4-[4-[1-[6-[4-[3-[[2-hydroxy-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methylamino]-2-oxopropyl]piperidin-1-yl]-6-oxohexyl]piperidin-4-yl]anilino]cyclohexane-1,3-dione

C46H59N7O7 — CID 164956389

About 4-[4-[1-[6-[4-[3-[[2-hydroxy-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methylamino]-2-oxopropyl]piperidin-1-yl]-6-oxohexyl]piperidin-4-yl]anilino]cyclohexane-1,3-dione

4-[4-[1-[6-[4-[3-[[2-hydroxy-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methylamino]-2-oxopropyl]piperidin-1-yl]-6-oxohexyl]piperidin-4-yl]anilino]cyclohexane-1,3-dione (PubChem CID 164956389) has the molecular formula C46H59N7O7 and a molecular weight of 822.02 g/mol. Its IUPAC name is 4-[4-[1-[6-[4-[3-[[2-hydroxy-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methylamino]-2-oxopropyl]piperidin-1-yl]-6-oxohexyl]piperidin-4-yl]anilino]cyclohexane-1,3-dione.

Molecular Properties

• Compound Name: 4-[4-[1-[6-[4-[3-[[2-hydroxy-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methylamino]-2-oxopropyl]piperidin-1-yl]-6-oxohexyl]piperidin-4-yl]anilino]cyclohexane-1,3-dione
• PubChem CID: 164956389
• Molecular Formula: C46H59N7O7
• Molecular Weight: 822.02 g/mol
• Exact Mass: 821.45
• IUPAC Name: 4-[4-[1-[6-[4-[3-[[2-hydroxy-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methylamino]-2-oxopropyl]piperidin-1-yl]-6-oxohexyl]piperidin-4-yl]anilino]cyclohexane-1,3-dione
• SMILES: COc1cc(-c2cn(C)c(=O)c3[nH]ncc23)cc(O)c1CNCC(=O)CC1CCN(C(=O)CCCCCN2CCC(c3ccc(NC4CCC(=O)CC4=O)cc3)CC2)CC1
• InChI: InChI=1S/C46H59N7O7/c1-51-29-39(37-28-48-50-45(37)46(51)59)33-23-41(56)38(43(24-33)60-2)27-47-26-36(55)22-30-13-20-53(21-14-30)44(58)6-4-3-5-17-52-18-15-32(16-19-52)31-7-9-34(10-8-31)49-40-12-11-35(54)25-42(40)57/h7-10,23-24,28-30,32,40,47,49,56H,3-6,11-22,25-27H2,1-2H3,(H,48,50)
• InChIKey: ULECEDXLISPCOM-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 178.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	822.02
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'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-[4-[1-[6-[4-[3-[[2-hydroxy-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methylamino]-2-oxopropyl]piperidin-1-yl]-6-oxohexyl]piperidin-4-yl]anilino]cyclohexane-1,3-dione?

The IUPAC name of 4-[4-[1-[6-[4-[3-[[2-hydroxy-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methylamino]-2-oxopropyl]piperidin-1-yl]-6-oxohexyl]piperidin-4-yl]anilino]cyclohexane-1,3-dione (CID 164956389) is 4-[4-[1-[6-[4-[3-[[2-hydroxy-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methylamino]-2-oxopropyl]piperidin-1-yl]-6-oxohexyl]piperidin-4-yl]anilino]cyclohexane-1,3-dione.

What is the SMILES notation for 4-[4-[1-[6-[4-[3-[[2-hydroxy-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methylamino]-2-oxopropyl]piperidin-1-yl]-6-oxohexyl]piperidin-4-yl]anilino]cyclohexane-1,3-dione?

The canonical SMILES for 4-[4-[1-[6-[4-[3-[[2-hydroxy-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methylamino]-2-oxopropyl]piperidin-1-yl]-6-oxohexyl]piperidin-4-yl]anilino]cyclohexane-1,3-dione is COc1cc(-c2cn(C)c(=O)c3[nH]ncc23)cc(O)c1CNCC(=O)CC1CCN(C(=O)CCCCCN2CCC(c3ccc(NC4CCC(=O)CC4=O)cc3)CC2)CC1.

What is the InChIKey of 4-[4-[1-[6-[4-[3-[[2-hydroxy-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methylamino]-2-oxopropyl]piperidin-1-yl]-6-oxohexyl]piperidin-4-yl]anilino]cyclohexane-1,3-dione?

The InChIKey is ULECEDXLISPCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H59N7O7/c1-51-29-39(37-28-48-50-45(37)46(51)59)33-23-41(56)38(43(24-33)60-2)27-47-26-36(55)22-30-13-20-53(21-14-30)44(58)6-4-3-5-17-52-18-15-32(16-19-52)31-7-9-34(10-8-31)49-40-12-11-35(54)25-42(40)57/h7-10,23-24,28-30,32,40,47,49,56H,3-6,11-22,25-27H2,1-2H3,(H,48,50).

What are the key properties of 4-[4-[1-[6-[4-[3-[[2-hydroxy-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methylamino]-2-oxopropyl]piperidin-1-yl]-6-oxohexyl]piperidin-4-yl]anilino]cyclohexane-1,3-dione?

4-[4-[1-[6-[4-[3-[[2-hydroxy-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methylamino]-2-oxopropyl]piperidin-1-yl]-6-oxohexyl]piperidin-4-yl]anilino]cyclohexane-1,3-dione has a molecular weight of 822.02 g/mol, XLogP of 5.47, 17 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[1-[6-[4-[3-[[2-hydroxy-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methylamino]-2-oxopropyl]piperidin-1-yl]-6-oxohexyl]piperidin-4-yl]anilino]cyclohexane-1,3-dione is sourced from PubChem (CID 164956389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).