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

C26H27ClN6O2 — CID 136698977

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

3-benzyl-5-[1-[(2R)-2-(3-chlorophenyl)butanoyl]piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 136698977) has the molecular formula C26H27ClN6O2 and a molecular weight of 491.00 g/mol. Its IUPAC name is 3-benzyl-5-[1-[(2R)-2-(3-chlorophenyl)butanoyl]piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 3-benzyl-5-[1-[(2R)-2-(3-chlorophenyl)butanoyl]piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
• PubChem CID: 136698977
• Molecular Formula: C26H27ClN6O2
• Molecular Weight: 491.00 g/mol
• Exact Mass: 490.19
• IUPAC Name: 3-benzyl-5-[1-[(2R)-2-(3-chlorophenyl)butanoyl]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)c1cccc(Cl)c1
• InChI: InChI=1S/C26H27ClN6O2/c1-2-21(19-9-6-10-20(27)15-19)26(35)32-13-11-18(12-14-32)23-28-24-22(25(34)29-23)30-31-33(24)16-17-7-4-3-5-8-17/h3-10,15,18,21H,2,11-14,16H2,1H3,(H,28,29,34)/t21-/m1/s1
• InChIKey: YJXLYZSHTISGTP-OAQYLSRUSA-N
• XLogP: 4.12
• TPSA: 96.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.00
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-benzyl-5-[1-[(2R)-2-(3-chlorophenyl)butanoyl]piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (CID 136698977) is 3-benzyl-5-[1-[(2R)-2-(3-chlorophenyl)butanoyl]piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.

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

The canonical SMILES for 3-benzyl-5-[1-[(2R)-2-(3-chlorophenyl)butanoyl]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)c1cccc(Cl)c1.

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

The InChIKey is YJXLYZSHTISGTP-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H27ClN6O2/c1-2-21(19-9-6-10-20(27)15-19)26(35)32-13-11-18(12-14-32)23-28-24-22(25(34)29-23)30-31-33(24)16-17-7-4-3-5-8-17/h3-10,15,18,21H,2,11-14,16H2,1H3,(H,28,29,34)/t21-/m1/s1.

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

3-benzyl-5-[1-[(2R)-2-(3-chlorophenyl)butanoyl]piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 491.00 g/mol, XLogP of 4.12, 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-[(2R)-2-(3-chlorophenyl)butanoyl]piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 136698977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).