methyl 5-[3-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]propyl]-2-[4-methyl-3-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-1,3-thiazole-4-carboxylate

C39H48FN7O4S2Si — CID 155593810

IUPACmethyl 5-[3-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]propyl]-2-[4-methyl-3-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(N2CCCc3c2nnc(/N=c2\sc4ccccc4n2COCC[Si](C)(C)C)c3C)sc1CCCOc1cc2c(cc1F)CCN(C)C2
InChIInChI=1S/C39H48FN7O4S2Si/c1-25-28-11-9-16-46(36(28)44-43-35(25)42-39-47(24-50-19-20-54(4,5)6)30-12-7-8-13-32(30)52-39)38-41-34(37(48)49-3)33(53-38)14-10-18-51-31-22-27-23-45(2)17-15-26(27)21-29(31)40/h7-8,12-13,21-22H,9-11,14-20,23-24H2,1-6H3/b42-39-
InChIKeyOWBKZYSRIIWZBG-RUUVMHMZSA-N
MW790.08 g/mol
LogP7.81
Rot. Bonds13

About methyl 5-[3-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]propyl]-2-[4-methyl-3-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-1,3-thiazole-4-carboxylate

methyl 5-[3-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]propyl]-2-[4-methyl-3-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-1,3-thiazole-4-carboxylate (PubChem CID 155593810) has the molecular formula C39H48FN7O4S2Si and a molecular weight of 790.08 g/mol. Its IUPAC name is methyl 5-[3-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]propyl]-2-[4-methyl-3-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]propyl]-2-[4-methyl-3-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-1,3-thiazole-4-carboxylate
PubChem CID155593810
Molecular FormulaC39H48FN7O4S2Si
Molecular Weight790.08 g/mol
Exact Mass789.30
IUPAC Namemethyl 5-[3-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]propyl]-2-[4-methyl-3-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(N2CCCc3c2nnc(/N=c2\sc4ccccc4n2COCC[Si](C)(C)C)c3C)sc1CCCOc1cc2c(cc1F)CCN(C)C2
InChIInChI=1S/C39H48FN7O4S2Si/c1-25-28-11-9-16-46(36(28)44-43-35(25)42-39-47(24-50-19-20-54(4,5)6)30-12-7-8-13-32(30)52-39)38-41-34(37(48)49-3)33(53-38)14-10-18-51-31-22-27-23-45(2)17-15-26(27)21-29(31)40/h7-8,12-13,21-22H,9-11,14-20,23-24H2,1-6H3/b42-39-
InChIKeyOWBKZYSRIIWZBG-RUUVMHMZSA-N
XLogP7.81
TPSA107.20 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500790.08
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze methyl 5-[3-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]propyl]-2-[4-methyl-3-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-1,3-thiazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]propyl]-2-[4-methyl-3-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 5-[3-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]propyl]-2-[4-methyl-3-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-1,3-thiazole-4-carboxylate (CID 155593810) is methyl 5-[3-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]propyl]-2-[4-methyl-3-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 5-[3-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]propyl]-2-[4-methyl-3-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 5-[3-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]propyl]-2-[4-methyl-3-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-1,3-thiazole-4-carboxylate is COC(=O)c1nc(N2CCCc3c2nnc(/N=c2\sc4ccccc4n2COCC[Si](C)(C)C)c3C)sc1CCCOc1cc2c(cc1F)CCN(C)C2.
What is the InChIKey of methyl 5-[3-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]propyl]-2-[4-methyl-3-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-1,3-thiazole-4-carboxylate?
The InChIKey is OWBKZYSRIIWZBG-RUUVMHMZSA-N. The full InChI is InChI=1S/C39H48FN7O4S2Si/c1-25-28-11-9-16-46(36(28)44-43-35(25)42-39-47(24-50-19-20-54(4,5)6)30-12-7-8-13-32(30)52-39)38-41-34(37(48)49-3)33(53-38)14-10-18-51-31-22-27-23-45(2)17-15-26(27)21-29(31)40/h7-8,12-13,21-22H,9-11,14-20,23-24H2,1-6H3/b42-39-.
What are the key properties of methyl 5-[3-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]propyl]-2-[4-methyl-3-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-1,3-thiazole-4-carboxylate?
methyl 5-[3-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]propyl]-2-[4-methyl-3-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 790.08 g/mol, XLogP of 7.81, 13 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]propyl]-2-[4-methyl-3-[[3-(2-trimethylsilylethoxymethyl)-1,3-benzothiazol-2-ylidene]amino]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 155593810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).