methyl-[(3S)-3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[2.2.2]octan-2-yl]borinic acid

C25H33B2N3O3 — CID 123314889

IUPACmethyl-[(3S)-3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[2.2.2]octan-2-yl]borinic acid
SMILESCB(O)N1C2CCC(CC2)[C@H]1c1nc2c(ccc3cc(B4OC(C)(C)C(C)(C)O4)ccc32)[nH]1
InChIInChI=1S/C25H33B2N3O3/c1-24(2)25(3,4)33-27(32-24)17-9-12-19-16(14-17)8-13-20-21(19)29-23(28-20)22-15-6-10-18(11-7-15)30(22)26(5)31/h8-9,12-15,18,22,31H,6-7,10-11H2,1-5H3,(H,28,29)/t15?,18?,22-/m0/s1
InChIKeyBBZWWTIVPCJJKU-URWDPPFZSA-N
MW445.18 g/mol
LogP4.04
Rot. Bonds3

About methyl-[(3S)-3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[2.2.2]octan-2-yl]borinic acid

methyl-[(3S)-3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[2.2.2]octan-2-yl]borinic acid (PubChem CID 123314889) has the molecular formula C25H33B2N3O3 and a molecular weight of 445.18 g/mol. Its IUPAC name is methyl-[(3S)-3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[2.2.2]octan-2-yl]borinic acid.

Molecular Properties

Compound Namemethyl-[(3S)-3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[2.2.2]octan-2-yl]borinic acid
PubChem CID123314889
Molecular FormulaC25H33B2N3O3
Molecular Weight445.18 g/mol
Exact Mass445.27
IUPAC Namemethyl-[(3S)-3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[2.2.2]octan-2-yl]borinic acid
SMILESCB(O)N1C2CCC(CC2)[C@H]1c1nc2c(ccc3cc(B4OC(C)(C)C(C)(C)O4)ccc32)[nH]1
InChIInChI=1S/C25H33B2N3O3/c1-24(2)25(3,4)33-27(32-24)17-9-12-19-16(14-17)8-13-20-21(19)29-23(28-20)22-15-6-10-18(11-7-15)30(22)26(5)31/h8-9,12-15,18,22,31H,6-7,10-11H2,1-5H3,(H,28,29)/t15?,18?,22-/m0/s1
InChIKeyBBZWWTIVPCJJKU-URWDPPFZSA-N
XLogP4.04
TPSA70.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.18
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl-[(3S)-3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[2.2.2]octan-2-yl]borinic acid?
The IUPAC name of methyl-[(3S)-3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[2.2.2]octan-2-yl]borinic acid (CID 123314889) is methyl-[(3S)-3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[2.2.2]octan-2-yl]borinic acid.
What is the SMILES notation for methyl-[(3S)-3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[2.2.2]octan-2-yl]borinic acid?
The canonical SMILES for methyl-[(3S)-3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[2.2.2]octan-2-yl]borinic acid is CB(O)N1C2CCC(CC2)[C@H]1c1nc2c(ccc3cc(B4OC(C)(C)C(C)(C)O4)ccc32)[nH]1.
What is the InChIKey of methyl-[(3S)-3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[2.2.2]octan-2-yl]borinic acid?
The InChIKey is BBZWWTIVPCJJKU-URWDPPFZSA-N. The full InChI is InChI=1S/C25H33B2N3O3/c1-24(2)25(3,4)33-27(32-24)17-9-12-19-16(14-17)8-13-20-21(19)29-23(28-20)22-15-6-10-18(11-7-15)30(22)26(5)31/h8-9,12-15,18,22,31H,6-7,10-11H2,1-5H3,(H,28,29)/t15?,18?,22-/m0/s1.
What are the key properties of methyl-[(3S)-3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[2.2.2]octan-2-yl]borinic acid?
methyl-[(3S)-3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[2.2.2]octan-2-yl]borinic acid has a molecular weight of 445.18 g/mol, XLogP of 4.04, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[(3S)-3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[2.2.2]octan-2-yl]borinic acid is sourced from PubChem (CID 123314889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).