1-[2-[4-(1,1-dideuterioethyl)piperazin-1-yl]-4-pyridinyl]-2-[6-[1-(trideuteriomethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone;1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-[1-(trideuteriomethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone

C76H80N18O3 — CID 158211072

IUPAC1-[2-[4-(1,1-dideuterioethyl)piperazin-1-yl]-4-pyridinyl]-2-[6-[1-(trideuteriomethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone;1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-[1-(trideuteriomethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone
SMILESCN1CCN(c2ccc(C(=O)Cc3cc4cc(-c5cnn(C)c5)ccc4cn3)cn2)CC1.[2H]C([2H])(C)N1CCN(c2cc(C(=O)Cc3cc4cc(-c5cnn(C([2H])([2H])[2H])c5)ccc4cn3)ccn2)CC1.[2H]C([2H])([2H])n1cc(-c2ccc3cnc(CC(=O)c4ccnc(N5CCN(C)CC5)c4)cc3c2)cn1
InChIInChI=1S/C26H28N6O.2C25H26N6O/c1-3-31-8-10-32(11-9-31)26-14-20(6-7-27-26)25(33)15-24-13-22-12-19(4-5-21(22)16-28-24)23-17-29-30(2)18-23;1-29-7-9-31(10-8-29)25-13-19(5-6-26-25)24(32)14-23-12-21-11-18(3-4-20(21)15-27-23)22-16-28-30(2)17-22;1-29-7-9-31(10-8-29)25-6-5-20(15-27-25)24(32)13-23-12-21-11-18(3-4-19(21)14-26-23)22-16-28-30(2)17-22/h4-7,12-14,16-18H,3,8-11,15H2,1-2H3;3-6,11-13,15-17H,7-10,14H2,1-2H3;3-6,11-12,14-17H,7-10,13H2,1-2H3/i2D3,3D2;2D3;
InChIKeyGCBVSLIQWNRCNQ-BNDCLABESA-N
MW1301.65 g/mol
LogP10.01
Rot. Bonds18

About 1-[2-[4-(1,1-dideuterioethyl)piperazin-1-yl]-4-pyridinyl]-2-[6-[1-(trideuteriomethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone;1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-[1-(trideuteriomethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone

1-[2-[4-(1,1-dideuterioethyl)piperazin-1-yl]-4-pyridinyl]-2-[6-[1-(trideuteriomethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone;1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-[1-(trideuteriomethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone (PubChem CID 158211072) has the molecular formula C76H80N18O3 and a molecular weight of 1301.65 g/mol. Its IUPAC name is 1-[2-[4-(1,1-dideuterioethyl)piperazin-1-yl]-4-pyridinyl]-2-[6-[1-(trideuteriomethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone;1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-[1-(trideuteriomethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone.

Molecular Properties

Compound Name1-[2-[4-(1,1-dideuterioethyl)piperazin-1-yl]-4-pyridinyl]-2-[6-[1-(trideuteriomethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone;1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-[1-(trideuteriomethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone
PubChem CID158211072
Molecular FormulaC76H80N18O3
Molecular Weight1301.65 g/mol
Exact Mass1300.72
IUPAC Name1-[2-[4-(1,1-dideuterioethyl)piperazin-1-yl]-4-pyridinyl]-2-[6-[1-(trideuteriomethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone;1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-[1-(trideuteriomethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone
SMILESCN1CCN(c2ccc(C(=O)Cc3cc4cc(-c5cnn(C)c5)ccc4cn3)cn2)CC1.[2H]C([2H])(C)N1CCN(c2cc(C(=O)Cc3cc4cc(-c5cnn(C([2H])([2H])[2H])c5)ccc4cn3)ccn2)CC1.[2H]C([2H])([2H])n1cc(-c2ccc3cnc(CC(=O)c4ccnc(N5CCN(C)CC5)c4)cc3c2)cn1
InChIInChI=1S/C26H28N6O.2C25H26N6O/c1-3-31-8-10-32(11-9-31)26-14-20(6-7-27-26)25(33)15-24-13-22-12-19(4-5-21(22)16-28-24)23-17-29-30(2)18-23;1-29-7-9-31(10-8-29)25-13-19(5-6-26-25)24(32)14-23-12-21-11-18(3-4-20(21)15-27-23)22-16-28-30(2)17-22;1-29-7-9-31(10-8-29)25-6-5-20(15-27-25)24(32)13-23-12-21-11-18(3-4-19(21)14-26-23)22-16-28-30(2)17-22/h4-7,12-14,16-18H,3,8-11,15H2,1-2H3;3-6,11-13,15-17H,7-10,14H2,1-2H3;3-6,11-12,14-17H,7-10,13H2,1-2H3/i2D3,3D2;2D3;
InChIKeyGCBVSLIQWNRCNQ-BNDCLABESA-N
XLogP10.01
TPSA201.45 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds18
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001301.65
LogP ≤ 510.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Analyze 1-[2-[4-(1,1-dideuterioethyl)piperazin-1-yl]-4-pyridinyl]-2-[6-[1-(trideuteriomethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone;1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-[1-(trideuteriomethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone with MolForge

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Related Compounds

[8-(4-Methylpiperazin-1-yl)-2,3-dihydropyrrolo[3,2-g]isoquinolin-1-yl]-pyrazolo[1,5-a]pyridin-3-ylmethanone
CID 44404249
N-[6-[5-(2-fluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]isoquinolin-3-yl]-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide
CID 132056600
1-benzoyl-N-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]piperidine-4-carboxamide
CID 132056290
2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pyridine-4-carboxamide
CID 132056746
N-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-3-(pyrrolidin-1-ylmethyl)benzamide
CID 132057272
2-[4-[6-(4-methylpiperazin-1-yl)pyridine-3-carbonyl]piperazin-1-yl]-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pyridine-4-carboxamide
CID 132057273
N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-2-(pyrrolidin-1-ylmethyl)pyridine-4-carboxamide
CID 132056547
2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pyridine-4-carboxamide
CID 132056555
2-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-N-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]pyridine-4-carboxamide
CID 132056671
2-[(4-methylpiperazin-1-yl)methyl]-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pyridine-4-carboxamide
CID 132057251
N-fluoro-N-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]pyridine-4-carboxamide
CID 142750397
2-[8-Fluoro-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone
CID 147097705

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(1,1-dideuterioethyl)piperazin-1-yl]-4-pyridinyl]-2-[6-[1-(trideuteriomethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone;1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-[1-(trideuteriomethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone?
The IUPAC name of 1-[2-[4-(1,1-dideuterioethyl)piperazin-1-yl]-4-pyridinyl]-2-[6-[1-(trideuteriomethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone;1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-[1-(trideuteriomethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone (CID 158211072) is 1-[2-[4-(1,1-dideuterioethyl)piperazin-1-yl]-4-pyridinyl]-2-[6-[1-(trideuteriomethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone;1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-[1-(trideuteriomethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone.
What is the SMILES notation for 1-[2-[4-(1,1-dideuterioethyl)piperazin-1-yl]-4-pyridinyl]-2-[6-[1-(trideuteriomethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone;1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-[1-(trideuteriomethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone?
The canonical SMILES for 1-[2-[4-(1,1-dideuterioethyl)piperazin-1-yl]-4-pyridinyl]-2-[6-[1-(trideuteriomethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone;1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-[1-(trideuteriomethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone is CN1CCN(c2ccc(C(=O)Cc3cc4cc(-c5cnn(C)c5)ccc4cn3)cn2)CC1.[2H]C([2H])(C)N1CCN(c2cc(C(=O)Cc3cc4cc(-c5cnn(C([2H])([2H])[2H])c5)ccc4cn3)ccn2)CC1.[2H]C([2H])([2H])n1cc(-c2ccc3cnc(CC(=O)c4ccnc(N5CCN(C)CC5)c4)cc3c2)cn1.
What is the InChIKey of 1-[2-[4-(1,1-dideuterioethyl)piperazin-1-yl]-4-pyridinyl]-2-[6-[1-(trideuteriomethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone;1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-[1-(trideuteriomethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone?
The InChIKey is GCBVSLIQWNRCNQ-BNDCLABESA-N. The full InChI is InChI=1S/C26H28N6O.2C25H26N6O/c1-3-31-8-10-32(11-9-31)26-14-20(6-7-27-26)25(33)15-24-13-22-12-19(4-5-21(22)16-28-24)23-17-29-30(2)18-23;1-29-7-9-31(10-8-29)25-13-19(5-6-26-25)24(32)14-23-12-21-11-18(3-4-20(21)15-27-23)22-16-28-30(2)17-22;1-29-7-9-31(10-8-29)25-6-5-20(15-27-25)24(32)13-23-12-21-11-18(3-4-19(21)14-26-23)22-16-28-30(2)17-22/h4-7,12-14,16-18H,3,8-11,15H2,1-2H3;3-6,11-13,15-17H,7-10,14H2,1-2H3;3-6,11-12,14-17H,7-10,13H2,1-2H3/i2D3,3D2;2D3;.
What are the key properties of 1-[2-[4-(1,1-dideuterioethyl)piperazin-1-yl]-4-pyridinyl]-2-[6-[1-(trideuteriomethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone;1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-[1-(trideuteriomethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone?
1-[2-[4-(1,1-dideuterioethyl)piperazin-1-yl]-4-pyridinyl]-2-[6-[1-(trideuteriomethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone;1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-[1-(trideuteriomethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone has a molecular weight of 1301.65 g/mol, XLogP of 10.01, 18 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(1,1-dideuterioethyl)piperazin-1-yl]-4-pyridinyl]-2-[6-[1-(trideuteriomethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone;1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-[1-(trideuteriomethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone is sourced from PubChem (CID 158211072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).