isoquinolin-7-ol;2-[[5-isoquinolin-7-yl-3-[(E)-2-phenylethenyl]indazol-1-yl]methoxy]ethyl-trimethylsilane;isoquinolin-7-yl trifluoromethanesulfonate;7-[3-[(E)-2-phenylethenyl]-1H-indazol-5-yl]isoquinoline

C73H61F3N8O5SSi — CID 158187985

IUPACisoquinolin-7-ol;2-[[5-isoquinolin-7-yl-3-[(E)-2-phenylethenyl]indazol-1-yl]methoxy]ethyl-trimethylsilane;isoquinolin-7-yl trifluoromethanesulfonate;7-[3-[(E)-2-phenylethenyl]-1H-indazol-5-yl]isoquinoline
SMILESC(=C/c1n[nH]c2ccc(-c3ccc4ccncc4c3)cc12)\c1ccccc1.C[Si](C)(C)CCOCn1nc(/C=C/c2ccccc2)c2cc(-c3ccc4ccncc4c3)ccc21.O=S(=O)(Oc1ccc2ccncc2c1)C(F)(F)F.Oc1ccc2ccncc2c1
InChIInChI=1S/C30H31N3OSi.C24H17N3.C10H6F3NO3S.C9H7NO/c1-35(2,3)18-17-34-22-33-30-14-12-26(25-11-10-24-15-16-31-21-27(24)19-25)20-28(30)29(32-33)13-9-23-7-5-4-6-8-23;1-2-4-17(5-3-1)6-10-23-22-15-20(9-11-24(22)27-26-23)19-8-7-18-12-13-25-16-21(18)14-19;11-10(12,13)18(15,16)17-9-2-1-7-3-4-14-6-8(7)5-9;11-9-2-1-7-3-4-10-6-8(7)5-9/h4-16,19-21H,17-18,22H2,1-3H3;1-16H,(H,26,27);1-6H;1-6,11H/b13-9+;10-6+;;
InChIKeyFZJNCHVTNXOFRR-BUVDQZEBSA-N
MW1247.49 g/mol
LogP18.09
Rot. Bonds13

About isoquinolin-7-ol;2-[[5-isoquinolin-7-yl-3-[(E)-2-phenylethenyl]indazol-1-yl]methoxy]ethyl-trimethylsilane;isoquinolin-7-yl trifluoromethanesulfonate;7-[3-[(E)-2-phenylethenyl]-1H-indazol-5-yl]isoquinoline

isoquinolin-7-ol;2-[[5-isoquinolin-7-yl-3-[(E)-2-phenylethenyl]indazol-1-yl]methoxy]ethyl-trimethylsilane;isoquinolin-7-yl trifluoromethanesulfonate;7-[3-[(E)-2-phenylethenyl]-1H-indazol-5-yl]isoquinoline (PubChem CID 158187985) has the molecular formula C73H61F3N8O5SSi and a molecular weight of 1247.49 g/mol. Its IUPAC name is isoquinolin-7-ol;2-[[5-isoquinolin-7-yl-3-[(E)-2-phenylethenyl]indazol-1-yl]methoxy]ethyl-trimethylsilane;isoquinolin-7-yl trifluoromethanesulfonate;7-[3-[(E)-2-phenylethenyl]-1H-indazol-5-yl]isoquinoline.

Molecular Properties

Compound Nameisoquinolin-7-ol;2-[[5-isoquinolin-7-yl-3-[(E)-2-phenylethenyl]indazol-1-yl]methoxy]ethyl-trimethylsilane;isoquinolin-7-yl trifluoromethanesulfonate;7-[3-[(E)-2-phenylethenyl]-1H-indazol-5-yl]isoquinoline
PubChem CID158187985
Molecular FormulaC73H61F3N8O5SSi
Molecular Weight1247.49 g/mol
Exact Mass1246.42
IUPAC Nameisoquinolin-7-ol;2-[[5-isoquinolin-7-yl-3-[(E)-2-phenylethenyl]indazol-1-yl]methoxy]ethyl-trimethylsilane;isoquinolin-7-yl trifluoromethanesulfonate;7-[3-[(E)-2-phenylethenyl]-1H-indazol-5-yl]isoquinoline
SMILESC(=C/c1n[nH]c2ccc(-c3ccc4ccncc4c3)cc12)\c1ccccc1.C[Si](C)(C)CCOCn1nc(/C=C/c2ccccc2)c2cc(-c3ccc4ccncc4c3)ccc21.O=S(=O)(Oc1ccc2ccncc2c1)C(F)(F)F.Oc1ccc2ccncc2c1
InChIInChI=1S/C30H31N3OSi.C24H17N3.C10H6F3NO3S.C9H7NO/c1-35(2,3)18-17-34-22-33-30-14-12-26(25-11-10-24-15-16-31-21-27(24)19-25)20-28(30)29(32-33)13-9-23-7-5-4-6-8-23;1-2-4-17(5-3-1)6-10-23-22-15-20(9-11-24(22)27-26-23)19-8-7-18-12-13-25-16-21(18)14-19;11-10(12,13)18(15,16)17-9-2-1-7-3-4-14-6-8(7)5-9;11-9-2-1-7-3-4-10-6-8(7)5-9/h4-16,19-21H,17-18,22H2,1-3H3;1-16H,(H,26,27);1-6H;1-6,11H/b13-9+;10-6+;;
InChIKeyFZJNCHVTNXOFRR-BUVDQZEBSA-N
XLogP18.09
TPSA170.89 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001247.49
LogP ≤ 518.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze isoquinolin-7-ol;2-[[5-isoquinolin-7-yl-3-[(E)-2-phenylethenyl]indazol-1-yl]methoxy]ethyl-trimethylsilane;isoquinolin-7-yl trifluoromethanesulfonate;7-[3-[(E)-2-phenylethenyl]-1H-indazol-5-yl]isoquinoline with MolForge

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Related Compounds

isoquinolin-7-ol;isoquinolin-7-yl trifluoromethanesulfonate;7-[1-methyl-3-[(E)-2-phenylethenyl]indazol-5-yl]isoquinoline;7-[3-[(E)-2-phenylethenyl]-1H-indazol-5-yl]isoquinoline
CID 159288010

Frequently Asked Questions

What is the IUPAC name of isoquinolin-7-ol;2-[[5-isoquinolin-7-yl-3-[(E)-2-phenylethenyl]indazol-1-yl]methoxy]ethyl-trimethylsilane;isoquinolin-7-yl trifluoromethanesulfonate;7-[3-[(E)-2-phenylethenyl]-1H-indazol-5-yl]isoquinoline?
The IUPAC name of isoquinolin-7-ol;2-[[5-isoquinolin-7-yl-3-[(E)-2-phenylethenyl]indazol-1-yl]methoxy]ethyl-trimethylsilane;isoquinolin-7-yl trifluoromethanesulfonate;7-[3-[(E)-2-phenylethenyl]-1H-indazol-5-yl]isoquinoline (CID 158187985) is isoquinolin-7-ol;2-[[5-isoquinolin-7-yl-3-[(E)-2-phenylethenyl]indazol-1-yl]methoxy]ethyl-trimethylsilane;isoquinolin-7-yl trifluoromethanesulfonate;7-[3-[(E)-2-phenylethenyl]-1H-indazol-5-yl]isoquinoline.
What is the SMILES notation for isoquinolin-7-ol;2-[[5-isoquinolin-7-yl-3-[(E)-2-phenylethenyl]indazol-1-yl]methoxy]ethyl-trimethylsilane;isoquinolin-7-yl trifluoromethanesulfonate;7-[3-[(E)-2-phenylethenyl]-1H-indazol-5-yl]isoquinoline?
The canonical SMILES for isoquinolin-7-ol;2-[[5-isoquinolin-7-yl-3-[(E)-2-phenylethenyl]indazol-1-yl]methoxy]ethyl-trimethylsilane;isoquinolin-7-yl trifluoromethanesulfonate;7-[3-[(E)-2-phenylethenyl]-1H-indazol-5-yl]isoquinoline is C(=C/c1n[nH]c2ccc(-c3ccc4ccncc4c3)cc12)\c1ccccc1.C[Si](C)(C)CCOCn1nc(/C=C/c2ccccc2)c2cc(-c3ccc4ccncc4c3)ccc21.O=S(=O)(Oc1ccc2ccncc2c1)C(F)(F)F.Oc1ccc2ccncc2c1.
What is the InChIKey of isoquinolin-7-ol;2-[[5-isoquinolin-7-yl-3-[(E)-2-phenylethenyl]indazol-1-yl]methoxy]ethyl-trimethylsilane;isoquinolin-7-yl trifluoromethanesulfonate;7-[3-[(E)-2-phenylethenyl]-1H-indazol-5-yl]isoquinoline?
The InChIKey is FZJNCHVTNXOFRR-BUVDQZEBSA-N. The full InChI is InChI=1S/C30H31N3OSi.C24H17N3.C10H6F3NO3S.C9H7NO/c1-35(2,3)18-17-34-22-33-30-14-12-26(25-11-10-24-15-16-31-21-27(24)19-25)20-28(30)29(32-33)13-9-23-7-5-4-6-8-23;1-2-4-17(5-3-1)6-10-23-22-15-20(9-11-24(22)27-26-23)19-8-7-18-12-13-25-16-21(18)14-19;11-10(12,13)18(15,16)17-9-2-1-7-3-4-14-6-8(7)5-9;11-9-2-1-7-3-4-10-6-8(7)5-9/h4-16,19-21H,17-18,22H2,1-3H3;1-16H,(H,26,27);1-6H;1-6,11H/b13-9+;10-6+;;.
What are the key properties of isoquinolin-7-ol;2-[[5-isoquinolin-7-yl-3-[(E)-2-phenylethenyl]indazol-1-yl]methoxy]ethyl-trimethylsilane;isoquinolin-7-yl trifluoromethanesulfonate;7-[3-[(E)-2-phenylethenyl]-1H-indazol-5-yl]isoquinoline?
isoquinolin-7-ol;2-[[5-isoquinolin-7-yl-3-[(E)-2-phenylethenyl]indazol-1-yl]methoxy]ethyl-trimethylsilane;isoquinolin-7-yl trifluoromethanesulfonate;7-[3-[(E)-2-phenylethenyl]-1H-indazol-5-yl]isoquinoline has a molecular weight of 1247.49 g/mol, XLogP of 18.09, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for isoquinolin-7-ol;2-[[5-isoquinolin-7-yl-3-[(E)-2-phenylethenyl]indazol-1-yl]methoxy]ethyl-trimethylsilane;isoquinolin-7-yl trifluoromethanesulfonate;7-[3-[(E)-2-phenylethenyl]-1H-indazol-5-yl]isoquinoline is sourced from PubChem (CID 158187985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).