1-[3-[(3S)-1-(quinolin-4-ylmethyl)piperidin-3-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone

C22H26N6O — CID 95832240

About 1-[3-[(3S)-1-(quinolin-4-ylmethyl)piperidin-3-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone

1-[3-[(3S)-1-(quinolin-4-ylmethyl)piperidin-3-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone (PubChem CID 95832240) has the molecular formula C22H26N6O and a molecular weight of 390.49 g/mol. Its IUPAC name is 1-[3-[(3S)-1-(quinolin-4-ylmethyl)piperidin-3-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone.

Molecular Properties

• Compound Name: 1-[3-[(3S)-1-(quinolin-4-ylmethyl)piperidin-3-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone
• PubChem CID: 95832240
• Molecular Formula: C22H26N6O
• Molecular Weight: 390.49 g/mol
• Exact Mass: 390.22
• IUPAC Name: 1-[3-[(3S)-1-(quinolin-4-ylmethyl)piperidin-3-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone
• SMILES: CC(=O)N1CCn2c(nnc2[C@H]2CCCN(Cc3ccnc4ccccc34)C2)C1
• InChI: InChI=1S/C22H26N6O/c1-16(29)27-11-12-28-21(15-27)24-25-22(28)18-5-4-10-26(14-18)13-17-8-9-23-20-7-3-2-6-19(17)20/h2-3,6-9,18H,4-5,10-15H2,1H3/t18-/m0/s1
• InChIKey: IVWOFVJHEDGPLP-SFHVURJKSA-N
• XLogP: 2.57
• TPSA: 67.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.49
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3S)-1-(quinolin-4-ylmethyl)piperidin-3-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone?

The IUPAC name of 1-[3-[(3S)-1-(quinolin-4-ylmethyl)piperidin-3-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone (CID 95832240) is 1-[3-[(3S)-1-(quinolin-4-ylmethyl)piperidin-3-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone.

What is the SMILES notation for 1-[3-[(3S)-1-(quinolin-4-ylmethyl)piperidin-3-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone?

The canonical SMILES for 1-[3-[(3S)-1-(quinolin-4-ylmethyl)piperidin-3-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone is CC(=O)N1CCn2c(nnc2[C@H]2CCCN(Cc3ccnc4ccccc34)C2)C1.

What is the InChIKey of 1-[3-[(3S)-1-(quinolin-4-ylmethyl)piperidin-3-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone?

The InChIKey is IVWOFVJHEDGPLP-SFHVURJKSA-N. The full InChI is InChI=1S/C22H26N6O/c1-16(29)27-11-12-28-21(15-27)24-25-22(28)18-5-4-10-26(14-18)13-17-8-9-23-20-7-3-2-6-19(17)20/h2-3,6-9,18H,4-5,10-15H2,1H3/t18-/m0/s1.

What are the key properties of 1-[3-[(3S)-1-(quinolin-4-ylmethyl)piperidin-3-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone?

1-[3-[(3S)-1-(quinolin-4-ylmethyl)piperidin-3-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone has a molecular weight of 390.49 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(3S)-1-(quinolin-4-ylmethyl)piperidin-3-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone is sourced from PubChem (CID 95832240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).