(2S)-2-[5-(6-bromoquinoxalin-2-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid

C22H28BrN5O3Si — CID 66848386

IUPAC(2S)-2-[5-(6-bromoquinoxalin-2-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid
SMILESC[Si](C)(C)CCOCn1c(-c2cnc3cc(Br)ccc3n2)cnc1[C@@H]1CCCN1C(=O)O
InChIInChI=1S/C22H28BrN5O3Si/c1-32(2,3)10-9-31-14-28-20(13-25-21(28)19-5-4-8-27(19)22(29)30)18-12-24-17-11-15(23)6-7-16(17)26-18/h6-7,11-13,19H,4-5,8-10,14H2,1-3H3,(H,29,30)/t19-/m0/s1
InChIKeyDAFMSNJGPSKDPS-IBGZPJMESA-N
MW518.49 g/mol
LogP5.38
Rot. Bonds7

About (2S)-2-[5-(6-bromoquinoxalin-2-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid

(2S)-2-[5-(6-bromoquinoxalin-2-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid (PubChem CID 66848386) has the molecular formula C22H28BrN5O3Si and a molecular weight of 518.49 g/mol. Its IUPAC name is (2S)-2-[5-(6-bromoquinoxalin-2-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[5-(6-bromoquinoxalin-2-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid
PubChem CID66848386
Molecular FormulaC22H28BrN5O3Si
Molecular Weight518.49 g/mol
Exact Mass517.11
IUPAC Name(2S)-2-[5-(6-bromoquinoxalin-2-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid
SMILESC[Si](C)(C)CCOCn1c(-c2cnc3cc(Br)ccc3n2)cnc1[C@@H]1CCCN1C(=O)O
InChIInChI=1S/C22H28BrN5O3Si/c1-32(2,3)10-9-31-14-28-20(13-25-21(28)19-5-4-8-27(19)22(29)30)18-12-24-17-11-15(23)6-7-16(17)26-18/h6-7,11-13,19H,4-5,8-10,14H2,1-3H3,(H,29,30)/t19-/m0/s1
InChIKeyDAFMSNJGPSKDPS-IBGZPJMESA-N
XLogP5.38
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.49
LogP ≤ 55.38
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 (2S)-2-[5-(6-bromoquinoxalin-2-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S)-2-[5-(6-bromoquinoxalin-2-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid (CID 66848386) is (2S)-2-[5-(6-bromoquinoxalin-2-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-[5-(6-bromoquinoxalin-2-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-[5-(6-bromoquinoxalin-2-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid is C[Si](C)(C)CCOCn1c(-c2cnc3cc(Br)ccc3n2)cnc1[C@@H]1CCCN1C(=O)O.
What is the InChIKey of (2S)-2-[5-(6-bromoquinoxalin-2-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid?
The InChIKey is DAFMSNJGPSKDPS-IBGZPJMESA-N. The full InChI is InChI=1S/C22H28BrN5O3Si/c1-32(2,3)10-9-31-14-28-20(13-25-21(28)19-5-4-8-27(19)22(29)30)18-12-24-17-11-15(23)6-7-16(17)26-18/h6-7,11-13,19H,4-5,8-10,14H2,1-3H3,(H,29,30)/t19-/m0/s1.
What are the key properties of (2S)-2-[5-(6-bromoquinoxalin-2-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid?
(2S)-2-[5-(6-bromoquinoxalin-2-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid has a molecular weight of 518.49 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-(6-bromoquinoxalin-2-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 66848386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).