2-[4-[3-[4-[7-[N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,5-dimethoxyanilino]quinoxalin-2-yl]pyrazol-1-yl]propyl]piperazin-1-yl]ethanol

C36H53N7O4Si — CID 89447072

About 2-[4-[3-[4-[7-[N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,5-dimethoxyanilino]quinoxalin-2-yl]pyrazol-1-yl]propyl]piperazin-1-yl]ethanol

2-[4-[3-[4-[7-[N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,5-dimethoxyanilino]quinoxalin-2-yl]pyrazol-1-yl]propyl]piperazin-1-yl]ethanol (PubChem CID 89447072) has the molecular formula C36H53N7O4Si and a molecular weight of 675.95 g/mol. Its IUPAC name is 2-[4-[3-[4-[7-[N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,5-dimethoxyanilino]quinoxalin-2-yl]pyrazol-1-yl]propyl]piperazin-1-yl]ethanol.

Molecular Properties

• Compound Name: 2-[4-[3-[4-[7-[N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,5-dimethoxyanilino]quinoxalin-2-yl]pyrazol-1-yl]propyl]piperazin-1-yl]ethanol
• PubChem CID: 89447072
• Molecular Formula: C36H53N7O4Si
• Molecular Weight: 675.95 g/mol
• Exact Mass: 675.39
• IUPAC Name: 2-[4-[3-[4-[7-[N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,5-dimethoxyanilino]quinoxalin-2-yl]pyrazol-1-yl]propyl]piperazin-1-yl]ethanol
• SMILES: COc1cc(OC)cc(N(CCO[Si](C)(C)C(C)(C)C)c2ccc3ncc(-c4cnn(CCCN5CCN(CCO)CC5)c4)nc3c2)c1
• InChI: InChI=1S/C36H53N7O4Si/c1-36(2,3)48(6,7)47-20-18-43(30-21-31(45-4)24-32(22-30)46-5)29-9-10-33-34(23-29)39-35(26-37-33)28-25-38-42(27-28)12-8-11-40-13-15-41(16-14-40)17-19-44/h9-10,21-27,44H,8,11-20H2,1-7H3
• InChIKey: MARUUDWDCDNFET-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 101.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	675.95
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[4-[7-[N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,5-dimethoxyanilino]quinoxalin-2-yl]pyrazol-1-yl]propyl]piperazin-1-yl]ethanol?

The IUPAC name of 2-[4-[3-[4-[7-[N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,5-dimethoxyanilino]quinoxalin-2-yl]pyrazol-1-yl]propyl]piperazin-1-yl]ethanol (CID 89447072) is 2-[4-[3-[4-[7-[N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,5-dimethoxyanilino]quinoxalin-2-yl]pyrazol-1-yl]propyl]piperazin-1-yl]ethanol.

What is the SMILES notation for 2-[4-[3-[4-[7-[N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,5-dimethoxyanilino]quinoxalin-2-yl]pyrazol-1-yl]propyl]piperazin-1-yl]ethanol?

The canonical SMILES for 2-[4-[3-[4-[7-[N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,5-dimethoxyanilino]quinoxalin-2-yl]pyrazol-1-yl]propyl]piperazin-1-yl]ethanol is COc1cc(OC)cc(N(CCO[Si](C)(C)C(C)(C)C)c2ccc3ncc(-c4cnn(CCCN5CCN(CCO)CC5)c4)nc3c2)c1.

What is the InChIKey of 2-[4-[3-[4-[7-[N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,5-dimethoxyanilino]quinoxalin-2-yl]pyrazol-1-yl]propyl]piperazin-1-yl]ethanol?

The InChIKey is MARUUDWDCDNFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H53N7O4Si/c1-36(2,3)48(6,7)47-20-18-43(30-21-31(45-4)24-32(22-30)46-5)29-9-10-33-34(23-29)39-35(26-37-33)28-25-38-42(27-28)12-8-11-40-13-15-41(16-14-40)17-19-44/h9-10,21-27,44H,8,11-20H2,1-7H3.

What are the key properties of 2-[4-[3-[4-[7-[N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,5-dimethoxyanilino]quinoxalin-2-yl]pyrazol-1-yl]propyl]piperazin-1-yl]ethanol?

2-[4-[3-[4-[7-[N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,5-dimethoxyanilino]quinoxalin-2-yl]pyrazol-1-yl]propyl]piperazin-1-yl]ethanol has a molecular weight of 675.95 g/mol, XLogP of 5.67, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[4-[7-[N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,5-dimethoxyanilino]quinoxalin-2-yl]pyrazol-1-yl]propyl]piperazin-1-yl]ethanol is sourced from PubChem (CID 89447072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).