2-[4-[[1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-2-(2-trimethylsilylethoxy)ethyl]-(5,6,7,8-tetrahydroquinolin-8-yl)amino]butyl]isoindole-1,3-dione

C37H44FN5O3Si — CID 69178430

IUPAC2-[4-[[1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-2-(2-trimethylsilylethoxy)ethyl]-(5,6,7,8-tetrahydroquinolin-8-yl)amino]butyl]isoindole-1,3-dione
SMILESC[Si](C)(C)CCOCC(c1ncc(-c2ccc(F)cc2)[nH]1)N(CCCCN1C(=O)c2ccccc2C1=O)C1CCCc2cccnc21
InChIInChI=1S/C37H44FN5O3Si/c1-47(2,3)23-22-46-25-33(35-40-24-31(41-35)26-15-17-28(38)18-16-26)42(32-14-8-10-27-11-9-19-39-34(27)32)20-6-7-21-43-36(44)29-12-4-5-13-30(29)37(43)45/h4-5,9,11-13,15-19,24,32-33H,6-8,10,14,20-23,25H2,1-3H3,(H,40,41)
InChIKeyBONJPWHEVDAYCO-UHFFFAOYSA-N
MW653.88 g/mol
LogP7.46
Rot. Bonds14

About 2-[4-[[1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-2-(2-trimethylsilylethoxy)ethyl]-(5,6,7,8-tetrahydroquinolin-8-yl)amino]butyl]isoindole-1,3-dione

2-[4-[[1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-2-(2-trimethylsilylethoxy)ethyl]-(5,6,7,8-tetrahydroquinolin-8-yl)amino]butyl]isoindole-1,3-dione (PubChem CID 69178430) has the molecular formula C37H44FN5O3Si and a molecular weight of 653.88 g/mol. Its IUPAC name is 2-[4-[[1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-2-(2-trimethylsilylethoxy)ethyl]-(5,6,7,8-tetrahydroquinolin-8-yl)amino]butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[[1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-2-(2-trimethylsilylethoxy)ethyl]-(5,6,7,8-tetrahydroquinolin-8-yl)amino]butyl]isoindole-1,3-dione
PubChem CID69178430
Molecular FormulaC37H44FN5O3Si
Molecular Weight653.88 g/mol
Exact Mass653.32
IUPAC Name2-[4-[[1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-2-(2-trimethylsilylethoxy)ethyl]-(5,6,7,8-tetrahydroquinolin-8-yl)amino]butyl]isoindole-1,3-dione
SMILESC[Si](C)(C)CCOCC(c1ncc(-c2ccc(F)cc2)[nH]1)N(CCCCN1C(=O)c2ccccc2C1=O)C1CCCc2cccnc21
InChIInChI=1S/C37H44FN5O3Si/c1-47(2,3)23-22-46-25-33(35-40-24-31(41-35)26-15-17-28(38)18-16-26)42(32-14-8-10-27-11-9-19-39-34(27)32)20-6-7-21-43-36(44)29-12-4-5-13-30(29)37(43)45/h4-5,9,11-13,15-19,24,32-33H,6-8,10,14,20-23,25H2,1-3H3,(H,40,41)
InChIKeyBONJPWHEVDAYCO-UHFFFAOYSA-N
XLogP7.46
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.88
LogP ≤ 57.46
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-2-(2-trimethylsilylethoxy)ethyl]-(5,6,7,8-tetrahydroquinolin-8-yl)amino]butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[[1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-2-(2-trimethylsilylethoxy)ethyl]-(5,6,7,8-tetrahydroquinolin-8-yl)amino]butyl]isoindole-1,3-dione (CID 69178430) is 2-[4-[[1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-2-(2-trimethylsilylethoxy)ethyl]-(5,6,7,8-tetrahydroquinolin-8-yl)amino]butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[[1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-2-(2-trimethylsilylethoxy)ethyl]-(5,6,7,8-tetrahydroquinolin-8-yl)amino]butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[[1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-2-(2-trimethylsilylethoxy)ethyl]-(5,6,7,8-tetrahydroquinolin-8-yl)amino]butyl]isoindole-1,3-dione is C[Si](C)(C)CCOCC(c1ncc(-c2ccc(F)cc2)[nH]1)N(CCCCN1C(=O)c2ccccc2C1=O)C1CCCc2cccnc21.
What is the InChIKey of 2-[4-[[1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-2-(2-trimethylsilylethoxy)ethyl]-(5,6,7,8-tetrahydroquinolin-8-yl)amino]butyl]isoindole-1,3-dione?
The InChIKey is BONJPWHEVDAYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44FN5O3Si/c1-47(2,3)23-22-46-25-33(35-40-24-31(41-35)26-15-17-28(38)18-16-26)42(32-14-8-10-27-11-9-19-39-34(27)32)20-6-7-21-43-36(44)29-12-4-5-13-30(29)37(43)45/h4-5,9,11-13,15-19,24,32-33H,6-8,10,14,20-23,25H2,1-3H3,(H,40,41).
What are the key properties of 2-[4-[[1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-2-(2-trimethylsilylethoxy)ethyl]-(5,6,7,8-tetrahydroquinolin-8-yl)amino]butyl]isoindole-1,3-dione?
2-[4-[[1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-2-(2-trimethylsilylethoxy)ethyl]-(5,6,7,8-tetrahydroquinolin-8-yl)amino]butyl]isoindole-1,3-dione has a molecular weight of 653.88 g/mol, XLogP of 7.46, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-2-(2-trimethylsilylethoxy)ethyl]-(5,6,7,8-tetrahydroquinolin-8-yl)amino]butyl]isoindole-1,3-dione is sourced from PubChem (CID 69178430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).