tert-butyl N-[3-[2,4-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-imidazo[4,5-b]pyridin-1-yl]propyl]carbamate

C22H37BN4O4 — CID 178046889

IUPACtert-butyl N-[3-[2,4-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-imidazo[4,5-b]pyridin-1-yl]propyl]carbamate
SMILESCC1N=C2C(=CC(B3OC(C)(C)C(C)(C)O3)=CN2C)N1CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C22H37BN4O4/c1-15-25-18-17(27(15)12-10-11-24-19(28)29-20(2,3)4)13-16(14-26(18)9)23-30-21(5,6)22(7,8)31-23/h13-15H,10-12H2,1-9H3,(H,24,28)
InChIKeyNGQUAAMJQHEKPK-UHFFFAOYSA-N
MW432.37 g/mol
LogP3.31
Rot. Bonds5

About tert-butyl N-[3-[2,4-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-imidazo[4,5-b]pyridin-1-yl]propyl]carbamate

tert-butyl N-[3-[2,4-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-imidazo[4,5-b]pyridin-1-yl]propyl]carbamate (PubChem CID 178046889) has the molecular formula C22H37BN4O4 and a molecular weight of 432.37 g/mol. Its IUPAC name is tert-butyl N-[3-[2,4-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-imidazo[4,5-b]pyridin-1-yl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[2,4-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-imidazo[4,5-b]pyridin-1-yl]propyl]carbamate
PubChem CID178046889
Molecular FormulaC22H37BN4O4
Molecular Weight432.37 g/mol
Exact Mass432.29
IUPAC Nametert-butyl N-[3-[2,4-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-imidazo[4,5-b]pyridin-1-yl]propyl]carbamate
SMILESCC1N=C2C(=CC(B3OC(C)(C)C(C)(C)O3)=CN2C)N1CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C22H37BN4O4/c1-15-25-18-17(27(15)12-10-11-24-19(28)29-20(2,3)4)13-16(14-26(18)9)23-30-21(5,6)22(7,8)31-23/h13-15H,10-12H2,1-9H3,(H,24,28)
InChIKeyNGQUAAMJQHEKPK-UHFFFAOYSA-N
XLogP3.31
TPSA75.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.37
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-[2-amino-4-imino-6-(trifluoromethyl)-1,2-dihydropyrimidin-3-yl]propyl]carbamate
CID 172838508
tert-butyl N-[3-[3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]carbamate
CID 163359286
tert-butyl N-[3-(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]carbamate
CID 110457308
tert-butyl N-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]ethyl]carbamate
CID 123299559
tert-butyl 3-[[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate
CID 162438434
tert-butyl N-[3-[4-acetyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]carbamate
CID 172851682
tert-butyl (2S,6R)-2,6-dimethyl-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]piperidine-1-carboxylate
CID 142458156
tert-butyl N-[(Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-3-enyl]carbamate
CID 163711791
tert-butyl N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidin-1-yl]ethyl]carbamate
CID 142330523
tert-butyl N-[(1S)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopent-3-en-1-yl]carbamate
CID 164585672
tert-butyl N-[3-(1-methylpyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170808990
tert-butyl N-[2-[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]carbamate
CID 162438360

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2,4-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-imidazo[4,5-b]pyridin-1-yl]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[2,4-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-imidazo[4,5-b]pyridin-1-yl]propyl]carbamate (CID 178046889) is tert-butyl N-[3-[2,4-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-imidazo[4,5-b]pyridin-1-yl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[2,4-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-imidazo[4,5-b]pyridin-1-yl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[2,4-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-imidazo[4,5-b]pyridin-1-yl]propyl]carbamate is CC1N=C2C(=CC(B3OC(C)(C)C(C)(C)O3)=CN2C)N1CCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[2,4-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-imidazo[4,5-b]pyridin-1-yl]propyl]carbamate?
The InChIKey is NGQUAAMJQHEKPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37BN4O4/c1-15-25-18-17(27(15)12-10-11-24-19(28)29-20(2,3)4)13-16(14-26(18)9)23-30-21(5,6)22(7,8)31-23/h13-15H,10-12H2,1-9H3,(H,24,28).
What are the key properties of tert-butyl N-[3-[2,4-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-imidazo[4,5-b]pyridin-1-yl]propyl]carbamate?
tert-butyl N-[3-[2,4-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-imidazo[4,5-b]pyridin-1-yl]propyl]carbamate has a molecular weight of 432.37 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[2,4-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-imidazo[4,5-b]pyridin-1-yl]propyl]carbamate is sourced from PubChem (CID 178046889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).