6-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-2-hydroxy-3-[6-(2H-triazol-4-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide

C28H36N8O4 — CID 162278233

About 6-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-2-hydroxy-3-[6-(2H-triazol-4-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide

6-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-2-hydroxy-3-[6-(2H-triazol-4-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide (PubChem CID 162278233) has the molecular formula C28H36N8O4 and a molecular weight of 548.65 g/mol. Its IUPAC name is 6-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-2-hydroxy-3-[6-(2H-triazol-4-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 6-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-2-hydroxy-3-[6-(2H-triazol-4-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide
• PubChem CID: 162278233
• Molecular Formula: C28H36N8O4
• Molecular Weight: 548.65 g/mol
• Exact Mass: 548.29
• IUPAC Name: 6-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-2-hydroxy-3-[6-(2H-triazol-4-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide
• SMILES: CC(=O)N1CCC(Cc2cc(C(=O)NC[C@H](O)CN3CCc4cc(OCc5cn[nH]n5)ccc4C3)ncn2)CC1
• InChI: InChI=1S/C28H36N8O4/c1-19(37)36-8-4-20(5-9-36)10-23-12-27(31-18-30-23)28(39)29-14-25(38)16-35-7-6-21-11-26(3-2-22(21)15-35)40-17-24-13-32-34-33-24/h2-3,11-13,18,20,25,38H,4-10,14-17H2,1H3,(H,29,39)(H,32,33,34)/t25-/m0/s1
• InChIKey: PEUBWZRLILRTFA-VWLOTQADSA-N
• XLogP: 1.12
• TPSA: 149.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.65
LogP ≤ 5	1.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-2-hydroxy-3-[6-(2H-triazol-4-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide?

The IUPAC name of 6-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-2-hydroxy-3-[6-(2H-triazol-4-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide (CID 162278233) is 6-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-2-hydroxy-3-[6-(2H-triazol-4-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide.

What is the SMILES notation for 6-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-2-hydroxy-3-[6-(2H-triazol-4-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide?

The canonical SMILES for 6-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-2-hydroxy-3-[6-(2H-triazol-4-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide is CC(=O)N1CCC(Cc2cc(C(=O)NC[C@H](O)CN3CCc4cc(OCc5cn[nH]n5)ccc4C3)ncn2)CC1.

What is the InChIKey of 6-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-2-hydroxy-3-[6-(2H-triazol-4-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide?

The InChIKey is PEUBWZRLILRTFA-VWLOTQADSA-N. The full InChI is InChI=1S/C28H36N8O4/c1-19(37)36-8-4-20(5-9-36)10-23-12-27(31-18-30-23)28(39)29-14-25(38)16-35-7-6-21-11-26(3-2-22(21)15-35)40-17-24-13-32-34-33-24/h2-3,11-13,18,20,25,38H,4-10,14-17H2,1H3,(H,29,39)(H,32,33,34)/t25-/m0/s1.

What are the key properties of 6-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-2-hydroxy-3-[6-(2H-triazol-4-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide?

6-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-2-hydroxy-3-[6-(2H-triazol-4-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide has a molecular weight of 548.65 g/mol, XLogP of 1.12, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-2-hydroxy-3-[6-(2H-triazol-4-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 162278233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).