4-[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]-N-[3-[4-[4-[(2,4-dioxocyclohexyl)amino]phenyl]piperidin-1-yl]propyl]butanamide

C39H48N6O6 — CID 164991299

About 4-[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]-N-[3-[4-[4-[(2,4-dioxocyclohexyl)amino]phenyl]piperidin-1-yl]propyl]butanamide

4-[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]-N-[3-[4-[4-[(2,4-dioxocyclohexyl)amino]phenyl]piperidin-1-yl]propyl]butanamide (PubChem CID 164991299) has the molecular formula C39H48N6O6 and a molecular weight of 696.85 g/mol. Its IUPAC name is 4-[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]-N-[3-[4-[4-[(2,4-dioxocyclohexyl)amino]phenyl]piperidin-1-yl]propyl]butanamide.

Molecular Properties

• Compound Name: 4-[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]-N-[3-[4-[4-[(2,4-dioxocyclohexyl)amino]phenyl]piperidin-1-yl]propyl]butanamide
• PubChem CID: 164991299
• Molecular Formula: C39H48N6O6
• Molecular Weight: 696.85 g/mol
• Exact Mass: 696.36
• IUPAC Name: 4-[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]-N-[3-[4-[4-[(2,4-dioxocyclohexyl)amino]phenyl]piperidin-1-yl]propyl]butanamide
• SMILES: COc1cc(-c2cn(C)c(=O)c3[nH]ncc23)cc(OC)c1CCCC(=O)NCCCN1CCC(c2ccc(NC3CCC(=O)CC3=O)cc2)CC1
• InChI: InChI=1S/C39H48N6O6/c1-44-24-32(31-23-41-43-38(31)39(44)49)27-20-35(50-2)30(36(21-27)51-3)6-4-7-37(48)40-16-5-17-45-18-14-26(15-19-45)25-8-10-28(11-9-25)42-33-13-12-29(46)22-34(33)47/h8-11,20-21,23-24,26,33,42H,4-7,12-19,22H2,1-3H3,(H,40,48)(H,41,43)
• InChIKey: AREQUESGFLGYID-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 147.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	696.85
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]-N-[3-[4-[4-[(2,4-dioxocyclohexyl)amino]phenyl]piperidin-1-yl]propyl]butanamide?

The IUPAC name of 4-[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]-N-[3-[4-[4-[(2,4-dioxocyclohexyl)amino]phenyl]piperidin-1-yl]propyl]butanamide (CID 164991299) is 4-[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]-N-[3-[4-[4-[(2,4-dioxocyclohexyl)amino]phenyl]piperidin-1-yl]propyl]butanamide.

What is the SMILES notation for 4-[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]-N-[3-[4-[4-[(2,4-dioxocyclohexyl)amino]phenyl]piperidin-1-yl]propyl]butanamide?

The canonical SMILES for 4-[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]-N-[3-[4-[4-[(2,4-dioxocyclohexyl)amino]phenyl]piperidin-1-yl]propyl]butanamide is COc1cc(-c2cn(C)c(=O)c3[nH]ncc23)cc(OC)c1CCCC(=O)NCCCN1CCC(c2ccc(NC3CCC(=O)CC3=O)cc2)CC1.

What is the InChIKey of 4-[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]-N-[3-[4-[4-[(2,4-dioxocyclohexyl)amino]phenyl]piperidin-1-yl]propyl]butanamide?

The InChIKey is AREQUESGFLGYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48N6O6/c1-44-24-32(31-23-41-43-38(31)39(44)49)27-20-35(50-2)30(36(21-27)51-3)6-4-7-37(48)40-16-5-17-45-18-14-26(15-19-45)25-8-10-28(11-9-25)42-33-13-12-29(46)22-34(33)47/h8-11,20-21,23-24,26,33,42H,4-7,12-19,22H2,1-3H3,(H,40,48)(H,41,43).

What are the key properties of 4-[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]-N-[3-[4-[4-[(2,4-dioxocyclohexyl)amino]phenyl]piperidin-1-yl]propyl]butanamide?

4-[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]-N-[3-[4-[4-[(2,4-dioxocyclohexyl)amino]phenyl]piperidin-1-yl]propyl]butanamide has a molecular weight of 696.85 g/mol, XLogP of 4.76, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]-N-[3-[4-[4-[(2,4-dioxocyclohexyl)amino]phenyl]piperidin-1-yl]propyl]butanamide is sourced from PubChem (CID 164991299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).