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

IUPAC2-[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
SMILESCOc1cc(OC)cc(N(CCO[Si](C)(C)C(C)(C)C)c2ccc3ncc(-c4cnn(CCCN5CCN(CCO)CC5)c4)nc3c2)c1
InChIInChI=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
InChIKeyMARUUDWDCDNFET-UHFFFAOYSA-N
MW675.95 g/mol
LogP5.67
Rot. Bonds15

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 Name2-[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 CID89447072
Molecular FormulaC36H53N7O4Si
Molecular Weight675.95 g/mol
Exact Mass675.39
IUPAC Name2-[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
SMILESCOc1cc(OC)cc(N(CCO[Si](C)(C)C(C)(C)C)c2ccc3ncc(-c4cnn(CCCN5CCN(CCO)CC5)c4)nc3c2)c1
InChIInChI=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
InChIKeyMARUUDWDCDNFET-UHFFFAOYSA-N
XLogP5.67
TPSA101.24 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500675.95
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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).