2-[(2S,5R)-4-(2,2-dimethylpropanoyl)-5-methyl-2-phenylpiperazin-1-yl]-N-[1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-7-yl]-2-oxoacetamide

C29H36N6O4 — CID 169115132

About 2-[(2S,5R)-4-(2,2-dimethylpropanoyl)-5-methyl-2-phenylpiperazin-1-yl]-N-[1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-7-yl]-2-oxoacetamide

2-[(2S,5R)-4-(2,2-dimethylpropanoyl)-5-methyl-2-phenylpiperazin-1-yl]-N-[1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-7-yl]-2-oxoacetamide (PubChem CID 169115132) has the molecular formula C29H36N6O4 and a molecular weight of 532.65 g/mol. Its IUPAC name is 2-[(2S,5R)-4-(2,2-dimethylpropanoyl)-5-methyl-2-phenylpiperazin-1-yl]-N-[1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-7-yl]-2-oxoacetamide.

Molecular Properties

• Compound Name: 2-[(2S,5R)-4-(2,2-dimethylpropanoyl)-5-methyl-2-phenylpiperazin-1-yl]-N-[1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-7-yl]-2-oxoacetamide
• PubChem CID: 169115132
• Molecular Formula: C29H36N6O4
• Molecular Weight: 532.65 g/mol
• Exact Mass: 532.28
• IUPAC Name: 2-[(2S,5R)-4-(2,2-dimethylpropanoyl)-5-methyl-2-phenylpiperazin-1-yl]-N-[1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-7-yl]-2-oxoacetamide
• SMILES: C[C@@H]1CN(C(=O)C(=O)Nc2cncc3cnn(C4CCCCO4)c23)[C@@H](c2ccccc2)CN1C(=O)C(C)(C)C
• InChI: InChI=1S/C29H36N6O4/c1-19-17-34(23(20-10-6-5-7-11-20)18-33(19)28(38)29(2,3)4)27(37)26(36)32-22-16-30-14-21-15-31-35(25(21)22)24-12-8-9-13-39-24/h5-7,10-11,14-16,19,23-24H,8-9,12-13,17-18H2,1-4H3,(H,32,36)/t19-,23-,24?/m1/s1
• InChIKey: OSQCYRBYIDOXJQ-NXJLTJBGSA-N
• XLogP: 3.92
• TPSA: 109.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.65
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5R)-4-(2,2-dimethylpropanoyl)-5-methyl-2-phenylpiperazin-1-yl]-N-[1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-7-yl]-2-oxoacetamide?

The IUPAC name of 2-[(2S,5R)-4-(2,2-dimethylpropanoyl)-5-methyl-2-phenylpiperazin-1-yl]-N-[1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-7-yl]-2-oxoacetamide (CID 169115132) is 2-[(2S,5R)-4-(2,2-dimethylpropanoyl)-5-methyl-2-phenylpiperazin-1-yl]-N-[1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-7-yl]-2-oxoacetamide.

What is the SMILES notation for 2-[(2S,5R)-4-(2,2-dimethylpropanoyl)-5-methyl-2-phenylpiperazin-1-yl]-N-[1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-7-yl]-2-oxoacetamide?

The canonical SMILES for 2-[(2S,5R)-4-(2,2-dimethylpropanoyl)-5-methyl-2-phenylpiperazin-1-yl]-N-[1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-7-yl]-2-oxoacetamide is C[C@@H]1CN(C(=O)C(=O)Nc2cncc3cnn(C4CCCCO4)c23)[C@@H](c2ccccc2)CN1C(=O)C(C)(C)C.

What is the InChIKey of 2-[(2S,5R)-4-(2,2-dimethylpropanoyl)-5-methyl-2-phenylpiperazin-1-yl]-N-[1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-7-yl]-2-oxoacetamide?

The InChIKey is OSQCYRBYIDOXJQ-NXJLTJBGSA-N. The full InChI is InChI=1S/C29H36N6O4/c1-19-17-34(23(20-10-6-5-7-11-20)18-33(19)28(38)29(2,3)4)27(37)26(36)32-22-16-30-14-21-15-31-35(25(21)22)24-12-8-9-13-39-24/h5-7,10-11,14-16,19,23-24H,8-9,12-13,17-18H2,1-4H3,(H,32,36)/t19-,23-,24?/m1/s1.

What are the key properties of 2-[(2S,5R)-4-(2,2-dimethylpropanoyl)-5-methyl-2-phenylpiperazin-1-yl]-N-[1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-7-yl]-2-oxoacetamide?

2-[(2S,5R)-4-(2,2-dimethylpropanoyl)-5-methyl-2-phenylpiperazin-1-yl]-N-[1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-7-yl]-2-oxoacetamide has a molecular weight of 532.65 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,5R)-4-(2,2-dimethylpropanoyl)-5-methyl-2-phenylpiperazin-1-yl]-N-[1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-7-yl]-2-oxoacetamide is sourced from PubChem (CID 169115132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).