1-[2-(7-azaspiro[3.5]nonan-7-yl)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(cyclohexylamino)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-cyclopropylpiperidin-1-yl)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methyl-1,4-diazepan-1-yl)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-(2-piperidin-1-yl-4-pyridinyl)ethanone;2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone;2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-[2-(4-propylpiperazin-1-yl)-4-pyridinyl]ethanone

C231H245N59O9 — CID 159096594

IUPAC1-[2-(7-azaspiro[3.5]nonan-7-yl)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(cyclohexylamino)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-cyclopropylpiperidin-1-yl)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methyl-1,4-diazepan-1-yl)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-(2-piperidin-1-yl-4-pyridinyl)ethanone;2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone;2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-[2-(4-propylpiperazin-1-yl)-4-pyridinyl]ethanone
SMILESCC(C)N1CCN(c2cc(C(=O)Cc3cc4cc(-c5cn(C)nn5)ccc4cn3)ccn2)CC1.CCCN1CCN(c2cc(C(=O)Cc3cc4cc(-c5cn(C)nn5)ccc4cn3)ccn2)CC1.CN1CCC2(CC1)CN(c1cc(C(=O)Cc3cc4cc(-c5cn(C)nn5)ccc4cn3)ccn1)C2.CN1CCCN(c2cc(C(=O)Cc3cc4cc(-c5cn(C)nn5)ccc4cn3)ccn2)CC1.CN1CCN(c2cc(C(=O)Cc3cc4cc(-c5cn(C)nn5)ccc4cn3)ccn2)CC1.Cn1cc(-c2ccc3cnc(CC(=O)c4ccnc(N5CCC(C6CC6)CC5)c4)cc3c2)nn1.Cn1cc(-c2ccc3cnc(CC(=O)c4ccnc(N5CCC6(CCC6)CC5)c4)cc3c2)nn1.Cn1cc(-c2ccc3cnc(CC(=O)c4ccnc(N5CCCCC5)c4)cc3c2)nn1.Cn1cc(-c2ccc3cnc(CC(=O)c4ccnc(NC5CCCCC5)c4)cc3c2)nn1
InChIInChI=1S/C27H29N7O.2C27H28N6O.2C26H29N7O.C25H27N7O.C25H26N6O.C24H25N7O.C24H24N6O/c1-32-9-6-27(7-10-32)17-34(18-27)26-13-20(5-8-28-26)25(35)14-23-12-22-11-19(3-4-21(22)15-29-23)24-16-33(2)31-30-24;1-32-18-24(30-31-32)19-3-4-21-17-29-23(14-22(21)13-19)16-25(34)20-5-10-28-26(15-20)33-11-8-27(9-12-33)6-2-7-27;1-32-17-25(30-31-32)20-4-5-22-16-29-24(13-23(22)12-20)15-26(34)21-6-9-28-27(14-21)33-10-7-19(8-11-33)18-2-3-18;1-18(2)32-8-10-33(11-9-32)26-14-20(6-7-27-26)25(34)15-23-13-22-12-19(4-5-21(22)16-28-23)24-17-31(3)30-29-24;1-3-8-32-9-11-33(12-10-32)26-15-20(6-7-27-26)25(34)16-23-14-22-13-19(4-5-21(22)17-28-23)24-18-31(2)30-29-24;1-30-8-3-9-32(11-10-30)25-14-19(6-7-26-25)24(33)15-22-13-21-12-18(4-5-20(21)16-27-22)23-17-31(2)29-28-23;1-31-16-23(29-30-31)17-7-8-19-15-27-22(12-20(19)11-17)14-24(32)18-9-10-26-25(13-18)28-21-5-3-2-4-6-21;1-29-7-9-31(10-8-29)24-13-18(5-6-25-24)23(32)14-21-12-20-11-17(3-4-19(20)15-26-21)22-16-30(2)28-27-22;1-29-16-22(27-28-29)17-5-6-19-15-26-21(12-20(19)11-17)14-23(31)18-7-8-25-24(13-18)30-9-3-2-4-10-30/h3-5,8,11-13,15-16H,6-7,9-10,14,17-18H2,1-2H3;3-5,10,13-15,17-18H,2,6-9,11-12,16H2,1H3;4-6,9,12-14,16-19H,2-3,7-8,10-11,15H2,1H3;4-7,12-14,16-18H,8-11,15H2,1-3H3;4-7,13-15,17-18H,3,8-12,16H2,1-2H3;4-7,12-14,16-17H,3,8-11,15H2,1-2H3;7-13,15-16,21H,2-6,14H2,1H3,(H,26,28);3-6,11-13,15-16H,7-10,14H2,1-2H3;5-8,11-13,15-16H,2-4,9-10,14H2,1H3
InChIKeyKCTDFZOFBKMAAT-UHFFFAOYSA-N
MW3991.90 g/mol
LogP33.28
Rot. Bonds50

About 1-[2-(7-azaspiro[3.5]nonan-7-yl)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(cyclohexylamino)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-cyclopropylpiperidin-1-yl)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methyl-1,4-diazepan-1-yl)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-(2-piperidin-1-yl-4-pyridinyl)ethanone;2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone;2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-[2-(4-propylpiperazin-1-yl)-4-pyridinyl]ethanone

1-[2-(7-azaspiro[3.5]nonan-7-yl)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(cyclohexylamino)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-cyclopropylpiperidin-1-yl)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methyl-1,4-diazepan-1-yl)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-(2-piperidin-1-yl-4-pyridinyl)ethanone;2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone;2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-[2-(4-propylpiperazin-1-yl)-4-pyridinyl]ethanone (PubChem CID 159096594) has the molecular formula C231H245N59O9 and a molecular weight of 3991.90 g/mol. Its IUPAC name is 1-[2-(7-azaspiro[3.5]nonan-7-yl)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(cyclohexylamino)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-cyclopropylpiperidin-1-yl)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methyl-1,4-diazepan-1-yl)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-(2-piperidin-1-yl-4-pyridinyl)ethanone;2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone;2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-[2-(4-propylpiperazin-1-yl)-4-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[2-(7-azaspiro[3.5]nonan-7-yl)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(cyclohexylamino)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-cyclopropylpiperidin-1-yl)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methyl-1,4-diazepan-1-yl)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-(2-piperidin-1-yl-4-pyridinyl)ethanone;2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone;2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-[2-(4-propylpiperazin-1-yl)-4-pyridinyl]ethanone
PubChem CID159096594
Molecular FormulaC231H245N59O9
Molecular Weight3991.90 g/mol
Exact Mass3989.05
IUPAC Name1-[2-(7-azaspiro[3.5]nonan-7-yl)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(cyclohexylamino)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-cyclopropylpiperidin-1-yl)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methyl-1,4-diazepan-1-yl)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-(2-piperidin-1-yl-4-pyridinyl)ethanone;2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone;2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-[2-(4-propylpiperazin-1-yl)-4-pyridinyl]ethanone
SMILESCC(C)N1CCN(c2cc(C(=O)Cc3cc4cc(-c5cn(C)nn5)ccc4cn3)ccn2)CC1.CCCN1CCN(c2cc(C(=O)Cc3cc4cc(-c5cn(C)nn5)ccc4cn3)ccn2)CC1.CN1CCC2(CC1)CN(c1cc(C(=O)Cc3cc4cc(-c5cn(C)nn5)ccc4cn3)ccn1)C2.CN1CCCN(c2cc(C(=O)Cc3cc4cc(-c5cn(C)nn5)ccc4cn3)ccn2)CC1.CN1CCN(c2cc(C(=O)Cc3cc4cc(-c5cn(C)nn5)ccc4cn3)ccn2)CC1.Cn1cc(-c2ccc3cnc(CC(=O)c4ccnc(N5CCC(C6CC6)CC5)c4)cc3c2)nn1.Cn1cc(-c2ccc3cnc(CC(=O)c4ccnc(N5CCC6(CCC6)CC5)c4)cc3c2)nn1.Cn1cc(-c2ccc3cnc(CC(=O)c4ccnc(N5CCCCC5)c4)cc3c2)nn1.Cn1cc(-c2ccc3cnc(CC(=O)c4ccnc(NC5CCCCC5)c4)cc3c2)nn1
InChIInChI=1S/C27H29N7O.2C27H28N6O.2C26H29N7O.C25H27N7O.C25H26N6O.C24H25N7O.C24H24N6O/c1-32-9-6-27(7-10-32)17-34(18-27)26-13-20(5-8-28-26)25(35)14-23-12-22-11-19(3-4-21(22)15-29-23)24-16-33(2)31-30-24;1-32-18-24(30-31-32)19-3-4-21-17-29-23(14-22(21)13-19)16-25(34)20-5-10-28-26(15-20)33-11-8-27(9-12-33)6-2-7-27;1-32-17-25(30-31-32)20-4-5-22-16-29-24(13-23(22)12-20)15-26(34)21-6-9-28-27(14-21)33-10-7-19(8-11-33)18-2-3-18;1-18(2)32-8-10-33(11-9-32)26-14-20(6-7-27-26)25(34)15-23-13-22-12-19(4-5-21(22)16-28-23)24-17-31(3)30-29-24;1-3-8-32-9-11-33(12-10-32)26-15-20(6-7-27-26)25(34)16-23-14-22-13-19(4-5-21(22)17-28-23)24-18-31(2)30-29-24;1-30-8-3-9-32(11-10-30)25-14-19(6-7-26-25)24(33)15-22-13-21-12-18(4-5-20(21)16-27-22)23-17-31(2)29-28-23;1-31-16-23(29-30-31)17-7-8-19-15-27-22(12-20(19)11-17)14-24(32)18-9-10-26-25(13-18)28-21-5-3-2-4-6-21;1-29-7-9-31(10-8-29)24-13-18(5-6-25-24)23(32)14-21-12-20-11-17(3-4-19(20)15-26-21)22-16-30(2)28-27-22;1-29-16-22(27-28-29)17-5-6-19-15-26-21(12-20(19)11-17)14-23(31)18-7-8-25-24(13-18)30-9-3-2-4-10-30/h3-5,8,11-13,15-16H,6-7,9-10,14,17-18H2,1-2H3;3-5,10,13-15,17-18H,2,6-9,11-12,16H2,1H3;4-6,9,12-14,16-19H,2-3,7-8,10-11,15H2,1H3;4-7,12-14,16-18H,8-11,15H2,1-3H3;4-7,13-15,17-18H,3,8-12,16H2,1-2H3;4-7,12-14,16-17H,3,8-11,15H2,1-2H3;7-13,15-16,21H,2-6,14H2,1H3,(H,26,28);3-6,11-13,15-16H,7-10,14H2,1-2H3;5-8,11-13,15-16H,2-4,9-10,14H2,1H3
InChIKeyKCTDFZOFBKMAAT-UHFFFAOYSA-N
XLogP33.28
TPSA716.19 Ų
H-Bond Donors1
H-Bond Acceptors68
Rotatable Bonds50
Heavy Atoms299
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003991.90
LogP ≤ 533.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1068

Analyze 1-[2-(7-azaspiro[3.5]nonan-7-yl)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(cyclohexylamino)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-cyclopropylpiperidin-1-yl)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methyl-1,4-diazepan-1-yl)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-(2-piperidin-1-yl-4-pyridinyl)ethanone;2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone;2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-[2-(4-propylpiperazin-1-yl)-4-pyridinyl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(7-azaspiro[3.5]nonan-7-yl)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(cyclohexylamino)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-cyclopropylpiperidin-1-yl)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methyl-1,4-diazepan-1-yl)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-(2-piperidin-1-yl-4-pyridinyl)ethanone;2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone;2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-[2-(4-propylpiperazin-1-yl)-4-pyridinyl]ethanone?
The IUPAC name of 1-[2-(7-azaspiro[3.5]nonan-7-yl)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(cyclohexylamino)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-cyclopropylpiperidin-1-yl)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methyl-1,4-diazepan-1-yl)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-(2-piperidin-1-yl-4-pyridinyl)ethanone;2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone;2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-[2-(4-propylpiperazin-1-yl)-4-pyridinyl]ethanone (CID 159096594) is 1-[2-(7-azaspiro[3.5]nonan-7-yl)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(cyclohexylamino)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-cyclopropylpiperidin-1-yl)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methyl-1,4-diazepan-1-yl)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-(2-piperidin-1-yl-4-pyridinyl)ethanone;2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone;2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-[2-(4-propylpiperazin-1-yl)-4-pyridinyl]ethanone.
What is the SMILES notation for 1-[2-(7-azaspiro[3.5]nonan-7-yl)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(cyclohexylamino)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-cyclopropylpiperidin-1-yl)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methyl-1,4-diazepan-1-yl)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-(2-piperidin-1-yl-4-pyridinyl)ethanone;2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone;2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-[2-(4-propylpiperazin-1-yl)-4-pyridinyl]ethanone?
The canonical SMILES for 1-[2-(7-azaspiro[3.5]nonan-7-yl)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(cyclohexylamino)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-cyclopropylpiperidin-1-yl)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methyl-1,4-diazepan-1-yl)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-(2-piperidin-1-yl-4-pyridinyl)ethanone;2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone;2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-[2-(4-propylpiperazin-1-yl)-4-pyridinyl]ethanone is CC(C)N1CCN(c2cc(C(=O)Cc3cc4cc(-c5cn(C)nn5)ccc4cn3)ccn2)CC1.CCCN1CCN(c2cc(C(=O)Cc3cc4cc(-c5cn(C)nn5)ccc4cn3)ccn2)CC1.CN1CCC2(CC1)CN(c1cc(C(=O)Cc3cc4cc(-c5cn(C)nn5)ccc4cn3)ccn1)C2.CN1CCCN(c2cc(C(=O)Cc3cc4cc(-c5cn(C)nn5)ccc4cn3)ccn2)CC1.CN1CCN(c2cc(C(=O)Cc3cc4cc(-c5cn(C)nn5)ccc4cn3)ccn2)CC1.Cn1cc(-c2ccc3cnc(CC(=O)c4ccnc(N5CCC(C6CC6)CC5)c4)cc3c2)nn1.Cn1cc(-c2ccc3cnc(CC(=O)c4ccnc(N5CCC6(CCC6)CC5)c4)cc3c2)nn1.Cn1cc(-c2ccc3cnc(CC(=O)c4ccnc(N5CCCCC5)c4)cc3c2)nn1.Cn1cc(-c2ccc3cnc(CC(=O)c4ccnc(NC5CCCCC5)c4)cc3c2)nn1.
What is the InChIKey of 1-[2-(7-azaspiro[3.5]nonan-7-yl)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(cyclohexylamino)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-cyclopropylpiperidin-1-yl)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methyl-1,4-diazepan-1-yl)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-(2-piperidin-1-yl-4-pyridinyl)ethanone;2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone;2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-[2-(4-propylpiperazin-1-yl)-4-pyridinyl]ethanone?
The InChIKey is KCTDFZOFBKMAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O.2C27H28N6O.2C26H29N7O.C25H27N7O.C25H26N6O.C24H25N7O.C24H24N6O/c1-32-9-6-27(7-10-32)17-34(18-27)26-13-20(5-8-28-26)25(35)14-23-12-22-11-19(3-4-21(22)15-29-23)24-16-33(2)31-30-24;1-32-18-24(30-31-32)19-3-4-21-17-29-23(14-22(21)13-19)16-25(34)20-5-10-28-26(15-20)33-11-8-27(9-12-33)6-2-7-27;1-32-17-25(30-31-32)20-4-5-22-16-29-24(13-23(22)12-20)15-26(34)21-6-9-28-27(14-21)33-10-7-19(8-11-33)18-2-3-18;1-18(2)32-8-10-33(11-9-32)26-14-20(6-7-27-26)25(34)15-23-13-22-12-19(4-5-21(22)16-28-23)24-17-31(3)30-29-24;1-3-8-32-9-11-33(12-10-32)26-15-20(6-7-27-26)25(34)16-23-14-22-13-19(4-5-21(22)17-28-23)24-18-31(2)30-29-24;1-30-8-3-9-32(11-10-30)25-14-19(6-7-26-25)24(33)15-22-13-21-12-18(4-5-20(21)16-27-22)23-17-31(2)29-28-23;1-31-16-23(29-30-31)17-7-8-19-15-27-22(12-20(19)11-17)14-24(32)18-9-10-26-25(13-18)28-21-5-3-2-4-6-21;1-29-7-9-31(10-8-29)24-13-18(5-6-25-24)23(32)14-21-12-20-11-17(3-4-19(20)15-26-21)22-16-30(2)28-27-22;1-29-16-22(27-28-29)17-5-6-19-15-26-21(12-20(19)11-17)14-23(31)18-7-8-25-24(13-18)30-9-3-2-4-10-30/h3-5,8,11-13,15-16H,6-7,9-10,14,17-18H2,1-2H3;3-5,10,13-15,17-18H,2,6-9,11-12,16H2,1H3;4-6,9,12-14,16-19H,2-3,7-8,10-11,15H2,1H3;4-7,12-14,16-18H,8-11,15H2,1-3H3;4-7,13-15,17-18H,3,8-12,16H2,1-2H3;4-7,12-14,16-17H,3,8-11,15H2,1-2H3;7-13,15-16,21H,2-6,14H2,1H3,(H,26,28);3-6,11-13,15-16H,7-10,14H2,1-2H3;5-8,11-13,15-16H,2-4,9-10,14H2,1H3.
What are the key properties of 1-[2-(7-azaspiro[3.5]nonan-7-yl)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(cyclohexylamino)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-cyclopropylpiperidin-1-yl)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methyl-1,4-diazepan-1-yl)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-(2-piperidin-1-yl-4-pyridinyl)ethanone;2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone;2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-[2-(4-propylpiperazin-1-yl)-4-pyridinyl]ethanone?
1-[2-(7-azaspiro[3.5]nonan-7-yl)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(cyclohexylamino)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-cyclopropylpiperidin-1-yl)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methyl-1,4-diazepan-1-yl)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-(2-piperidin-1-yl-4-pyridinyl)ethanone;2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone;2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-[2-(4-propylpiperazin-1-yl)-4-pyridinyl]ethanone has a molecular weight of 3991.90 g/mol, XLogP of 33.28, 50 rotatable bonds, 1 hydrogen bond donors, and 68 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(7-azaspiro[3.5]nonan-7-yl)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(cyclohexylamino)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-cyclopropylpiperidin-1-yl)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methyl-1,4-diazepan-1-yl)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-(2-piperidin-1-yl-4-pyridinyl)ethanone;2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone;2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-[2-(4-propylpiperazin-1-yl)-4-pyridinyl]ethanone is sourced from PubChem (CID 159096594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).