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

C26H39BN4O3 — CID 123783238

IUPAC2-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
SMILESCC(C)C(N)C(=O)N1C2CCC(C2)C1C1N=C(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CN1
InChIInChI=1S/C26H39BN4O3/c1-15(2)21(28)24(32)31-19-12-9-17(13-19)22(31)23-29-14-20(30-23)16-7-10-18(11-8-16)27-33-25(3,4)26(5,6)34-27/h7-8,10-11,15,17,19,21-23,29H,9,12-14,28H2,1-6H3
InChIKeyAPPTUYIDKWVWCZ-UHFFFAOYSA-N
MW466.44 g/mol
LogP2.07
Rot. Bonds5

About 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

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 (PubChem CID 123783238) has the molecular formula C26H39BN4O3 and a molecular weight of 466.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID123783238
Molecular FormulaC26H39BN4O3
Molecular Weight466.44 g/mol
Exact Mass466.31
IUPAC Name2-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
SMILESCC(C)C(N)C(=O)N1C2CCC(C2)C1C1N=C(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CN1
InChIInChI=1S/C26H39BN4O3/c1-15(2)21(28)24(32)31-19-12-9-17(13-19)22(31)23-29-14-20(30-23)16-7-10-18(11-8-16)27-33-25(3,4)26(5,6)34-27/h7-8,10-11,15,17,19,21-23,29H,9,12-14,28H2,1-6H3
InChIKeyAPPTUYIDKWVWCZ-UHFFFAOYSA-N
XLogP2.07
TPSA89.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.44
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
methyl N-[1-[2-[[[2-imino-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethylidene]amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 123442165
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
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
methyl N-[(2S)-3-methyl-1-oxo-1-[3-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate
CID 157739101
methyl N-[(2S)-3-methyl-1-oxo-1-[(1R,3S,4S)-3-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate
CID 159122123

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C(N)C(=O)N1C2CCC(C2)C1C1N=C(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CN1.
What is the InChIKey of 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?
The InChIKey is APPTUYIDKWVWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39BN4O3/c1-15(2)21(28)24(32)31-19-12-9-17(13-19)22(31)23-29-14-20(30-23)16-7-10-18(11-8-16)27-33-25(3,4)26(5,6)34-27/h7-8,10-11,15,17,19,21-23,29H,9,12-14,28H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 466.44 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123783238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).