ethyl 2-[4-(8-cyano-2,3,4a,8a-tetrahydro-1,4-benzodioxin-5-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoate;ethyl 2-[4-(4-cyano-7-fluoronaphthalen-1-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoate;ethyl 2-[4-(4-cyano-2-fluorophenyl)isoquinolin-6-yl]sulfanyl-2-methylpropanoate;ethyl 2-[4-(4-cyanonaphthalen-1-yl)-8-fluoroisoquinolin-6-yl]sulfanyl-2-methylpropanoate;ethyl 2-[4-(5-cyanonaphthalen-1-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoate;ethyl 2-[4-(4-cyanophenyl)isoquinolin-6-yl]oxypropanoate

C145H125F3N12O15S5 — CID 159172964

IUPACethyl 2-[4-(8-cyano-2,3,4a,8a-tetrahydro-1,4-benzodioxin-5-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoate;ethyl 2-[4-(4-cyano-7-fluoronaphthalen-1-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoate;ethyl 2-[4-(4-cyano-2-fluorophenyl)isoquinolin-6-yl]sulfanyl-2-methylpropanoate;ethyl 2-[4-(4-cyanonaphthalen-1-yl)-8-fluoroisoquinolin-6-yl]sulfanyl-2-methylpropanoate;ethyl 2-[4-(5-cyanonaphthalen-1-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoate;ethyl 2-[4-(4-cyanophenyl)isoquinolin-6-yl]oxypropanoate
SMILESCCOC(=O)C(C)(C)Sc1cc(F)c2cncc(-c3ccc(C#N)c4ccccc34)c2c1.CCOC(=O)C(C)(C)Sc1ccc2cncc(-c3ccc(C#N)c4ccc(F)cc34)c2c1.CCOC(=O)C(C)(C)Sc1ccc2cncc(-c3ccc(C#N)cc3F)c2c1.CCOC(=O)C(C)(C)Sc1ccc2cncc(-c3cccc4c(C#N)cccc34)c2c1.CCOC(=O)C(C)(C)Sc1ccc2cncc(C3=CC=C(C#N)C4OCCOC34)c2c1.CCOC(=O)C(C)Oc1ccc2cncc(-c3ccc(C#N)cc3)c2c1
InChIInChI=1S/2C26H21FN2O2S.C26H22N2O2S.C24H24N2O4S.C22H19FN2O2S.C21H18N2O3/c1-4-31-25(30)26(2,3)32-19-8-5-17-14-29-15-24(22(17)12-19)21-9-6-16(13-28)20-10-7-18(27)11-23(20)21;1-4-31-25(30)26(2,3)32-17-11-21-22(14-29-15-23(21)24(27)12-17)20-10-9-16(13-28)18-7-5-6-8-19(18)20;1-4-30-25(29)26(2,3)31-19-12-11-18-15-28-16-24(23(18)13-19)22-10-6-8-20-17(14-27)7-5-9-21(20)22;1-4-28-23(27)24(2,3)31-17-7-5-16-13-26-14-20(19(16)11-17)18-8-6-15(12-25)21-22(18)30-10-9-29-21;1-4-27-21(26)22(2,3)28-16-7-6-15-12-25-13-19(18(15)10-16)17-8-5-14(11-24)9-20(17)23;1-3-25-21(24)14(2)26-18-9-8-17-12-23-13-20(19(17)10-18)16-6-4-15(11-22)5-7-16/h2*5-12,14-15H,4H2,1-3H3;5-13,15-16H,4H2,1-3H3;5-8,11,13-14,21-22H,4,9-10H2,1-3H3;5-10,12-13H,4H2,1-3H3;4-10,12-14H,3H2,1-2H3
InChIKeyKLXPQSBJFQENBQ-UHFFFAOYSA-N
MW2492.99 g/mol
LogP33.11
Rot. Bonds30

About ethyl 2-[4-(8-cyano-2,3,4a,8a-tetrahydro-1,4-benzodioxin-5-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoate;ethyl 2-[4-(4-cyano-7-fluoronaphthalen-1-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoate;ethyl 2-[4-(4-cyano-2-fluorophenyl)isoquinolin-6-yl]sulfanyl-2-methylpropanoate;ethyl 2-[4-(4-cyanonaphthalen-1-yl)-8-fluoroisoquinolin-6-yl]sulfanyl-2-methylpropanoate;ethyl 2-[4-(5-cyanonaphthalen-1-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoate;ethyl 2-[4-(4-cyanophenyl)isoquinolin-6-yl]oxypropanoate

ethyl 2-[4-(8-cyano-2,3,4a,8a-tetrahydro-1,4-benzodioxin-5-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoate;ethyl 2-[4-(4-cyano-7-fluoronaphthalen-1-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoate;ethyl 2-[4-(4-cyano-2-fluorophenyl)isoquinolin-6-yl]sulfanyl-2-methylpropanoate;ethyl 2-[4-(4-cyanonaphthalen-1-yl)-8-fluoroisoquinolin-6-yl]sulfanyl-2-methylpropanoate;ethyl 2-[4-(5-cyanonaphthalen-1-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoate;ethyl 2-[4-(4-cyanophenyl)isoquinolin-6-yl]oxypropanoate (PubChem CID 159172964) has the molecular formula C145H125F3N12O15S5 and a molecular weight of 2492.99 g/mol. Its IUPAC name is ethyl 2-[4-(8-cyano-2,3,4a,8a-tetrahydro-1,4-benzodioxin-5-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoate;ethyl 2-[4-(4-cyano-7-fluoronaphthalen-1-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoate;ethyl 2-[4-(4-cyano-2-fluorophenyl)isoquinolin-6-yl]sulfanyl-2-methylpropanoate;ethyl 2-[4-(4-cyanonaphthalen-1-yl)-8-fluoroisoquinolin-6-yl]sulfanyl-2-methylpropanoate;ethyl 2-[4-(5-cyanonaphthalen-1-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoate;ethyl 2-[4-(4-cyanophenyl)isoquinolin-6-yl]oxypropanoate.

Molecular Properties

Compound Nameethyl 2-[4-(8-cyano-2,3,4a,8a-tetrahydro-1,4-benzodioxin-5-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoate;ethyl 2-[4-(4-cyano-7-fluoronaphthalen-1-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoate;ethyl 2-[4-(4-cyano-2-fluorophenyl)isoquinolin-6-yl]sulfanyl-2-methylpropanoate;ethyl 2-[4-(4-cyanonaphthalen-1-yl)-8-fluoroisoquinolin-6-yl]sulfanyl-2-methylpropanoate;ethyl 2-[4-(5-cyanonaphthalen-1-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoate;ethyl 2-[4-(4-cyanophenyl)isoquinolin-6-yl]oxypropanoate
PubChem CID159172964
Molecular FormulaC145H125F3N12O15S5
Molecular Weight2492.99 g/mol
Exact Mass2490.79
IUPAC Nameethyl 2-[4-(8-cyano-2,3,4a,8a-tetrahydro-1,4-benzodioxin-5-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoate;ethyl 2-[4-(4-cyano-7-fluoronaphthalen-1-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoate;ethyl 2-[4-(4-cyano-2-fluorophenyl)isoquinolin-6-yl]sulfanyl-2-methylpropanoate;ethyl 2-[4-(4-cyanonaphthalen-1-yl)-8-fluoroisoquinolin-6-yl]sulfanyl-2-methylpropanoate;ethyl 2-[4-(5-cyanonaphthalen-1-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoate;ethyl 2-[4-(4-cyanophenyl)isoquinolin-6-yl]oxypropanoate
SMILESCCOC(=O)C(C)(C)Sc1cc(F)c2cncc(-c3ccc(C#N)c4ccccc34)c2c1.CCOC(=O)C(C)(C)Sc1ccc2cncc(-c3ccc(C#N)c4ccc(F)cc34)c2c1.CCOC(=O)C(C)(C)Sc1ccc2cncc(-c3ccc(C#N)cc3F)c2c1.CCOC(=O)C(C)(C)Sc1ccc2cncc(-c3cccc4c(C#N)cccc34)c2c1.CCOC(=O)C(C)(C)Sc1ccc2cncc(C3=CC=C(C#N)C4OCCOC34)c2c1.CCOC(=O)C(C)Oc1ccc2cncc(-c3ccc(C#N)cc3)c2c1
InChIInChI=1S/2C26H21FN2O2S.C26H22N2O2S.C24H24N2O4S.C22H19FN2O2S.C21H18N2O3/c1-4-31-25(30)26(2,3)32-19-8-5-17-14-29-15-24(22(17)12-19)21-9-6-16(13-28)20-10-7-18(27)11-23(20)21;1-4-31-25(30)26(2,3)32-17-11-21-22(14-29-15-23(21)24(27)12-17)20-10-9-16(13-28)18-7-5-6-8-19(18)20;1-4-30-25(29)26(2,3)31-19-12-11-18-15-28-16-24(23(18)13-19)22-10-6-8-20-17(14-27)7-5-9-21(20)22;1-4-28-23(27)24(2,3)31-17-7-5-16-13-26-14-20(19(16)11-17)18-8-6-15(12-25)21-22(18)30-10-9-29-21;1-4-27-21(26)22(2,3)28-16-7-6-15-12-25-13-19(18(15)10-16)17-8-5-14(11-24)9-20(17)23;1-3-25-21(24)14(2)26-18-9-8-17-12-23-13-20(19(17)10-18)16-6-4-15(11-22)5-7-16/h2*5-12,14-15H,4H2,1-3H3;5-13,15-16H,4H2,1-3H3;5-8,11,13-14,21-22H,4,9-10H2,1-3H3;5-10,12-13H,4H2,1-3H3;4-10,12-14H,3H2,1-2H3
InChIKeyKLXPQSBJFQENBQ-UHFFFAOYSA-N
XLogP33.11
TPSA405.57 Ų
H-Bond Donors
H-Bond Acceptors32
Rotatable Bonds30
Heavy Atoms180
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002492.99
LogP ≤ 533.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze ethyl 2-[4-(8-cyano-2,3,4a,8a-tetrahydro-1,4-benzodioxin-5-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoate;ethyl 2-[4-(4-cyano-7-fluoronaphthalen-1-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoate;ethyl 2-[4-(4-cyano-2-fluorophenyl)isoquinolin-6-yl]sulfanyl-2-methylpropanoate;ethyl 2-[4-(4-cyanonaphthalen-1-yl)-8-fluoroisoquinolin-6-yl]sulfanyl-2-methylpropanoate;ethyl 2-[4-(5-cyanonaphthalen-1-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoate;ethyl 2-[4-(4-cyanophenyl)isoquinolin-6-yl]oxypropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(8-cyano-2,3,4a,8a-tetrahydro-1,4-benzodioxin-5-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoate;ethyl 2-[4-(4-cyano-7-fluoronaphthalen-1-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoate;ethyl 2-[4-(4-cyano-2-fluorophenyl)isoquinolin-6-yl]sulfanyl-2-methylpropanoate;ethyl 2-[4-(4-cyanonaphthalen-1-yl)-8-fluoroisoquinolin-6-yl]sulfanyl-2-methylpropanoate;ethyl 2-[4-(5-cyanonaphthalen-1-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoate;ethyl 2-[4-(4-cyanophenyl)isoquinolin-6-yl]oxypropanoate?
The IUPAC name of ethyl 2-[4-(8-cyano-2,3,4a,8a-tetrahydro-1,4-benzodioxin-5-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoate;ethyl 2-[4-(4-cyano-7-fluoronaphthalen-1-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoate;ethyl 2-[4-(4-cyano-2-fluorophenyl)isoquinolin-6-yl]sulfanyl-2-methylpropanoate;ethyl 2-[4-(4-cyanonaphthalen-1-yl)-8-fluoroisoquinolin-6-yl]sulfanyl-2-methylpropanoate;ethyl 2-[4-(5-cyanonaphthalen-1-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoate;ethyl 2-[4-(4-cyanophenyl)isoquinolin-6-yl]oxypropanoate (CID 159172964) is ethyl 2-[4-(8-cyano-2,3,4a,8a-tetrahydro-1,4-benzodioxin-5-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoate;ethyl 2-[4-(4-cyano-7-fluoronaphthalen-1-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoate;ethyl 2-[4-(4-cyano-2-fluorophenyl)isoquinolin-6-yl]sulfanyl-2-methylpropanoate;ethyl 2-[4-(4-cyanonaphthalen-1-yl)-8-fluoroisoquinolin-6-yl]sulfanyl-2-methylpropanoate;ethyl 2-[4-(5-cyanonaphthalen-1-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoate;ethyl 2-[4-(4-cyanophenyl)isoquinolin-6-yl]oxypropanoate.
What is the SMILES notation for ethyl 2-[4-(8-cyano-2,3,4a,8a-tetrahydro-1,4-benzodioxin-5-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoate;ethyl 2-[4-(4-cyano-7-fluoronaphthalen-1-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoate;ethyl 2-[4-(4-cyano-2-fluorophenyl)isoquinolin-6-yl]sulfanyl-2-methylpropanoate;ethyl 2-[4-(4-cyanonaphthalen-1-yl)-8-fluoroisoquinolin-6-yl]sulfanyl-2-methylpropanoate;ethyl 2-[4-(5-cyanonaphthalen-1-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoate;ethyl 2-[4-(4-cyanophenyl)isoquinolin-6-yl]oxypropanoate?
The canonical SMILES for ethyl 2-[4-(8-cyano-2,3,4a,8a-tetrahydro-1,4-benzodioxin-5-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoate;ethyl 2-[4-(4-cyano-7-fluoronaphthalen-1-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoate;ethyl 2-[4-(4-cyano-2-fluorophenyl)isoquinolin-6-yl]sulfanyl-2-methylpropanoate;ethyl 2-[4-(4-cyanonaphthalen-1-yl)-8-fluoroisoquinolin-6-yl]sulfanyl-2-methylpropanoate;ethyl 2-[4-(5-cyanonaphthalen-1-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoate;ethyl 2-[4-(4-cyanophenyl)isoquinolin-6-yl]oxypropanoate is CCOC(=O)C(C)(C)Sc1cc(F)c2cncc(-c3ccc(C#N)c4ccccc34)c2c1.CCOC(=O)C(C)(C)Sc1ccc2cncc(-c3ccc(C#N)c4ccc(F)cc34)c2c1.CCOC(=O)C(C)(C)Sc1ccc2cncc(-c3ccc(C#N)cc3F)c2c1.CCOC(=O)C(C)(C)Sc1ccc2cncc(-c3cccc4c(C#N)cccc34)c2c1.CCOC(=O)C(C)(C)Sc1ccc2cncc(C3=CC=C(C#N)C4OCCOC34)c2c1.CCOC(=O)C(C)Oc1ccc2cncc(-c3ccc(C#N)cc3)c2c1.
What is the InChIKey of ethyl 2-[4-(8-cyano-2,3,4a,8a-tetrahydro-1,4-benzodioxin-5-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoate;ethyl 2-[4-(4-cyano-7-fluoronaphthalen-1-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoate;ethyl 2-[4-(4-cyano-2-fluorophenyl)isoquinolin-6-yl]sulfanyl-2-methylpropanoate;ethyl 2-[4-(4-cyanonaphthalen-1-yl)-8-fluoroisoquinolin-6-yl]sulfanyl-2-methylpropanoate;ethyl 2-[4-(5-cyanonaphthalen-1-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoate;ethyl 2-[4-(4-cyanophenyl)isoquinolin-6-yl]oxypropanoate?
The InChIKey is KLXPQSBJFQENBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H21FN2O2S.C26H22N2O2S.C24H24N2O4S.C22H19FN2O2S.C21H18N2O3/c1-4-31-25(30)26(2,3)32-19-8-5-17-14-29-15-24(22(17)12-19)21-9-6-16(13-28)20-10-7-18(27)11-23(20)21;1-4-31-25(30)26(2,3)32-17-11-21-22(14-29-15-23(21)24(27)12-17)20-10-9-16(13-28)18-7-5-6-8-19(18)20;1-4-30-25(29)26(2,3)31-19-12-11-18-15-28-16-24(23(18)13-19)22-10-6-8-20-17(14-27)7-5-9-21(20)22;1-4-28-23(27)24(2,3)31-17-7-5-16-13-26-14-20(19(16)11-17)18-8-6-15(12-25)21-22(18)30-10-9-29-21;1-4-27-21(26)22(2,3)28-16-7-6-15-12-25-13-19(18(15)10-16)17-8-5-14(11-24)9-20(17)23;1-3-25-21(24)14(2)26-18-9-8-17-12-23-13-20(19(17)10-18)16-6-4-15(11-22)5-7-16/h2*5-12,14-15H,4H2,1-3H3;5-13,15-16H,4H2,1-3H3;5-8,11,13-14,21-22H,4,9-10H2,1-3H3;5-10,12-13H,4H2,1-3H3;4-10,12-14H,3H2,1-2H3.
What are the key properties of ethyl 2-[4-(8-cyano-2,3,4a,8a-tetrahydro-1,4-benzodioxin-5-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoate;ethyl 2-[4-(4-cyano-7-fluoronaphthalen-1-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoate;ethyl 2-[4-(4-cyano-2-fluorophenyl)isoquinolin-6-yl]sulfanyl-2-methylpropanoate;ethyl 2-[4-(4-cyanonaphthalen-1-yl)-8-fluoroisoquinolin-6-yl]sulfanyl-2-methylpropanoate;ethyl 2-[4-(5-cyanonaphthalen-1-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoate;ethyl 2-[4-(4-cyanophenyl)isoquinolin-6-yl]oxypropanoate?
ethyl 2-[4-(8-cyano-2,3,4a,8a-tetrahydro-1,4-benzodioxin-5-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoate;ethyl 2-[4-(4-cyano-7-fluoronaphthalen-1-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoate;ethyl 2-[4-(4-cyano-2-fluorophenyl)isoquinolin-6-yl]sulfanyl-2-methylpropanoate;ethyl 2-[4-(4-cyanonaphthalen-1-yl)-8-fluoroisoquinolin-6-yl]sulfanyl-2-methylpropanoate;ethyl 2-[4-(5-cyanonaphthalen-1-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoate;ethyl 2-[4-(4-cyanophenyl)isoquinolin-6-yl]oxypropanoate has a molecular weight of 2492.99 g/mol, XLogP of 33.11, 30 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(8-cyano-2,3,4a,8a-tetrahydro-1,4-benzodioxin-5-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoate;ethyl 2-[4-(4-cyano-7-fluoronaphthalen-1-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoate;ethyl 2-[4-(4-cyano-2-fluorophenyl)isoquinolin-6-yl]sulfanyl-2-methylpropanoate;ethyl 2-[4-(4-cyanonaphthalen-1-yl)-8-fluoroisoquinolin-6-yl]sulfanyl-2-methylpropanoate;ethyl 2-[4-(5-cyanonaphthalen-1-yl)isoquinolin-6-yl]sulfanyl-2-methylpropanoate;ethyl 2-[4-(4-cyanophenyl)isoquinolin-6-yl]oxypropanoate is sourced from PubChem (CID 159172964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).