1-[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]-2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]ethanone;1-[2-[4-(dimethylamino)piperidin-1-yl]-4-pyridinyl]-2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]ethanone;2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone;2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-1-(2-piperidin-1-yl-4-pyridinyl)ethanone;2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone;2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-1-[2-(4-propylpiperazin-1-yl)-4-pyridinyl]ethanone

C164H181N35O12 — CID 161404118

IUPAC1-[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]-2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]ethanone;1-[2-[4-(dimethylamino)piperidin-1-yl]-4-pyridinyl]-2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]ethanone;2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone;2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-1-(2-piperidin-1-yl-4-pyridinyl)ethanone;2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone;2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-1-[2-(4-propylpiperazin-1-yl)-4-pyridinyl]ethanone
SMILESCC(C)N1CCN(c2cc(C(=O)Cc3cc4cc(-c5cnn(C)c5CO)ccc4cn3)ccn2)CC1.CCCN1CCN(c2cc(C(=O)Cc3cc4cc(-c5cnn(C)c5CO)ccc4cn3)ccn2)CC1.CN(C)C1CCN(c2cc(C(=O)Cc3cc4cc(-c5cnn(C)c5CO)ccc4cn3)ccn2)CC1.CN1CCN(c2cc(C(=O)Cc3cc4cc(-c5cnn(C)c5CO)ccc4cn3)ccn2)CC1.Cn1ncc(-c2ccc3cnc(CC(=O)c4ccnc(N5CCCCC5)c4)cc3c2)c1CO.Cn1ncc(-c2ccc3cnc(CC(=O)c4ccnc(N5CCN(C6CC6)CC5)c4)cc3c2)c1CO
InChIInChI=1S/C28H30N6O2.3C28H32N6O2.C26H28N6O2.C26H27N5O2/c1-32-26(18-35)25(17-31-32)19-2-3-21-16-30-23(13-22(21)12-19)15-27(36)20-6-7-29-28(14-20)34-10-8-33(9-11-34)24-4-5-24;1-32(2)24-7-10-34(11-8-24)28-14-20(6-9-29-28)27(36)15-23-13-22-12-19(4-5-21(22)16-30-23)25-17-31-33(3)26(25)18-35;1-19(2)33-8-10-34(11-9-33)28-14-21(6-7-29-28)27(36)15-24-13-23-12-20(4-5-22(23)16-30-24)25-17-31-32(3)26(25)18-35;1-3-8-33-9-11-34(12-10-33)28-15-21(6-7-29-28)27(36)16-24-14-23-13-20(4-5-22(23)17-30-24)25-18-31-32(2)26(25)19-35;1-30-7-9-32(10-8-30)26-13-19(5-6-27-26)25(34)14-22-12-21-11-18(3-4-20(21)15-28-22)23-16-29-31(2)24(23)17-33;1-30-24(17-32)23(16-29-30)18-5-6-20-15-28-22(12-21(20)11-18)14-25(33)19-7-8-27-26(13-19)31-9-3-2-4-10-31/h2-3,6-7,12-14,16-17,24,35H,4-5,8-11,15,18H2,1H3;4-6,9,12-14,16-17,24,35H,7-8,10-11,15,18H2,1-3H3;4-7,12-14,16-17,19,35H,8-11,15,18H2,1-3H3;4-7,13-15,17-18,35H,3,8-12,16,19H2,1-2H3;3-6,11-13,15-16,33H,7-10,14,17H2,1-2H3;5-8,11-13,15-16,32H,2-4,9-10,14,17H2,1H3
InChIKeyVUPOZYRRWBAIKY-UHFFFAOYSA-N
MW2834.48 g/mol
LogP20.31
Rot. Bonds41

About 1-[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]-2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]ethanone;1-[2-[4-(dimethylamino)piperidin-1-yl]-4-pyridinyl]-2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]ethanone;2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone;2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-1-(2-piperidin-1-yl-4-pyridinyl)ethanone;2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone;2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-1-[2-(4-propylpiperazin-1-yl)-4-pyridinyl]ethanone

1-[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]-2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]ethanone;1-[2-[4-(dimethylamino)piperidin-1-yl]-4-pyridinyl]-2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]ethanone;2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone;2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-1-(2-piperidin-1-yl-4-pyridinyl)ethanone;2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone;2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-1-[2-(4-propylpiperazin-1-yl)-4-pyridinyl]ethanone (PubChem CID 161404118) has the molecular formula C164H181N35O12 and a molecular weight of 2834.48 g/mol. Its IUPAC name is 1-[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]-2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]ethanone;1-[2-[4-(dimethylamino)piperidin-1-yl]-4-pyridinyl]-2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]ethanone;2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone;2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-1-(2-piperidin-1-yl-4-pyridinyl)ethanone;2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone;2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-1-[2-(4-propylpiperazin-1-yl)-4-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]-2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]ethanone;1-[2-[4-(dimethylamino)piperidin-1-yl]-4-pyridinyl]-2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]ethanone;2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone;2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-1-(2-piperidin-1-yl-4-pyridinyl)ethanone;2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone;2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-1-[2-(4-propylpiperazin-1-yl)-4-pyridinyl]ethanone
PubChem CID161404118
Molecular FormulaC164H181N35O12
Molecular Weight2834.48 g/mol
Exact Mass2832.46
IUPAC Name1-[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]-2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]ethanone;1-[2-[4-(dimethylamino)piperidin-1-yl]-4-pyridinyl]-2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]ethanone;2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone;2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-1-(2-piperidin-1-yl-4-pyridinyl)ethanone;2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone;2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-1-[2-(4-propylpiperazin-1-yl)-4-pyridinyl]ethanone
SMILESCC(C)N1CCN(c2cc(C(=O)Cc3cc4cc(-c5cnn(C)c5CO)ccc4cn3)ccn2)CC1.CCCN1CCN(c2cc(C(=O)Cc3cc4cc(-c5cnn(C)c5CO)ccc4cn3)ccn2)CC1.CN(C)C1CCN(c2cc(C(=O)Cc3cc4cc(-c5cnn(C)c5CO)ccc4cn3)ccn2)CC1.CN1CCN(c2cc(C(=O)Cc3cc4cc(-c5cnn(C)c5CO)ccc4cn3)ccn2)CC1.Cn1ncc(-c2ccc3cnc(CC(=O)c4ccnc(N5CCCCC5)c4)cc3c2)c1CO.Cn1ncc(-c2ccc3cnc(CC(=O)c4ccnc(N5CCN(C6CC6)CC5)c4)cc3c2)c1CO
InChIInChI=1S/C28H30N6O2.3C28H32N6O2.C26H28N6O2.C26H27N5O2/c1-32-26(18-35)25(17-31-32)19-2-3-21-16-30-23(13-22(21)12-19)15-27(36)20-6-7-29-28(14-20)34-10-8-33(9-11-34)24-4-5-24;1-32(2)24-7-10-34(11-8-24)28-14-20(6-9-29-28)27(36)15-23-13-22-12-19(4-5-21(22)16-30-23)25-17-31-33(3)26(25)18-35;1-19(2)33-8-10-34(11-9-33)28-14-21(6-7-29-28)27(36)15-24-13-23-12-20(4-5-22(23)16-30-24)25-17-31-32(3)26(25)18-35;1-3-8-33-9-11-34(12-10-33)28-15-21(6-7-29-28)27(36)16-24-14-23-13-20(4-5-22(23)17-30-24)25-18-31-32(2)26(25)19-35;1-30-7-9-32(10-8-30)26-13-19(5-6-27-26)25(34)14-22-12-21-11-18(3-4-20(21)15-28-22)23-16-29-31(2)24(23)17-33;1-30-24(17-32)23(16-29-30)18-5-6-20-15-28-22(12-21(20)11-18)14-25(33)19-7-8-27-26(13-19)31-9-3-2-4-10-31/h2-3,6-7,12-14,16-17,24,35H,4-5,8-11,15,18H2,1H3;4-6,9,12-14,16-17,24,35H,7-8,10-11,15,18H2,1-3H3;4-7,12-14,16-17,19,35H,8-11,15,18H2,1-3H3;4-7,13-15,17-18,35H,3,8-12,16,19H2,1-2H3;3-6,11-13,15-16,33H,7-10,14,17H2,1-2H3;5-8,11-13,15-16,32H,2-4,9-10,14,17H2,1H3
InChIKeyVUPOZYRRWBAIKY-UHFFFAOYSA-N
XLogP20.31
TPSA521.04 Ų
H-Bond Donors6
H-Bond Acceptors47
Rotatable Bonds41
Heavy Atoms211
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002834.48
LogP ≤ 520.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1047

Analyze 1-[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]-2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]ethanone;1-[2-[4-(dimethylamino)piperidin-1-yl]-4-pyridinyl]-2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]ethanone;2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone;2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-1-(2-piperidin-1-yl-4-pyridinyl)ethanone;2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone;2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-1-[2-(4-propylpiperazin-1-yl)-4-pyridinyl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

N-[8-[1-[[4-[3-[(4-fluorobenzoyl)amino]isoquinolin-6-yl]-1-methylpyrazol-5-yl]methyl]pyrrolidin-3-yl]-6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-2-methyl-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 132077911
1-[2-[4-(2-Fluoroethyl)piperazin-1-yl]-4-pyridinyl]-2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]ethanone
CID 149289409
2-[2-(1-hydroxycyclopropyl)phenyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(2-hydroxypropan-2-yl)phenyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(2-hydroxypropan-2-yl)phenyl]-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-methyl-2-(2-propan-2-ylphenyl)-9-[[4-(3H-pyrrol-2-yl)phenyl]methyl]purin-8-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propanoylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 158427900
(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-1-[4-cyclopropyl-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-ethyl-4-phenyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;(4R)-4-[3-[2-(1-aminoethenyl)-4-pyridinyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)pentan-2-one;(4S)-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)-4-[5-(4-methylphenyl)pyrimidin-4-yl]pentan-2-one
CID 159847091
CID 161672501
CID 161672501
2-[6-[5-(Hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone
CID 147487681
2-[6-[5-(Hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-1-(2-morpholin-4-yl-4-pyridinyl)ethanone
CID 148063272
2-[6-[5-(Hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-1-[2-(piperidin-4-ylamino)-4-pyridinyl]ethanone
CID 148771203
1-[2-(4-Cyclopropylpiperazin-1-yl)-4-pyridinyl]-2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]ethanone
CID 148899143
2-[6-[5-(Hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-1-[2-[methyl-(1-methylpiperidin-4-yl)amino]-4-pyridinyl]ethanone
CID 148957780
1-[2-[3-(Dimethylamino)azetidin-1-yl]-4-pyridinyl]-2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]ethanone
CID 152856568
1-(1-Cyclohexylimidazol-4-yl)-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone;1-(1-cyclopropylpyrazol-4-yl)-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone;2-[1-deuterio-6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-(1-propan-2-ylpyrazol-4-yl)ethanone;2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[1-(2-methylpropyl)pyrrol-3-yl]ethanone;2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-(1-methylpyrazol-3-yl)ethanone;1-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-3-(1-methylpyrazol-4-yl)propan-2-one;2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-(1-propan-2-ylimidazol-4-yl)ethanone;1-(1-methylimidazol-4-yl)-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone
CID 157051338

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]-2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]ethanone;1-[2-[4-(dimethylamino)piperidin-1-yl]-4-pyridinyl]-2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]ethanone;2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone;2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-1-(2-piperidin-1-yl-4-pyridinyl)ethanone;2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone;2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-1-[2-(4-propylpiperazin-1-yl)-4-pyridinyl]ethanone?
The IUPAC name of 1-[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]-2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]ethanone;1-[2-[4-(dimethylamino)piperidin-1-yl]-4-pyridinyl]-2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]ethanone;2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone;2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-1-(2-piperidin-1-yl-4-pyridinyl)ethanone;2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone;2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-1-[2-(4-propylpiperazin-1-yl)-4-pyridinyl]ethanone (CID 161404118) is 1-[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]-2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]ethanone;1-[2-[4-(dimethylamino)piperidin-1-yl]-4-pyridinyl]-2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]ethanone;2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone;2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-1-(2-piperidin-1-yl-4-pyridinyl)ethanone;2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone;2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-1-[2-(4-propylpiperazin-1-yl)-4-pyridinyl]ethanone.
What is the SMILES notation for 1-[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]-2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]ethanone;1-[2-[4-(dimethylamino)piperidin-1-yl]-4-pyridinyl]-2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]ethanone;2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone;2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-1-(2-piperidin-1-yl-4-pyridinyl)ethanone;2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone;2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-1-[2-(4-propylpiperazin-1-yl)-4-pyridinyl]ethanone?
The canonical SMILES for 1-[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]-2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]ethanone;1-[2-[4-(dimethylamino)piperidin-1-yl]-4-pyridinyl]-2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]ethanone;2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone;2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-1-(2-piperidin-1-yl-4-pyridinyl)ethanone;2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone;2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-1-[2-(4-propylpiperazin-1-yl)-4-pyridinyl]ethanone is CC(C)N1CCN(c2cc(C(=O)Cc3cc4cc(-c5cnn(C)c5CO)ccc4cn3)ccn2)CC1.CCCN1CCN(c2cc(C(=O)Cc3cc4cc(-c5cnn(C)c5CO)ccc4cn3)ccn2)CC1.CN(C)C1CCN(c2cc(C(=O)Cc3cc4cc(-c5cnn(C)c5CO)ccc4cn3)ccn2)CC1.CN1CCN(c2cc(C(=O)Cc3cc4cc(-c5cnn(C)c5CO)ccc4cn3)ccn2)CC1.Cn1ncc(-c2ccc3cnc(CC(=O)c4ccnc(N5CCCCC5)c4)cc3c2)c1CO.Cn1ncc(-c2ccc3cnc(CC(=O)c4ccnc(N5CCN(C6CC6)CC5)c4)cc3c2)c1CO.
What is the InChIKey of 1-[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]-2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]ethanone;1-[2-[4-(dimethylamino)piperidin-1-yl]-4-pyridinyl]-2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]ethanone;2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone;2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-1-(2-piperidin-1-yl-4-pyridinyl)ethanone;2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone;2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-1-[2-(4-propylpiperazin-1-yl)-4-pyridinyl]ethanone?
The InChIKey is VUPOZYRRWBAIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O2.3C28H32N6O2.C26H28N6O2.C26H27N5O2/c1-32-26(18-35)25(17-31-32)19-2-3-21-16-30-23(13-22(21)12-19)15-27(36)20-6-7-29-28(14-20)34-10-8-33(9-11-34)24-4-5-24;1-32(2)24-7-10-34(11-8-24)28-14-20(6-9-29-28)27(36)15-23-13-22-12-19(4-5-21(22)16-30-23)25-17-31-33(3)26(25)18-35;1-19(2)33-8-10-34(11-9-33)28-14-21(6-7-29-28)27(36)15-24-13-23-12-20(4-5-22(23)16-30-24)25-17-31-32(3)26(25)18-35;1-3-8-33-9-11-34(12-10-33)28-15-21(6-7-29-28)27(36)16-24-14-23-13-20(4-5-22(23)17-30-24)25-18-31-32(2)26(25)19-35;1-30-7-9-32(10-8-30)26-13-19(5-6-27-26)25(34)14-22-12-21-11-18(3-4-20(21)15-28-22)23-16-29-31(2)24(23)17-33;1-30-24(17-32)23(16-29-30)18-5-6-20-15-28-22(12-21(20)11-18)14-25(33)19-7-8-27-26(13-19)31-9-3-2-4-10-31/h2-3,6-7,12-14,16-17,24,35H,4-5,8-11,15,18H2,1H3;4-6,9,12-14,16-17,24,35H,7-8,10-11,15,18H2,1-3H3;4-7,12-14,16-17,19,35H,8-11,15,18H2,1-3H3;4-7,13-15,17-18,35H,3,8-12,16,19H2,1-2H3;3-6,11-13,15-16,33H,7-10,14,17H2,1-2H3;5-8,11-13,15-16,32H,2-4,9-10,14,17H2,1H3.
What are the key properties of 1-[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]-2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]ethanone;1-[2-[4-(dimethylamino)piperidin-1-yl]-4-pyridinyl]-2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]ethanone;2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone;2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-1-(2-piperidin-1-yl-4-pyridinyl)ethanone;2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone;2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-1-[2-(4-propylpiperazin-1-yl)-4-pyridinyl]ethanone?
1-[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]-2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]ethanone;1-[2-[4-(dimethylamino)piperidin-1-yl]-4-pyridinyl]-2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]ethanone;2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone;2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-1-(2-piperidin-1-yl-4-pyridinyl)ethanone;2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone;2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-1-[2-(4-propylpiperazin-1-yl)-4-pyridinyl]ethanone has a molecular weight of 2834.48 g/mol, XLogP of 20.31, 41 rotatable bonds, 6 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]-2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]ethanone;1-[2-[4-(dimethylamino)piperidin-1-yl]-4-pyridinyl]-2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]ethanone;2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone;2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-1-(2-piperidin-1-yl-4-pyridinyl)ethanone;2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone;2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-1-[2-(4-propylpiperazin-1-yl)-4-pyridinyl]ethanone is sourced from PubChem (CID 161404118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).