4-[2-[4-[8-chloro-7-[2-methyl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]oxyquinoxalin-2-yl]pyrazol-1-yl]ethyl]piperidine-1-carboxylic acid

C33H40ClN7O4Si — CID 174156004

IUPAC4-[2-[4-[8-chloro-7-[2-methyl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]oxyquinoxalin-2-yl]pyrazol-1-yl]ethyl]piperidine-1-carboxylic acid
SMILESCc1nc2ccc(Oc3ccc4ncc(-c5cnn(CCC6CCN(C(=O)O)CC6)c5)nc4c3Cl)cc2n1COCC[Si](C)(C)C
InChIInChI=1S/C33H40ClN7O4Si/c1-22-37-26-6-5-25(17-29(26)41(22)21-44-15-16-46(2,3)4)45-30-8-7-27-32(31(30)34)38-28(19-35-27)24-18-36-40(20-24)14-11-23-9-12-39(13-10-23)33(42)43/h5-8,17-20,23H,9-16,21H2,1-4H3,(H,42,43)
InChIKeyWYFXBNGRFCEKNH-UHFFFAOYSA-N
MW662.27 g/mol
LogP7.69
Rot. Bonds11

About 4-[2-[4-[8-chloro-7-[2-methyl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]oxyquinoxalin-2-yl]pyrazol-1-yl]ethyl]piperidine-1-carboxylic acid

4-[2-[4-[8-chloro-7-[2-methyl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]oxyquinoxalin-2-yl]pyrazol-1-yl]ethyl]piperidine-1-carboxylic acid (PubChem CID 174156004) has the molecular formula C33H40ClN7O4Si and a molecular weight of 662.27 g/mol. Its IUPAC name is 4-[2-[4-[8-chloro-7-[2-methyl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]oxyquinoxalin-2-yl]pyrazol-1-yl]ethyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-[4-[8-chloro-7-[2-methyl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]oxyquinoxalin-2-yl]pyrazol-1-yl]ethyl]piperidine-1-carboxylic acid
PubChem CID174156004
Molecular FormulaC33H40ClN7O4Si
Molecular Weight662.27 g/mol
Exact Mass661.26
IUPAC Name4-[2-[4-[8-chloro-7-[2-methyl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]oxyquinoxalin-2-yl]pyrazol-1-yl]ethyl]piperidine-1-carboxylic acid
SMILESCc1nc2ccc(Oc3ccc4ncc(-c5cnn(CCC6CCN(C(=O)O)CC6)c5)nc4c3Cl)cc2n1COCC[Si](C)(C)C
InChIInChI=1S/C33H40ClN7O4Si/c1-22-37-26-6-5-25(17-29(26)41(22)21-44-15-16-46(2,3)4)45-30-8-7-27-32(31(30)34)38-28(19-35-27)24-18-36-40(20-24)14-11-23-9-12-39(13-10-23)33(42)43/h5-8,17-20,23H,9-16,21H2,1-4H3,(H,42,43)
InChIKeyWYFXBNGRFCEKNH-UHFFFAOYSA-N
XLogP7.69
TPSA120.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.27
LogP ≤ 57.69
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'}

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Related Compounds

5-[[4-[8-chloro-7-[2-methyl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]oxyquinoxalin-2-yl]pyrazol-1-yl]methyl]-1,1-dioxothiazinane-2-carboxylic acid
CID 174156026
4-[4-[8-chloro-7-[2-methyl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]oxyquinoxalin-2-yl]pyrazol-1-yl]-N,N-dimethylpiperidine-1-carboxamide
CID 164870530
tert-butyl (3S,4S)-4-[4-[8-chloro-7-[2-methyl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]oxyquinoxalin-2-yl]pyrazol-1-yl]-3-fluoropiperidine-1-carboxylate
CID 164870502
2-[[6-[5-chloro-3-[1-[(4-methylsulfanylcyclohexyl)methyl]pyrazol-4-yl]quinoxalin-6-yl]oxy-2-methylbenzimidazol-1-yl]methoxy]ethyl-trimethylsilane
CID 164870777
1-[[6-[5-chloro-3-[1-[(4-methylsulfonylcyclohexyl)methyl]pyrazol-4-yl]quinoxalin-6-yl]oxy-2-methylbenzimidazol-1-yl]methoxy]ethyl-trimethylsilane
CID 170562298
1-[[6-[5-chloro-3-[1-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethyl]pyrazol-4-yl]quinoxalin-6-yl]oxy-2-methylbenzimidazol-1-yl]methoxy]ethyl-trimethylsilane
CID 170562251
8-chloro-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]-2-[1-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]pyrazol-4-yl]quinoxaline
CID 164870847
2-[[6-[5-(cyclopenten-1-yl)-3-[1-[[1-(oxan-2-yloxy)cyclopropyl]methyl]pyrazol-4-yl]quinoxalin-6-yl]oxy-2-methylbenzimidazol-1-yl]methoxy]ethyl-trimethylsilane
CID 164870902
1-[[6-[5-chloro-3-[1-(3,3-difluorocyclobutyl)pyrazol-4-yl]quinoxalin-6-yl]oxy-2-methylbenzimidazol-1-yl]methoxy]ethyl-trimethylsilane
CID 170562319
tert-butyl 2-[[4-[8-chloro-7-[2-methyl-1-(1-trimethylsilylethoxymethyl)benzimidazol-5-yl]oxyquinoxalin-2-yl]pyrazol-1-yl]methyl]morpholine-4-carboxylate
CID 170562254
2-[4-[8-chloro-7-[(2-methyl-3H-benzimidazol-5-yl)oxy]quinoxalin-2-yl]pyrazol-1-yl]-1-(3-fluoropyrrolidin-1-yl)ethanone
CID 164870992
1-[[6-[5-chloro-3-[1-[1-(5-fluoro-3-pyridinyl)piperidin-4-yl]pyrazol-4-yl]quinoxalin-6-yl]oxy-2-methylbenzimidazol-1-yl]methoxy]ethyl-trimethylsilane
CID 170562282

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[8-chloro-7-[2-methyl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]oxyquinoxalin-2-yl]pyrazol-1-yl]ethyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[2-[4-[8-chloro-7-[2-methyl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]oxyquinoxalin-2-yl]pyrazol-1-yl]ethyl]piperidine-1-carboxylic acid (CID 174156004) is 4-[2-[4-[8-chloro-7-[2-methyl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]oxyquinoxalin-2-yl]pyrazol-1-yl]ethyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[2-[4-[8-chloro-7-[2-methyl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]oxyquinoxalin-2-yl]pyrazol-1-yl]ethyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[2-[4-[8-chloro-7-[2-methyl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]oxyquinoxalin-2-yl]pyrazol-1-yl]ethyl]piperidine-1-carboxylic acid is Cc1nc2ccc(Oc3ccc4ncc(-c5cnn(CCC6CCN(C(=O)O)CC6)c5)nc4c3Cl)cc2n1COCC[Si](C)(C)C.
What is the InChIKey of 4-[2-[4-[8-chloro-7-[2-methyl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]oxyquinoxalin-2-yl]pyrazol-1-yl]ethyl]piperidine-1-carboxylic acid?
The InChIKey is WYFXBNGRFCEKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40ClN7O4Si/c1-22-37-26-6-5-25(17-29(26)41(22)21-44-15-16-46(2,3)4)45-30-8-7-27-32(31(30)34)38-28(19-35-27)24-18-36-40(20-24)14-11-23-9-12-39(13-10-23)33(42)43/h5-8,17-20,23H,9-16,21H2,1-4H3,(H,42,43).
What are the key properties of 4-[2-[4-[8-chloro-7-[2-methyl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]oxyquinoxalin-2-yl]pyrazol-1-yl]ethyl]piperidine-1-carboxylic acid?
4-[2-[4-[8-chloro-7-[2-methyl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]oxyquinoxalin-2-yl]pyrazol-1-yl]ethyl]piperidine-1-carboxylic acid has a molecular weight of 662.27 g/mol, XLogP of 7.69, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[8-chloro-7-[2-methyl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]oxyquinoxalin-2-yl]pyrazol-1-yl]ethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 174156004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).