methyl N-[4-[2-[1-(5-bromo-2-pyridinyl)-2-phenylethyl]-5-chloro-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]carbamate

C30H34BrClN4O3Si — CID 140799804

IUPACmethyl N-[4-[2-[1-(5-bromo-2-pyridinyl)-2-phenylethyl]-5-chloro-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2nc(C(Cc3ccccc3)c3ccc(Br)cn3)n(COCC[Si](C)(C)C)c2Cl)cc1
InChIInChI=1S/C30H34BrClN4O3Si/c1-38-30(37)34-24-13-10-22(11-14-24)27-28(32)36(20-39-16-17-40(2,3)4)29(35-27)25(18-21-8-6-5-7-9-21)26-15-12-23(31)19-33-26/h5-15,19,25H,16-18,20H2,1-4H3,(H,34,37)
InChIKeyAHJRQWWYZINHOT-UHFFFAOYSA-N
MW642.07 g/mol
LogP8.23
Rot. Bonds11

About methyl N-[4-[2-[1-(5-bromo-2-pyridinyl)-2-phenylethyl]-5-chloro-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]carbamate

methyl N-[4-[2-[1-(5-bromo-2-pyridinyl)-2-phenylethyl]-5-chloro-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]carbamate (PubChem CID 140799804) has the molecular formula C30H34BrClN4O3Si and a molecular weight of 642.07 g/mol. Its IUPAC name is methyl N-[4-[2-[1-(5-bromo-2-pyridinyl)-2-phenylethyl]-5-chloro-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[2-[1-(5-bromo-2-pyridinyl)-2-phenylethyl]-5-chloro-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]carbamate
PubChem CID140799804
Molecular FormulaC30H34BrClN4O3Si
Molecular Weight642.07 g/mol
Exact Mass640.13
IUPAC Namemethyl N-[4-[2-[1-(5-bromo-2-pyridinyl)-2-phenylethyl]-5-chloro-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2nc(C(Cc3ccccc3)c3ccc(Br)cn3)n(COCC[Si](C)(C)C)c2Cl)cc1
InChIInChI=1S/C30H34BrClN4O3Si/c1-38-30(37)34-24-13-10-22(11-14-24)27-28(32)36(20-39-16-17-40(2,3)4)29(35-27)25(18-21-8-6-5-7-9-21)26-15-12-23(31)19-33-26/h5-15,19,25H,16-18,20H2,1-4H3,(H,34,37)
InChIKeyAHJRQWWYZINHOT-UHFFFAOYSA-N
XLogP8.23
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.07
LogP ≤ 58.23
H-Bond Donors ≤ 51
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 methyl N-[4-[2-[1-(5-bromo-2-pyridinyl)-2-phenylethyl]-5-chloro-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]carbamate?
The IUPAC name of methyl N-[4-[2-[1-(5-bromo-2-pyridinyl)-2-phenylethyl]-5-chloro-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]carbamate (CID 140799804) is methyl N-[4-[2-[1-(5-bromo-2-pyridinyl)-2-phenylethyl]-5-chloro-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[2-[1-(5-bromo-2-pyridinyl)-2-phenylethyl]-5-chloro-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[2-[1-(5-bromo-2-pyridinyl)-2-phenylethyl]-5-chloro-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]carbamate is COC(=O)Nc1ccc(-c2nc(C(Cc3ccccc3)c3ccc(Br)cn3)n(COCC[Si](C)(C)C)c2Cl)cc1.
What is the InChIKey of methyl N-[4-[2-[1-(5-bromo-2-pyridinyl)-2-phenylethyl]-5-chloro-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]carbamate?
The InChIKey is AHJRQWWYZINHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34BrClN4O3Si/c1-38-30(37)34-24-13-10-22(11-14-24)27-28(32)36(20-39-16-17-40(2,3)4)29(35-27)25(18-21-8-6-5-7-9-21)26-15-12-23(31)19-33-26/h5-15,19,25H,16-18,20H2,1-4H3,(H,34,37).
What are the key properties of methyl N-[4-[2-[1-(5-bromo-2-pyridinyl)-2-phenylethyl]-5-chloro-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]carbamate?
methyl N-[4-[2-[1-(5-bromo-2-pyridinyl)-2-phenylethyl]-5-chloro-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]carbamate has a molecular weight of 642.07 g/mol, XLogP of 8.23, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[2-[1-(5-bromo-2-pyridinyl)-2-phenylethyl]-5-chloro-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]carbamate is sourced from PubChem (CID 140799804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).