tert-butyl N-[4-[4-bromo-1-(2-trimethylsilylethoxymethyl)pyrrol-2-yl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-2-yl]carbamate

C21H34BrN5O3Si — CID 53239246

IUPACtert-butyl N-[4-[4-bromo-1-(2-trimethylsilylethoxymethyl)pyrrol-2-yl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nc2c([nH]1)CCNC2c1cc(Br)cn1COCC[Si](C)(C)C
InChIInChI=1S/C21H34BrN5O3Si/c1-21(2,3)30-20(28)26-19-24-15-7-8-23-18(17(15)25-19)16-11-14(22)12-27(16)13-29-9-10-31(4,5)6/h11-12,18,23H,7-10,13H2,1-6H3,(H2,24,25,26,28)
InChIKeyNNPQWACYZOCDQV-UHFFFAOYSA-N
MW512.53 g/mol
LogP4.87
Rot. Bonds7

About tert-butyl N-[4-[4-bromo-1-(2-trimethylsilylethoxymethyl)pyrrol-2-yl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-2-yl]carbamate

tert-butyl N-[4-[4-bromo-1-(2-trimethylsilylethoxymethyl)pyrrol-2-yl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-2-yl]carbamate (PubChem CID 53239246) has the molecular formula C21H34BrN5O3Si and a molecular weight of 512.53 g/mol. Its IUPAC name is tert-butyl N-[4-[4-bromo-1-(2-trimethylsilylethoxymethyl)pyrrol-2-yl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[4-bromo-1-(2-trimethylsilylethoxymethyl)pyrrol-2-yl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-2-yl]carbamate
PubChem CID53239246
Molecular FormulaC21H34BrN5O3Si
Molecular Weight512.53 g/mol
Exact Mass511.16
IUPAC Nametert-butyl N-[4-[4-bromo-1-(2-trimethylsilylethoxymethyl)pyrrol-2-yl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nc2c([nH]1)CCNC2c1cc(Br)cn1COCC[Si](C)(C)C
InChIInChI=1S/C21H34BrN5O3Si/c1-21(2,3)30-20(28)26-19-24-15-7-8-23-18(17(15)25-19)16-11-14(22)12-27(16)13-29-9-10-31(4,5)6/h11-12,18,23H,7-10,13H2,1-6H3,(H2,24,25,26,28)
InChIKeyNNPQWACYZOCDQV-UHFFFAOYSA-N
XLogP4.87
TPSA93.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.53
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-bromo-1-(2-trimethylsilylethoxymethyl)pyrrol-2-yl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[4-bromo-1-(2-trimethylsilylethoxymethyl)pyrrol-2-yl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-2-yl]carbamate (CID 53239246) is tert-butyl N-[4-[4-bromo-1-(2-trimethylsilylethoxymethyl)pyrrol-2-yl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[4-bromo-1-(2-trimethylsilylethoxymethyl)pyrrol-2-yl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[4-bromo-1-(2-trimethylsilylethoxymethyl)pyrrol-2-yl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-2-yl]carbamate is CC(C)(C)OC(=O)Nc1nc2c([nH]1)CCNC2c1cc(Br)cn1COCC[Si](C)(C)C.
What is the InChIKey of tert-butyl N-[4-[4-bromo-1-(2-trimethylsilylethoxymethyl)pyrrol-2-yl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-2-yl]carbamate?
The InChIKey is NNPQWACYZOCDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34BrN5O3Si/c1-21(2,3)30-20(28)26-19-24-15-7-8-23-18(17(15)25-19)16-11-14(22)12-27(16)13-29-9-10-31(4,5)6/h11-12,18,23H,7-10,13H2,1-6H3,(H2,24,25,26,28).
What are the key properties of tert-butyl N-[4-[4-bromo-1-(2-trimethylsilylethoxymethyl)pyrrol-2-yl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-2-yl]carbamate?
tert-butyl N-[4-[4-bromo-1-(2-trimethylsilylethoxymethyl)pyrrol-2-yl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-2-yl]carbamate has a molecular weight of 512.53 g/mol, XLogP of 4.87, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[4-bromo-1-(2-trimethylsilylethoxymethyl)pyrrol-2-yl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-2-yl]carbamate is sourced from PubChem (CID 53239246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).