8-bromo-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C20H21BrN6O — CID 157342036

About 8-bromo-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

8-bromo-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 157342036) has the molecular formula C20H21BrN6O and a molecular weight of 441.33 g/mol. Its IUPAC name is 8-bromo-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

• Compound Name: 8-bromo-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
• PubChem CID: 157342036
• Molecular Formula: C20H21BrN6O
• Molecular Weight: 441.33 g/mol
• Exact Mass: 440.10
• IUPAC Name: 8-bromo-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
• SMILES: CC(C)n1cnnc1-c1cccc(NC(=O)N2CCc3cccc(Br)c3C2)n1
• InChI: InChI=1S/C20H21BrN6O/c1-13(2)27-12-22-25-19(27)17-7-4-8-18(23-17)24-20(28)26-10-9-14-5-3-6-16(21)15(14)11-26/h3-8,12-13H,9-11H2,1-2H3,(H,23,24,28)
• InChIKey: BGMXEGZLBUIKMJ-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 75.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.33
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 8-bromo-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?

The IUPAC name of 8-bromo-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 157342036) is 8-bromo-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

What is the SMILES notation for 8-bromo-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?

The canonical SMILES for 8-bromo-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is CC(C)n1cnnc1-c1cccc(NC(=O)N2CCc3cccc(Br)c3C2)n1.

What is the InChIKey of 8-bromo-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?

The InChIKey is BGMXEGZLBUIKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN6O/c1-13(2)27-12-22-25-19(27)17-7-4-8-18(23-17)24-20(28)26-10-9-14-5-3-6-16(21)15(14)11-26/h3-8,12-13H,9-11H2,1-2H3,(H,23,24,28).

What are the key properties of 8-bromo-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?

8-bromo-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 441.33 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-bromo-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 157342036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).