6-(4-methyl-3-oxopiperazin-1-yl)-N-[3-[1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]isoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid

C29H30F3N7O4 — CID 139350041

About 6-(4-methyl-3-oxopiperazin-1-yl)-N-[3-[1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]isoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid

6-(4-methyl-3-oxopiperazin-1-yl)-N-[3-[1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]isoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 139350041) has the molecular formula C29H30F3N7O4 and a molecular weight of 597.60 g/mol. Its IUPAC name is 6-(4-methyl-3-oxopiperazin-1-yl)-N-[3-[1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]isoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 6-(4-methyl-3-oxopiperazin-1-yl)-N-[3-[1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]isoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 139350041
• Molecular Formula: C29H30F3N7O4
• Molecular Weight: 597.60 g/mol
• Exact Mass: 597.23
• IUPAC Name: 6-(4-methyl-3-oxopiperazin-1-yl)-N-[3-[1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]isoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CC(Cc1nncn1C)c1cccc(NC(=O)c2cc3cc(N4CCN(C)C(=O)C4)ccc3cn2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H29N7O2.C2HF3O2/c1-18(11-25-31-29-17-33(25)3)19-5-4-6-22(12-19)30-27(36)24-14-21-13-23(8-7-20(21)15-28-24)34-10-9-32(2)26(35)16-34;3-2(4,5)1(6)7/h4-8,12-15,17-18H,9-11,16H2,1-3H3,(H,30,36);(H,6,7)
• InChIKey: JMUFNIPMUBUGTB-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 133.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.60
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-(4-methyl-3-oxopiperazin-1-yl)-N-[3-[1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]isoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 6-(4-methyl-3-oxopiperazin-1-yl)-N-[3-[1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]isoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid (CID 139350041) is 6-(4-methyl-3-oxopiperazin-1-yl)-N-[3-[1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]isoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 6-(4-methyl-3-oxopiperazin-1-yl)-N-[3-[1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]isoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 6-(4-methyl-3-oxopiperazin-1-yl)-N-[3-[1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]isoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid is CC(Cc1nncn1C)c1cccc(NC(=O)c2cc3cc(N4CCN(C)C(=O)C4)ccc3cn2)c1.O=C(O)C(F)(F)F.

What is the InChIKey of 6-(4-methyl-3-oxopiperazin-1-yl)-N-[3-[1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]isoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is JMUFNIPMUBUGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O2.C2HF3O2/c1-18(11-25-31-29-17-33(25)3)19-5-4-6-22(12-19)30-27(36)24-14-21-13-23(8-7-20(21)15-28-24)34-10-9-32(2)26(35)16-34;3-2(4,5)1(6)7/h4-8,12-15,17-18H,9-11,16H2,1-3H3,(H,30,36);(H,6,7).

What are the key properties of 6-(4-methyl-3-oxopiperazin-1-yl)-N-[3-[1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]isoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid?

6-(4-methyl-3-oxopiperazin-1-yl)-N-[3-[1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]isoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 597.60 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-methyl-3-oxopiperazin-1-yl)-N-[3-[1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]isoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 139350041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).