1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(2-methyl-1H-pyrrolo[3,2-b]pyridin-6-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-([1,3]oxazolo[5,4-b]pyridin-6-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(5H-pyrrolo[2,3-b]pyrazin-2-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(5H-pyrrolo[2,3-b]pyrazin-3-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1H-pyrrolo[2,3-c]pyridin-4-yl)isoquinolin-3-yl]ethanone;2-[6-[6-(piperidin-4-ylamino)pyrazin-2-yl]isoquinolin-3-yl]-1-(1-propan-2-ylpyrazol-4-yl)ethanone

C222H213N51O9 — CID 160811719

IUPAC1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(2-methyl-1H-pyrrolo[3,2-b]pyridin-6-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-([1,3]oxazolo[5,4-b]pyridin-6-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(5H-pyrrolo[2,3-b]pyrazin-2-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(5H-pyrrolo[2,3-b]pyrazin-3-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1H-pyrrolo[2,3-c]pyridin-4-yl)isoquinolin-3-yl]ethanone;2-[6-[6-(piperidin-4-ylamino)pyrazin-2-yl]isoquinolin-3-yl]-1-(1-propan-2-ylpyrazol-4-yl)ethanone
SMILESCC(C)n1cc(C(=O)Cc2cc3cc(-c4cncc(NC5CCNCC5)n4)ccc3cn2)cn1.CN1CCN(c2cc(C(=O)Cc3cc4cc(-c5cnc6[nH]ccc6n5)ccc4cn3)ccn2)CC1.CN1CCN(c2cc(C(=O)Cc3cc4cc(-c5cnc6cc[nH]c6n5)ccc4cn3)ccn2)CC1.CN1CCN(c2cc(C(=O)Cc3cc4cc(-c5cnc6ocnc6c5)ccc4cn3)ccn2)CC1.CN1CCN(c2cc(C(=O)Cc3cc4cc(-c5cncc6[nH]ccc56)ccc4cn3)ccn2)CC1.Cc1c[nH]c2ncc(-c3ccc4cnc(CC(=O)c5ccnc(N6CCN(C)CC6)c5)cc4c3)cc12.Cc1cc2cc(-c3ccc4cnc(CC(=O)c5ccnc(N6CCN(C)CC6)c5)cc4c3)cnc2[nH]1.Cc1cc2ncc(-c3ccc4cnc(CC(=O)c5ccnc(N6CCN(C)CC6)c5)cc4c3)cc2[nH]1
InChIInChI=1S/3C29H28N6O.C28H26N6O.2C27H25N7O.C27H24N6O2.C26H29N7O/c1-19-16-32-29-26(19)13-24(18-33-29)20-3-4-22-17-31-25(12-23(22)11-20)15-27(36)21-5-6-30-28(14-21)35-9-7-34(2)8-10-35;1-19-11-24-13-25(18-32-29(24)33-19)20-3-4-22-17-31-26(14-23(22)12-20)16-27(36)21-5-6-30-28(15-21)35-9-7-34(2)8-10-35;1-19-11-26-27(33-19)14-24(18-32-26)20-3-4-22-17-31-25(13-23(22)12-20)16-28(36)21-5-6-30-29(15-21)35-9-7-34(2)8-10-35;1-33-8-10-34(11-9-33)28-14-20(4-6-31-28)27(35)15-23-13-22-12-19(2-3-21(22)16-32-23)25-17-29-18-26-24(25)5-7-30-26;1-33-8-10-34(11-9-33)26-14-19(4-6-28-26)25(35)15-22-13-21-12-18(2-3-20(21)16-30-22)24-17-31-27-23(32-24)5-7-29-27;1-33-8-10-34(11-9-33)26-14-19(4-6-28-26)25(35)15-22-13-21-12-18(2-3-20(21)16-30-22)24-17-31-23-5-7-29-27(23)32-24;1-32-6-8-33(9-7-32)26-13-19(4-5-28-26)25(34)14-23-11-21-10-18(2-3-20(21)15-29-23)22-12-24-27(30-16-22)35-17-31-24;1-17(2)33-16-21(13-30-33)25(34)11-23-10-20-9-18(3-4-19(20)12-29-23)24-14-28-15-26(32-24)31-22-5-7-27-8-6-22/h3-6,11-14,16-18H,7-10,15H2,1-2H3,(H,32,33);3-6,11-15,17-18H,7-10,16H2,1-2H3,(H,32,33);3-6,11-15,17-18,33H,7-10,16H2,1-2H3;2-7,12-14,16-18,30H,8-11,15H2,1H3;2-7,12-14,16-17H,8-11,15H2,1H3,(H,29,31);2-7,12-14,16-17H,8-11,15H2,1H3,(H,29,32);2-5,10-13,15-17H,6-9,14H2,1H3;3-4,9-10,12-17,22,27H,5-8,11H2,1-2H3,(H,31,32)
InChIKeySEJOGTSRKSDXCX-UHFFFAOYSA-N
MW3739.49 g/mol
LogP33.89
Rot. Bonds42

About 1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(2-methyl-1H-pyrrolo[3,2-b]pyridin-6-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-([1,3]oxazolo[5,4-b]pyridin-6-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(5H-pyrrolo[2,3-b]pyrazin-2-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(5H-pyrrolo[2,3-b]pyrazin-3-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1H-pyrrolo[2,3-c]pyridin-4-yl)isoquinolin-3-yl]ethanone;2-[6-[6-(piperidin-4-ylamino)pyrazin-2-yl]isoquinolin-3-yl]-1-(1-propan-2-ylpyrazol-4-yl)ethanone

1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(2-methyl-1H-pyrrolo[3,2-b]pyridin-6-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-([1,3]oxazolo[5,4-b]pyridin-6-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(5H-pyrrolo[2,3-b]pyrazin-2-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(5H-pyrrolo[2,3-b]pyrazin-3-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1H-pyrrolo[2,3-c]pyridin-4-yl)isoquinolin-3-yl]ethanone;2-[6-[6-(piperidin-4-ylamino)pyrazin-2-yl]isoquinolin-3-yl]-1-(1-propan-2-ylpyrazol-4-yl)ethanone (PubChem CID 160811719) has the molecular formula C222H213N51O9 and a molecular weight of 3739.49 g/mol. Its IUPAC name is 1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(2-methyl-1H-pyrrolo[3,2-b]pyridin-6-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-([1,3]oxazolo[5,4-b]pyridin-6-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(5H-pyrrolo[2,3-b]pyrazin-2-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(5H-pyrrolo[2,3-b]pyrazin-3-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1H-pyrrolo[2,3-c]pyridin-4-yl)isoquinolin-3-yl]ethanone;2-[6-[6-(piperidin-4-ylamino)pyrazin-2-yl]isoquinolin-3-yl]-1-(1-propan-2-ylpyrazol-4-yl)ethanone.

Molecular Properties

Compound Name1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(2-methyl-1H-pyrrolo[3,2-b]pyridin-6-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-([1,3]oxazolo[5,4-b]pyridin-6-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(5H-pyrrolo[2,3-b]pyrazin-2-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(5H-pyrrolo[2,3-b]pyrazin-3-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1H-pyrrolo[2,3-c]pyridin-4-yl)isoquinolin-3-yl]ethanone;2-[6-[6-(piperidin-4-ylamino)pyrazin-2-yl]isoquinolin-3-yl]-1-(1-propan-2-ylpyrazol-4-yl)ethanone
PubChem CID160811719
Molecular FormulaC222H213N51O9
Molecular Weight3739.49 g/mol
Exact Mass3736.78
IUPAC Name1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(2-methyl-1H-pyrrolo[3,2-b]pyridin-6-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-([1,3]oxazolo[5,4-b]pyridin-6-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(5H-pyrrolo[2,3-b]pyrazin-2-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(5H-pyrrolo[2,3-b]pyrazin-3-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1H-pyrrolo[2,3-c]pyridin-4-yl)isoquinolin-3-yl]ethanone;2-[6-[6-(piperidin-4-ylamino)pyrazin-2-yl]isoquinolin-3-yl]-1-(1-propan-2-ylpyrazol-4-yl)ethanone
SMILESCC(C)n1cc(C(=O)Cc2cc3cc(-c4cncc(NC5CCNCC5)n4)ccc3cn2)cn1.CN1CCN(c2cc(C(=O)Cc3cc4cc(-c5cnc6[nH]ccc6n5)ccc4cn3)ccn2)CC1.CN1CCN(c2cc(C(=O)Cc3cc4cc(-c5cnc6cc[nH]c6n5)ccc4cn3)ccn2)CC1.CN1CCN(c2cc(C(=O)Cc3cc4cc(-c5cnc6ocnc6c5)ccc4cn3)ccn2)CC1.CN1CCN(c2cc(C(=O)Cc3cc4cc(-c5cncc6[nH]ccc56)ccc4cn3)ccn2)CC1.Cc1c[nH]c2ncc(-c3ccc4cnc(CC(=O)c5ccnc(N6CCN(C)CC6)c5)cc4c3)cc12.Cc1cc2cc(-c3ccc4cnc(CC(=O)c5ccnc(N6CCN(C)CC6)c5)cc4c3)cnc2[nH]1.Cc1cc2ncc(-c3ccc4cnc(CC(=O)c5ccnc(N6CCN(C)CC6)c5)cc4c3)cc2[nH]1
InChIInChI=1S/3C29H28N6O.C28H26N6O.2C27H25N7O.C27H24N6O2.C26H29N7O/c1-19-16-32-29-26(19)13-24(18-33-29)20-3-4-22-17-31-25(12-23(22)11-20)15-27(36)21-5-6-30-28(14-21)35-9-7-34(2)8-10-35;1-19-11-24-13-25(18-32-29(24)33-19)20-3-4-22-17-31-26(14-23(22)12-20)16-27(36)21-5-6-30-28(15-21)35-9-7-34(2)8-10-35;1-19-11-26-27(33-19)14-24(18-32-26)20-3-4-22-17-31-25(13-23(22)12-20)16-28(36)21-5-6-30-29(15-21)35-9-7-34(2)8-10-35;1-33-8-10-34(11-9-33)28-14-20(4-6-31-28)27(35)15-23-13-22-12-19(2-3-21(22)16-32-23)25-17-29-18-26-24(25)5-7-30-26;1-33-8-10-34(11-9-33)26-14-19(4-6-28-26)25(35)15-22-13-21-12-18(2-3-20(21)16-30-22)24-17-31-27-23(32-24)5-7-29-27;1-33-8-10-34(11-9-33)26-14-19(4-6-28-26)25(35)15-22-13-21-12-18(2-3-20(21)16-30-22)24-17-31-23-5-7-29-27(23)32-24;1-32-6-8-33(9-7-32)26-13-19(4-5-28-26)25(34)14-23-11-21-10-18(2-3-20(21)15-29-23)22-12-24-27(30-16-22)35-17-31-24;1-17(2)33-16-21(13-30-33)25(34)11-23-10-20-9-18(3-4-19(20)12-29-23)24-14-28-15-26(32-24)31-22-5-7-27-8-6-22/h3-6,11-14,16-18H,7-10,15H2,1-2H3,(H,32,33);3-6,11-15,17-18H,7-10,16H2,1-2H3,(H,32,33);3-6,11-15,17-18,33H,7-10,16H2,1-2H3;2-7,12-14,16-18,30H,8-11,15H2,1H3;2-7,12-14,16-17H,8-11,15H2,1H3,(H,29,31);2-7,12-14,16-17H,8-11,15H2,1H3,(H,29,32);2-5,10-13,15-17H,6-9,14H2,1H3;3-4,9-10,12-17,22,27H,5-8,11H2,1-2H3,(H,31,32)
InChIKeySEJOGTSRKSDXCX-UHFFFAOYSA-N
XLogP33.89
TPSA679.71 Ų
H-Bond Donors8
H-Bond Acceptors54
Rotatable Bonds42
Heavy Atoms282
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003739.49
LogP ≤ 533.89
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1054

Analyze 1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(2-methyl-1H-pyrrolo[3,2-b]pyridin-6-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-([1,3]oxazolo[5,4-b]pyridin-6-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(5H-pyrrolo[2,3-b]pyrazin-2-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(5H-pyrrolo[2,3-b]pyrazin-3-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1H-pyrrolo[2,3-c]pyridin-4-yl)isoquinolin-3-yl]ethanone;2-[6-[6-(piperidin-4-ylamino)pyrazin-2-yl]isoquinolin-3-yl]-1-(1-propan-2-ylpyrazol-4-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(2-methyl-1H-pyrrolo[3,2-b]pyridin-6-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-([1,3]oxazolo[5,4-b]pyridin-6-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(5H-pyrrolo[2,3-b]pyrazin-2-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(5H-pyrrolo[2,3-b]pyrazin-3-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1H-pyrrolo[2,3-c]pyridin-4-yl)isoquinolin-3-yl]ethanone;2-[6-[6-(piperidin-4-ylamino)pyrazin-2-yl]isoquinolin-3-yl]-1-(1-propan-2-ylpyrazol-4-yl)ethanone?
The IUPAC name of 1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(2-methyl-1H-pyrrolo[3,2-b]pyridin-6-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-([1,3]oxazolo[5,4-b]pyridin-6-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(5H-pyrrolo[2,3-b]pyrazin-2-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(5H-pyrrolo[2,3-b]pyrazin-3-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1H-pyrrolo[2,3-c]pyridin-4-yl)isoquinolin-3-yl]ethanone;2-[6-[6-(piperidin-4-ylamino)pyrazin-2-yl]isoquinolin-3-yl]-1-(1-propan-2-ylpyrazol-4-yl)ethanone (CID 160811719) is 1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(2-methyl-1H-pyrrolo[3,2-b]pyridin-6-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-([1,3]oxazolo[5,4-b]pyridin-6-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(5H-pyrrolo[2,3-b]pyrazin-2-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(5H-pyrrolo[2,3-b]pyrazin-3-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1H-pyrrolo[2,3-c]pyridin-4-yl)isoquinolin-3-yl]ethanone;2-[6-[6-(piperidin-4-ylamino)pyrazin-2-yl]isoquinolin-3-yl]-1-(1-propan-2-ylpyrazol-4-yl)ethanone.
What is the SMILES notation for 1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(2-methyl-1H-pyrrolo[3,2-b]pyridin-6-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-([1,3]oxazolo[5,4-b]pyridin-6-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(5H-pyrrolo[2,3-b]pyrazin-2-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(5H-pyrrolo[2,3-b]pyrazin-3-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1H-pyrrolo[2,3-c]pyridin-4-yl)isoquinolin-3-yl]ethanone;2-[6-[6-(piperidin-4-ylamino)pyrazin-2-yl]isoquinolin-3-yl]-1-(1-propan-2-ylpyrazol-4-yl)ethanone?
The canonical SMILES for 1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(2-methyl-1H-pyrrolo[3,2-b]pyridin-6-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-([1,3]oxazolo[5,4-b]pyridin-6-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(5H-pyrrolo[2,3-b]pyrazin-2-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(5H-pyrrolo[2,3-b]pyrazin-3-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1H-pyrrolo[2,3-c]pyridin-4-yl)isoquinolin-3-yl]ethanone;2-[6-[6-(piperidin-4-ylamino)pyrazin-2-yl]isoquinolin-3-yl]-1-(1-propan-2-ylpyrazol-4-yl)ethanone is CC(C)n1cc(C(=O)Cc2cc3cc(-c4cncc(NC5CCNCC5)n4)ccc3cn2)cn1.CN1CCN(c2cc(C(=O)Cc3cc4cc(-c5cnc6[nH]ccc6n5)ccc4cn3)ccn2)CC1.CN1CCN(c2cc(C(=O)Cc3cc4cc(-c5cnc6cc[nH]c6n5)ccc4cn3)ccn2)CC1.CN1CCN(c2cc(C(=O)Cc3cc4cc(-c5cnc6ocnc6c5)ccc4cn3)ccn2)CC1.CN1CCN(c2cc(C(=O)Cc3cc4cc(-c5cncc6[nH]ccc56)ccc4cn3)ccn2)CC1.Cc1c[nH]c2ncc(-c3ccc4cnc(CC(=O)c5ccnc(N6CCN(C)CC6)c5)cc4c3)cc12.Cc1cc2cc(-c3ccc4cnc(CC(=O)c5ccnc(N6CCN(C)CC6)c5)cc4c3)cnc2[nH]1.Cc1cc2ncc(-c3ccc4cnc(CC(=O)c5ccnc(N6CCN(C)CC6)c5)cc4c3)cc2[nH]1.
What is the InChIKey of 1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(2-methyl-1H-pyrrolo[3,2-b]pyridin-6-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-([1,3]oxazolo[5,4-b]pyridin-6-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(5H-pyrrolo[2,3-b]pyrazin-2-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(5H-pyrrolo[2,3-b]pyrazin-3-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1H-pyrrolo[2,3-c]pyridin-4-yl)isoquinolin-3-yl]ethanone;2-[6-[6-(piperidin-4-ylamino)pyrazin-2-yl]isoquinolin-3-yl]-1-(1-propan-2-ylpyrazol-4-yl)ethanone?
The InChIKey is SEJOGTSRKSDXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/3C29H28N6O.C28H26N6O.2C27H25N7O.C27H24N6O2.C26H29N7O/c1-19-16-32-29-26(19)13-24(18-33-29)20-3-4-22-17-31-25(12-23(22)11-20)15-27(36)21-5-6-30-28(14-21)35-9-7-34(2)8-10-35;1-19-11-24-13-25(18-32-29(24)33-19)20-3-4-22-17-31-26(14-23(22)12-20)16-27(36)21-5-6-30-28(15-21)35-9-7-34(2)8-10-35;1-19-11-26-27(33-19)14-24(18-32-26)20-3-4-22-17-31-25(13-23(22)12-20)16-28(36)21-5-6-30-29(15-21)35-9-7-34(2)8-10-35;1-33-8-10-34(11-9-33)28-14-20(4-6-31-28)27(35)15-23-13-22-12-19(2-3-21(22)16-32-23)25-17-29-18-26-24(25)5-7-30-26;1-33-8-10-34(11-9-33)26-14-19(4-6-28-26)25(35)15-22-13-21-12-18(2-3-20(21)16-30-22)24-17-31-27-23(32-24)5-7-29-27;1-33-8-10-34(11-9-33)26-14-19(4-6-28-26)25(35)15-22-13-21-12-18(2-3-20(21)16-30-22)24-17-31-23-5-7-29-27(23)32-24;1-32-6-8-33(9-7-32)26-13-19(4-5-28-26)25(34)14-23-11-21-10-18(2-3-20(21)15-29-23)22-12-24-27(30-16-22)35-17-31-24;1-17(2)33-16-21(13-30-33)25(34)11-23-10-20-9-18(3-4-19(20)12-29-23)24-14-28-15-26(32-24)31-22-5-7-27-8-6-22/h3-6,11-14,16-18H,7-10,15H2,1-2H3,(H,32,33);3-6,11-15,17-18H,7-10,16H2,1-2H3,(H,32,33);3-6,11-15,17-18,33H,7-10,16H2,1-2H3;2-7,12-14,16-18,30H,8-11,15H2,1H3;2-7,12-14,16-17H,8-11,15H2,1H3,(H,29,31);2-7,12-14,16-17H,8-11,15H2,1H3,(H,29,32);2-5,10-13,15-17H,6-9,14H2,1H3;3-4,9-10,12-17,22,27H,5-8,11H2,1-2H3,(H,31,32).
What are the key properties of 1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(2-methyl-1H-pyrrolo[3,2-b]pyridin-6-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-([1,3]oxazolo[5,4-b]pyridin-6-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(5H-pyrrolo[2,3-b]pyrazin-2-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(5H-pyrrolo[2,3-b]pyrazin-3-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1H-pyrrolo[2,3-c]pyridin-4-yl)isoquinolin-3-yl]ethanone;2-[6-[6-(piperidin-4-ylamino)pyrazin-2-yl]isoquinolin-3-yl]-1-(1-propan-2-ylpyrazol-4-yl)ethanone?
1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(2-methyl-1H-pyrrolo[3,2-b]pyridin-6-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-([1,3]oxazolo[5,4-b]pyridin-6-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(5H-pyrrolo[2,3-b]pyrazin-2-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(5H-pyrrolo[2,3-b]pyrazin-3-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1H-pyrrolo[2,3-c]pyridin-4-yl)isoquinolin-3-yl]ethanone;2-[6-[6-(piperidin-4-ylamino)pyrazin-2-yl]isoquinolin-3-yl]-1-(1-propan-2-ylpyrazol-4-yl)ethanone has a molecular weight of 3739.49 g/mol, XLogP of 33.89, 42 rotatable bonds, 8 hydrogen bond donors, and 54 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(2-methyl-1H-pyrrolo[3,2-b]pyridin-6-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-([1,3]oxazolo[5,4-b]pyridin-6-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(5H-pyrrolo[2,3-b]pyrazin-2-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(5H-pyrrolo[2,3-b]pyrazin-3-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1H-pyrrolo[2,3-c]pyridin-4-yl)isoquinolin-3-yl]ethanone;2-[6-[6-(piperidin-4-ylamino)pyrazin-2-yl]isoquinolin-3-yl]-1-(1-propan-2-ylpyrazol-4-yl)ethanone is sourced from PubChem (CID 160811719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).