tert-butyl 4-[2-[4-deuterio-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]acetyl]piperidine-1-carboxylate;4-deuterio-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine;2-[4-deuterio-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-(2-methylpropyl)piperidin-4-yl]ethanone;2-[4-deuterio-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-piperidin-4-ylethanone;4-iodo-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine;2-methylpropanal;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid

C110H132IN21O10 — CID 159718238

About tert-butyl 4-[2-[4-deuterio-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]acetyl]piperidine-1-carboxylate;4-deuterio-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine;2-[4-deuterio-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-(2-methylpropyl)piperidin-4-yl]ethanone;2-[4-deuterio-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-piperidin-4-ylethanone;4-iodo-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine;2-methylpropanal;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid

tert-butyl 4-[2-[4-deuterio-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]acetyl]piperidine-1-carboxylate;4-deuterio-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine;2-[4-deuterio-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-(2-methylpropyl)piperidin-4-yl]ethanone;2-[4-deuterio-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-piperidin-4-ylethanone;4-iodo-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine;2-methylpropanal;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid (PubChem CID 159718238) has the molecular formula C110H132IN21O10 and a molecular weight of 2039.33 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-deuterio-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]acetyl]piperidine-1-carboxylate;4-deuterio-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine;2-[4-deuterio-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-(2-methylpropyl)piperidin-4-yl]ethanone;2-[4-deuterio-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-piperidin-4-ylethanone;4-iodo-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine;2-methylpropanal;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[4-deuterio-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]acetyl]piperidine-1-carboxylate;4-deuterio-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine;2-[4-deuterio-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-(2-methylpropyl)piperidin-4-yl]ethanone;2-[4-deuterio-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-piperidin-4-ylethanone;4-iodo-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine;2-methylpropanal;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
• PubChem CID: 159718238
• Molecular Formula: C110H132IN21O10
• Molecular Weight: 2039.33 g/mol
• Exact Mass: 2037.98
• IUPAC Name: tert-butyl 4-[2-[4-deuterio-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]acetyl]piperidine-1-carboxylate;4-deuterio-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine;2-[4-deuterio-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-(2-methylpropyl)piperidin-4-yl]ethanone;2-[4-deuterio-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-piperidin-4-ylethanone;4-iodo-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine;2-methylpropanal;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N1CCC(C(=O)O)CC1.CC(C)C=O.Cn1cc(-c2ccc3cnc(N)c(I)c3c2)cn1.[2H]c1c(CC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)ncc2ccc(-c3cnn(C)c3)cc12.[2H]c1c(CC(=O)C2CCN(CC(C)C)CC2)ncc2ccc(-c3cnn(C)c3)cc12.[2H]c1c(CC(=O)C2CCNCC2)ncc2ccc(-c3cnn(C)c3)cc12.[2H]c1c(N)ncc2ccc(-c3cnn(C)c3)cc12
• InChI: InChI=1S/C25H30N4O3.C24H30N4O.C20H22N4O.C13H11IN4.C13H12N4.C11H19NO4.C4H8O/c1-25(2,3)32-24(31)29-9-7-17(8-10-29)23(30)13-22-12-20-11-18(5-6-19(20)14-26-22)21-15-27-28(4)16-21;1-17(2)15-28-8-6-18(7-9-28)24(29)12-23-11-21-10-19(4-5-20(21)13-25-23)22-14-26-27(3)16-22;1-24-13-18(12-23-24)15-2-3-16-11-22-19(9-17(16)8-15)10-20(25)14-4-6-21-7-5-14;1-18-7-10(6-17-18)8-2-3-9-5-16-13(15)12(14)11(9)4-8;1-17-8-12(7-16-17)9-2-3-10-6-15-13(14)5-11(10)4-9;1-11(2,3)16-10(15)12-6-4-8(5-7-12)9(13)14;1-4(2)3-5/h5-6,11-12,14-17H,7-10,13H2,1-4H3;4-5,10-11,13-14,16-18H,6-9,12,15H2,1-3H3;2-3,8-9,11-14,21H,4-7,10H2,1H3;2-7H,1H3,(H2,15,16);2-8H,1H3,(H2,14,15);8H,4-7H2,1-3H3,(H,13,14);3-4H,1-2H3/i12D;11D;9D;;5D
• InChIKey: MZRWMJUOYSOUBK-GRFBQMMISA-N
• XLogP: 18.85
• TPSA: 385.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 28
• Rotatable Bonds: 18
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2039.33
LogP ≤ 5	18.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[4-deuterio-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]acetyl]piperidine-1-carboxylate;4-deuterio-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine;2-[4-deuterio-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-(2-methylpropyl)piperidin-4-yl]ethanone;2-[4-deuterio-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-piperidin-4-ylethanone;4-iodo-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine;2-methylpropanal;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?

The IUPAC name of tert-butyl 4-[2-[4-deuterio-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]acetyl]piperidine-1-carboxylate;4-deuterio-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine;2-[4-deuterio-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-(2-methylpropyl)piperidin-4-yl]ethanone;2-[4-deuterio-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-piperidin-4-ylethanone;4-iodo-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine;2-methylpropanal;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid (CID 159718238) is tert-butyl 4-[2-[4-deuterio-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]acetyl]piperidine-1-carboxylate;4-deuterio-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine;2-[4-deuterio-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-(2-methylpropyl)piperidin-4-yl]ethanone;2-[4-deuterio-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-piperidin-4-ylethanone;4-iodo-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine;2-methylpropanal;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid.

What is the SMILES notation for tert-butyl 4-[2-[4-deuterio-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]acetyl]piperidine-1-carboxylate;4-deuterio-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine;2-[4-deuterio-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-(2-methylpropyl)piperidin-4-yl]ethanone;2-[4-deuterio-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-piperidin-4-ylethanone;4-iodo-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine;2-methylpropanal;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?

The canonical SMILES for tert-butyl 4-[2-[4-deuterio-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]acetyl]piperidine-1-carboxylate;4-deuterio-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine;2-[4-deuterio-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-(2-methylpropyl)piperidin-4-yl]ethanone;2-[4-deuterio-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-piperidin-4-ylethanone;4-iodo-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine;2-methylpropanal;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid is CC(C)(C)OC(=O)N1CCC(C(=O)O)CC1.CC(C)C=O.Cn1cc(-c2ccc3cnc(N)c(I)c3c2)cn1.[2H]c1c(CC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)ncc2ccc(-c3cnn(C)c3)cc12.[2H]c1c(CC(=O)C2CCN(CC(C)C)CC2)ncc2ccc(-c3cnn(C)c3)cc12.[2H]c1c(CC(=O)C2CCNCC2)ncc2ccc(-c3cnn(C)c3)cc12.[2H]c1c(N)ncc2ccc(-c3cnn(C)c3)cc12.

What is the InChIKey of tert-butyl 4-[2-[4-deuterio-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]acetyl]piperidine-1-carboxylate;4-deuterio-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine;2-[4-deuterio-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-(2-methylpropyl)piperidin-4-yl]ethanone;2-[4-deuterio-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-piperidin-4-ylethanone;4-iodo-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine;2-methylpropanal;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?

The InChIKey is MZRWMJUOYSOUBK-GRFBQMMISA-N. The full InChI is InChI=1S/C25H30N4O3.C24H30N4O.C20H22N4O.C13H11IN4.C13H12N4.C11H19NO4.C4H8O/c1-25(2,3)32-24(31)29-9-7-17(8-10-29)23(30)13-22-12-20-11-18(5-6-19(20)14-26-22)21-15-27-28(4)16-21;1-17(2)15-28-8-6-18(7-9-28)24(29)12-23-11-21-10-19(4-5-20(21)13-25-23)22-14-26-27(3)16-22;1-24-13-18(12-23-24)15-2-3-16-11-22-19(9-17(16)8-15)10-20(25)14-4-6-21-7-5-14;1-18-7-10(6-17-18)8-2-3-9-5-16-13(15)12(14)11(9)4-8;1-17-8-12(7-16-17)9-2-3-10-6-15-13(14)5-11(10)4-9;1-11(2,3)16-10(15)12-6-4-8(5-7-12)9(13)14;1-4(2)3-5/h5-6,11-12,14-17H,7-10,13H2,1-4H3;4-5,10-11,13-14,16-18H,6-9,12,15H2,1-3H3;2-3,8-9,11-14,21H,4-7,10H2,1H3;2-7H,1H3,(H2,15,16);2-8H,1H3,(H2,14,15);8H,4-7H2,1-3H3,(H,13,14);3-4H,1-2H3/i12D;11D;9D;;5D;;.

What are the key properties of tert-butyl 4-[2-[4-deuterio-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]acetyl]piperidine-1-carboxylate;4-deuterio-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine;2-[4-deuterio-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-(2-methylpropyl)piperidin-4-yl]ethanone;2-[4-deuterio-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-piperidin-4-ylethanone;4-iodo-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine;2-methylpropanal;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?

tert-butyl 4-[2-[4-deuterio-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]acetyl]piperidine-1-carboxylate;4-deuterio-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine;2-[4-deuterio-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-(2-methylpropyl)piperidin-4-yl]ethanone;2-[4-deuterio-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-piperidin-4-ylethanone;4-iodo-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine;2-methylpropanal;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid has a molecular weight of 2039.33 g/mol, XLogP of 18.85, 18 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[4-deuterio-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]acetyl]piperidine-1-carboxylate;4-deuterio-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine;2-[4-deuterio-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-(2-methylpropyl)piperidin-4-yl]ethanone;2-[4-deuterio-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-piperidin-4-ylethanone;4-iodo-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine;2-methylpropanal;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 159718238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).