tert-butyl N-[(3R)-1-[[2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-4-pyridinyl]methyl]piperidin-3-yl]carbamate

C37H56BN5O5Si — CID 172623862

IUPACtert-butyl N-[(3R)-1-[[2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-4-pyridinyl]methyl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCN(Cc2ccnc(-c3ncc(-c4ccc(B5OC(C)(C)C(C)(C)O5)cc4)n3COCC[Si](C)(C)C)c2)C1
InChIInChI=1S/C37H56BN5O5Si/c1-35(2,3)46-34(44)41-30-12-11-19-42(25-30)24-27-17-18-39-31(22-27)33-40-23-32(43(33)26-45-20-21-49(8,9)10)28-13-15-29(16-14-28)38-47-36(4,5)37(6,7)48-38/h13-18,22-23,30H,11-12,19-21,24-26H2,1-10H3,(H,41,44)/t30-/m1/s1
InChIKeyGNEBDGAMVCWJJD-SSEXGKCCSA-N
MW689.78 g/mol
LogP6.71
Rot. Bonds11

About tert-butyl N-[(3R)-1-[[2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-4-pyridinyl]methyl]piperidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[[2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-4-pyridinyl]methyl]piperidin-3-yl]carbamate (PubChem CID 172623862) has the molecular formula C37H56BN5O5Si and a molecular weight of 689.78 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[[2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-4-pyridinyl]methyl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[[2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-4-pyridinyl]methyl]piperidin-3-yl]carbamate
PubChem CID172623862
Molecular FormulaC37H56BN5O5Si
Molecular Weight689.78 g/mol
Exact Mass689.41
IUPAC Nametert-butyl N-[(3R)-1-[[2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-4-pyridinyl]methyl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCN(Cc2ccnc(-c3ncc(-c4ccc(B5OC(C)(C)C(C)(C)O5)cc4)n3COCC[Si](C)(C)C)c2)C1
InChIInChI=1S/C37H56BN5O5Si/c1-35(2,3)46-34(44)41-30-12-11-19-42(25-30)24-27-17-18-39-31(22-27)33-40-23-32(43(33)26-45-20-21-49(8,9)10)28-13-15-29(16-14-28)38-47-36(4,5)37(6,7)48-38/h13-18,22-23,30H,11-12,19-21,24-26H2,1-10H3,(H,41,44)/t30-/m1/s1
InChIKeyGNEBDGAMVCWJJD-SSEXGKCCSA-N
XLogP6.71
TPSA99.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.78
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(3R)-1-[[2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-4-pyridinyl]methyl]piperidin-3-yl]carbamate 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

tert-butyl N-[1-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidin-3-yl]carbamate
CID 169422679
tert-butyl N-[(3R)-1-[(4-bromo-3,5-dimethylphenyl)methyl]piperidin-3-yl]carbamate
CID 170919239
tert-butyl N-[(3R)-1-[2-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]piperidin-3-yl]carbamate
CID 170456698
tert-butyl N-[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]azetidin-3-yl]carbamate
CID 175419835
tert-butyl N-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 75994006
tert-butyl N-[(3R)-1-[[2-[[4-[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]carbamoyl]-4-pyridinyl]methyl]piperidin-3-yl]carbamate
CID 172556645
tert-butyl N-[(3S)-1-(pyridin-2-ylmethyl)piperidin-3-yl]carbamate
CID 97174124
tert-butyl N-[(3R)-1-[5-[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]anilino]pyrazin-2-yl]piperidin-3-yl]carbamate
CID 172624063
tert-butyl N-[(2S)-1-oxo-1-[[(3R)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-3-yl]amino]propan-2-yl]carbamate
CID 99935010
tert-butyl N-[1-[1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropyl]piperidin-4-yl]carbamate
CID 154651865
tert-butyl N-[1-[3-(2,4-dimethylpyrimidin-5-yl)prop-2-ynyl]piperidin-3-yl]carbamate
CID 154772001
tert-butyl N-[1-[(4-fluoro-3-iodophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 176507965

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[[2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-4-pyridinyl]methyl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-[[2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-4-pyridinyl]methyl]piperidin-3-yl]carbamate (CID 172623862) is tert-butyl N-[(3R)-1-[[2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-4-pyridinyl]methyl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[[2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-4-pyridinyl]methyl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[[2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-4-pyridinyl]methyl]piperidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCCN(Cc2ccnc(-c3ncc(-c4ccc(B5OC(C)(C)C(C)(C)O5)cc4)n3COCC[Si](C)(C)C)c2)C1.
What is the InChIKey of tert-butyl N-[(3R)-1-[[2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-4-pyridinyl]methyl]piperidin-3-yl]carbamate?
The InChIKey is GNEBDGAMVCWJJD-SSEXGKCCSA-N. The full InChI is InChI=1S/C37H56BN5O5Si/c1-35(2,3)46-34(44)41-30-12-11-19-42(25-30)24-27-17-18-39-31(22-27)33-40-23-32(43(33)26-45-20-21-49(8,9)10)28-13-15-29(16-14-28)38-47-36(4,5)37(6,7)48-38/h13-18,22-23,30H,11-12,19-21,24-26H2,1-10H3,(H,41,44)/t30-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-[[2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-4-pyridinyl]methyl]piperidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-[[2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-4-pyridinyl]methyl]piperidin-3-yl]carbamate has a molecular weight of 689.78 g/mol, XLogP of 6.71, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[[2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-4-pyridinyl]methyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 172623862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).