKey: JHAQZLYGBRIPFI-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 95.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.43
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	1
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 2-methoxy-3-methyl-1-[8-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]butan-1-one?

The IUPAC name of 2-methoxy-3-methyl-1-[8-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]butan-1-one (CID 144593898) is 2-methoxy-3-methyl-1-[8-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]butan-1-one.

What is the SMILES notation for 2-methoxy-3-methyl-1-[8-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]butan-1-one?

The canonical SMILES for 2-methoxy-3-methyl-1-[8-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]butan-1-one is COC(C(=O)N1CC2(CC1c1ncc(-c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)[nH]1)OCCO2)C(C)C.

What is the InChIKey of 2-methoxy-3-methyl-1-[8-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]butan-1-one?

The InChIKey is JHAQZLYGBRIPFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38BN3O6/c1-17(2)22(33-7)24(32)31-16-27(34-12-13-35-27)14-21(31)23-29-15-20(30-23)18-8-10-19(11-9-18)28-36-25(3,4)26(5,6)37-28/h8-11,15,17,21-22H,12-14,16H2,1-7H3,(H,29,30).

What are the key properties of 2-methoxy-3-methyl-1-[8-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]butan-1-one?

2-methoxy-3-methyl-1-[8-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]butan-1-one has a molecular weight of 511.43 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-3-methyl-1-[8-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]butan-1-one is sourced from PubChem (CID 144593898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).