3-methyl-1-[3-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,5-dihydro-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]butan-1-one

C25H36BN3O3 — CID 123465582

IUPAC3-methyl-1-[3-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,5-dihydro-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]butan-1-one
SMILESCC(C)CC(=O)N1C2CC2CC1C1N=C(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CN1
InChIInChI=1S/C25H36BN3O3/c1-15(2)11-22(30)29-20-12-17(20)13-21(29)23-27-14-19(28-23)16-7-9-18(10-8-16)26-31-24(3,4)25(5,6)32-26/h7-10,15,17,20-21,23,27H,11-14H2,1-6H3
InChIKeyHWCAZGSMEYCPFG-UHFFFAOYSA-N
MW437.39 g/mol
LogP2.74
Rot. Bonds5

About 3-methyl-1-[3-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,5-dihydro-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]butan-1-one

3-methyl-1-[3-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,5-dihydro-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]butan-1-one (PubChem CID 123465582) has the molecular formula C25H36BN3O3 and a molecular weight of 437.39 g/mol. Its IUPAC name is 3-methyl-1-[3-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,5-dihydro-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]butan-1-one.

Molecular Properties

Compound Name3-methyl-1-[3-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,5-dihydro-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]butan-1-one
PubChem CID123465582
Molecular FormulaC25H36BN3O3
Molecular Weight437.39 g/mol
Exact Mass437.28
IUPAC Name3-methyl-1-[3-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,5-dihydro-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]butan-1-one
SMILESCC(C)CC(=O)N1C2CC2CC1C1N=C(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CN1
InChIInChI=1S/C25H36BN3O3/c1-15(2)11-22(30)29-20-12-17(20)13-21(29)23-27-14-19(28-23)16-7-9-18(10-8-16)26-31-24(3,4)25(5,6)32-26/h7-10,15,17,20-21,23,27H,11-14H2,1-6H3
InChIKeyHWCAZGSMEYCPFG-UHFFFAOYSA-N
XLogP2.74
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.39
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-methyl-1-[3-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,5-dihydro-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]butan-1-one with MolForge

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Related Compounds

2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,5-dihydro-1H-imidazol-2-yl]piperidine
CID 123397133
methyl N-[3-methyl-1-oxo-1-[2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 123423143
2-amino-3-methyl-1-[3-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,5-dihydro-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-1-one
CID 123783238
2-amino-3-methyl-1-[2-[4-[4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one
CID 123928235

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[3-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,5-dihydro-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]butan-1-one?
The IUPAC name of 3-methyl-1-[3-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,5-dihydro-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]butan-1-one (CID 123465582) is 3-methyl-1-[3-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,5-dihydro-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]butan-1-one.
What is the SMILES notation for 3-methyl-1-[3-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,5-dihydro-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]butan-1-one?
The canonical SMILES for 3-methyl-1-[3-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,5-dihydro-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]butan-1-one is CC(C)CC(=O)N1C2CC2CC1C1N=C(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CN1.
What is the InChIKey of 3-methyl-1-[3-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,5-dihydro-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]butan-1-one?
The InChIKey is HWCAZGSMEYCPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36BN3O3/c1-15(2)11-22(30)29-20-12-17(20)13-21(29)23-27-14-19(28-23)16-7-9-18(10-8-16)26-31-24(3,4)25(5,6)32-26/h7-10,15,17,20-21,23,27H,11-14H2,1-6H3.
What are the key properties of 3-methyl-1-[3-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,5-dihydro-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]butan-1-one?
3-methyl-1-[3-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,5-dihydro-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]butan-1-one has a molecular weight of 437.39 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[3-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,5-dihydro-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]butan-1-one is sourced from PubChem (CID 123465582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).