3-benzyl-5-[1-[(2S)-2-phenylbutanoyl]piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one

C26H28N6O2 — CID 136698918

About 3-benzyl-5-[1-[(2S)-2-phenylbutanoyl]piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one

3-benzyl-5-[1-[(2S)-2-phenylbutanoyl]piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 136698918) has the molecular formula C26H28N6O2 and a molecular weight of 456.55 g/mol. Its IUPAC name is 3-benzyl-5-[1-[(2S)-2-phenylbutanoyl]piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 3-benzyl-5-[1-[(2S)-2-phenylbutanoyl]piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
• PubChem CID: 136698918
• Molecular Formula: C26H28N6O2
• Molecular Weight: 456.55 g/mol
• Exact Mass: 456.23
• IUPAC Name: 3-benzyl-5-[1-[(2S)-2-phenylbutanoyl]piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
• SMILES: CC[C@H](C(=O)N1CCC(c2nc3c(nnn3Cc3ccccc3)c(=O)[nH]2)CC1)c1ccccc1
• InChI: InChI=1S/C26H28N6O2/c1-2-21(19-11-7-4-8-12-19)26(34)31-15-13-20(14-16-31)23-27-24-22(25(33)28-23)29-30-32(24)17-18-9-5-3-6-10-18/h3-12,20-21H,2,13-17H2,1H3,(H,27,28,33)/t21-/m0/s1
• InChIKey: KGYANJCDIQTQOR-NRFANRHFSA-N
• XLogP: 3.46
• TPSA: 96.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.55
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-[1-[(2S)-2-phenylbutanoyl]piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?

The IUPAC name of 3-benzyl-5-[1-[(2S)-2-phenylbutanoyl]piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (CID 136698918) is 3-benzyl-5-[1-[(2S)-2-phenylbutanoyl]piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.

What is the SMILES notation for 3-benzyl-5-[1-[(2S)-2-phenylbutanoyl]piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?

The canonical SMILES for 3-benzyl-5-[1-[(2S)-2-phenylbutanoyl]piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is CC[C@H](C(=O)N1CCC(c2nc3c(nnn3Cc3ccccc3)c(=O)[nH]2)CC1)c1ccccc1.

What is the InChIKey of 3-benzyl-5-[1-[(2S)-2-phenylbutanoyl]piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?

The InChIKey is KGYANJCDIQTQOR-NRFANRHFSA-N. The full InChI is InChI=1S/C26H28N6O2/c1-2-21(19-11-7-4-8-12-19)26(34)31-15-13-20(14-16-31)23-27-24-22(25(33)28-23)29-30-32(24)17-18-9-5-3-6-10-18/h3-12,20-21H,2,13-17H2,1H3,(H,27,28,33)/t21-/m0/s1.

What are the key properties of 3-benzyl-5-[1-[(2S)-2-phenylbutanoyl]piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?

3-benzyl-5-[1-[(2S)-2-phenylbutanoyl]piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 456.55 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-5-[1-[(2S)-2-phenylbutanoyl]piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 136698918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).