5-[(3R)-1-(2-chlorobenzoyl)piperidin-3-yl]-3-[(3-methoxyphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one

C24H23ClN6O3 — CID 136811040

About 5-[(3R)-1-(2-chlorobenzoyl)piperidin-3-yl]-3-[(3-methoxyphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one

5-[(3R)-1-(2-chlorobenzoyl)piperidin-3-yl]-3-[(3-methoxyphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 136811040) has the molecular formula C24H23ClN6O3 and a molecular weight of 478.94 g/mol. Its IUPAC name is 5-[(3R)-1-(2-chlorobenzoyl)piperidin-3-yl]-3-[(3-methoxyphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-[(3R)-1-(2-chlorobenzoyl)piperidin-3-yl]-3-[(3-methoxyphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
• PubChem CID: 136811040
• Molecular Formula: C24H23ClN6O3
• Molecular Weight: 478.94 g/mol
• Exact Mass: 478.15
• IUPAC Name: 5-[(3R)-1-(2-chlorobenzoyl)piperidin-3-yl]-3-[(3-methoxyphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
• SMILES: COc1cccc(Cn2nnc3c(=O)[nH]c([C@@H]4CCCN(C(=O)c5ccccc5Cl)C4)nc32)c1
• InChI: InChI=1S/C24H23ClN6O3/c1-34-17-8-4-6-15(12-17)13-31-22-20(28-29-31)23(32)27-21(26-22)16-7-5-11-30(14-16)24(33)18-9-2-3-10-19(18)25/h2-4,6,8-10,12,16H,5,7,11,13-14H2,1H3,(H,26,27,32)/t16-/m1/s1
• InChIKey: CYBMUTHJOSTTOV-MRXNPFEDSA-N
• XLogP: 3.24
• TPSA: 106.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.94
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-[(3R)-1-(2-chlorobenzoyl)piperidin-3-yl]-3-[(3-methoxyphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one (CID 136811040) is 5-[(3R)-1-(2-chlorobenzoyl)piperidin-3-yl]-3-[(3-methoxyphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one.

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

The canonical SMILES for 5-[(3R)-1-(2-chlorobenzoyl)piperidin-3-yl]-3-[(3-methoxyphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one is COc1cccc(Cn2nnc3c(=O)[nH]c([C@@H]4CCCN(C(=O)c5ccccc5Cl)C4)nc32)c1.

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

The InChIKey is CYBMUTHJOSTTOV-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H23ClN6O3/c1-34-17-8-4-6-15(12-17)13-31-22-20(28-29-31)23(32)27-21(26-22)16-7-5-11-30(14-16)24(33)18-9-2-3-10-19(18)25/h2-4,6,8-10,12,16H,5,7,11,13-14H2,1H3,(H,26,27,32)/t16-/m1/s1.

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

5-[(3R)-1-(2-chlorobenzoyl)piperidin-3-yl]-3-[(3-methoxyphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 478.94 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3R)-1-(2-chlorobenzoyl)piperidin-3-yl]-3-[(3-methoxyphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 136811040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).