[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[4-(1,6-didehydropyrazin-1-ium-2-ylmethyl)piperidin-1-yl]methanone

C26H24F3N6O3+ — CID 162551249

About [5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[4-(1,6-didehydropyrazin-1-ium-2-ylmethyl)piperidin-1-yl]methanone

[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[4-(1,6-didehydropyrazin-1-ium-2-ylmethyl)piperidin-1-yl]methanone (PubChem CID 162551249) has the molecular formula C26H24F3N6O3+ and a molecular weight of 525.51 g/mol. Its IUPAC name is [5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[4-(1,6-didehydropyrazin-1-ium-2-ylmethyl)piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[4-(1,6-didehydropyrazin-1-ium-2-ylmethyl)piperidin-1-yl]methanone
• PubChem CID: 162551249
• Molecular Formula: C26H24F3N6O3+
• Molecular Weight: 525.51 g/mol
• Exact Mass: 525.19
• IUPAC Name: [5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[4-(1,6-didehydropyrazin-1-ium-2-ylmethyl)piperidin-1-yl]methanone
• SMILES: COc1ccc(-c2nc(C(=O)N3CCC(Cc4cncc#[n+]4)CC3)c(CN)o2)c2ccc(C(F)(F)F)nc12
• InChI: InChI=1S/C26H24F3N6O3/c1-37-19-4-2-18(17-3-5-21(26(27,28)29)33-22(17)19)24-34-23(20(13-30)38-24)25(36)35-10-6-15(7-11-35)12-16-14-31-8-9-32-16/h2-5,8,14-15H,6-7,10-13,30H2,1H3/q+1
• InChIKey: VMPCHXHXHHECTD-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 121.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.51
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[4-(1,6-didehydropyrazin-1-ium-2-ylmethyl)piperidin-1-yl]methanone?

The IUPAC name of [5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[4-(1,6-didehydropyrazin-1-ium-2-ylmethyl)piperidin-1-yl]methanone (CID 162551249) is [5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[4-(1,6-didehydropyrazin-1-ium-2-ylmethyl)piperidin-1-yl]methanone.

What is the SMILES notation for [5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[4-(1,6-didehydropyrazin-1-ium-2-ylmethyl)piperidin-1-yl]methanone?

The canonical SMILES for [5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[4-(1,6-didehydropyrazin-1-ium-2-ylmethyl)piperidin-1-yl]methanone is COc1ccc(-c2nc(C(=O)N3CCC(Cc4cncc#[n+]4)CC3)c(CN)o2)c2ccc(C(F)(F)F)nc12.

What is the InChIKey of [5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[4-(1,6-didehydropyrazin-1-ium-2-ylmethyl)piperidin-1-yl]methanone?

The InChIKey is VMPCHXHXHHECTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N6O3/c1-37-19-4-2-18(17-3-5-21(26(27,28)29)33-22(17)19)24-34-23(20(13-30)38-24)25(36)35-10-6-15(7-11-35)12-16-14-31-8-9-32-16/h2-5,8,14-15H,6-7,10-13,30H2,1H3/q+1.

What are the key properties of [5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[4-(1,6-didehydropyrazin-1-ium-2-ylmethyl)piperidin-1-yl]methanone?

[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[4-(1,6-didehydropyrazin-1-ium-2-ylmethyl)piperidin-1-yl]methanone has a molecular weight of 525.51 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[4-(1,6-didehydropyrazin-1-ium-2-ylmethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 162551249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).