3-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]benzonitrile

C29H30N6O3 — CID 134451359

About 3-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]benzonitrile

3-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]benzonitrile (PubChem CID 134451359) has the molecular formula C29H30N6O3 and a molecular weight of 510.60 g/mol. Its IUPAC name is 3-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]benzonitrile
• PubChem CID: 134451359
• Molecular Formula: C29H30N6O3
• Molecular Weight: 510.60 g/mol
• Exact Mass: 510.24
• IUPAC Name: 3-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]benzonitrile
• SMILES: C[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(-c4cccc(C#N)c4)n(C)nc3c2=O)CC1)c1ccccc1
• InChI: InChI=1S/C29H30N6O3/c1-20(22-8-4-3-5-9-22)15-24(36)34-13-11-29(38,12-14-34)18-35-19-31-25-26(28(35)37)32-33(2)27(25)23-10-6-7-21(16-23)17-30/h3-10,16,19-20,38H,11-15,18H2,1-2H3/t20-/m1/s1
• InChIKey: SZWJFTRWJXUMIB-HXUWFJFHSA-N
• XLogP: 3.22
• TPSA: 117.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.60
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]benzonitrile?

The IUPAC name of 3-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]benzonitrile (CID 134451359) is 3-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]benzonitrile.

What is the SMILES notation for 3-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]benzonitrile?

The canonical SMILES for 3-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]benzonitrile is C[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(-c4cccc(C#N)c4)n(C)nc3c2=O)CC1)c1ccccc1.

What is the InChIKey of 3-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]benzonitrile?

The InChIKey is SZWJFTRWJXUMIB-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H30N6O3/c1-20(22-8-4-3-5-9-22)15-24(36)34-13-11-29(38,12-14-34)18-35-19-31-25-26(28(35)37)32-33(2)27(25)23-10-6-7-21(16-23)17-30/h3-10,16,19-20,38H,11-15,18H2,1-2H3/t20-/m1/s1.

What are the key properties of 3-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]benzonitrile?

3-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]benzonitrile has a molecular weight of 510.60 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]benzonitrile is sourced from PubChem (CID 134451359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).