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

C45H57N7O7 — CID 165067397

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

4-[4-[1-[4-[4-[3-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methylamino]-2-oxopropyl]piperidin-1-yl]-4-oxobutyl]piperidin-4-yl]anilino]cyclohexane-1,3-dione (PubChem CID 165067397) has the molecular formula C45H57N7O7 and a molecular weight of 807.99 g/mol. Its IUPAC name is 4-[4-[1-[4-[4-[3-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methylamino]-2-oxopropyl]piperidin-1-yl]-4-oxobutyl]piperidin-4-yl]anilino]cyclohexane-1,3-dione.

Molecular Properties

• Compound Name: 4-[4-[1-[4-[4-[3-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methylamino]-2-oxopropyl]piperidin-1-yl]-4-oxobutyl]piperidin-4-yl]anilino]cyclohexane-1,3-dione
• PubChem CID: 165067397
• Molecular Formula: C45H57N7O7
• Molecular Weight: 807.99 g/mol
• Exact Mass: 807.43
• IUPAC Name: 4-[4-[1-[4-[4-[3-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methylamino]-2-oxopropyl]piperidin-1-yl]-4-oxobutyl]piperidin-4-yl]anilino]cyclohexane-1,3-dione
• SMILES: COc1cc(-c2cn(C)c(=O)c3[nH]ncc23)cc(OC)c1CNCC(=O)CC1CCN(C(=O)CCCN2CCC(c3ccc(NC4CCC(=O)CC4=O)cc3)CC2)CC1
• InChI: InChI=1S/C45H57N7O7/c1-50-28-38(36-27-47-49-44(36)45(50)57)32-22-41(58-2)37(42(23-32)59-3)26-46-25-35(54)21-29-12-19-52(20-13-29)43(56)5-4-16-51-17-14-31(15-18-51)30-6-8-33(9-7-30)48-39-11-10-34(53)24-40(39)55/h6-9,22-23,27-29,31,39,46,48H,4-5,10-21,24-26H2,1-3H3,(H,47,49)
• InChIKey: SORYPURRNFLNCJ-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 167.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.99
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[4-[1-[4-[4-[3-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methylamino]-2-oxopropyl]piperidin-1-yl]-4-oxobutyl]piperidin-4-yl]anilino]cyclohexane-1,3-dione (CID 165067397) is 4-[4-[1-[4-[4-[3-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methylamino]-2-oxopropyl]piperidin-1-yl]-4-oxobutyl]piperidin-4-yl]anilino]cyclohexane-1,3-dione.

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

The canonical SMILES for 4-[4-[1-[4-[4-[3-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methylamino]-2-oxopropyl]piperidin-1-yl]-4-oxobutyl]piperidin-4-yl]anilino]cyclohexane-1,3-dione is COc1cc(-c2cn(C)c(=O)c3[nH]ncc23)cc(OC)c1CNCC(=O)CC1CCN(C(=O)CCCN2CCC(c3ccc(NC4CCC(=O)CC4=O)cc3)CC2)CC1.

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

The InChIKey is SORYPURRNFLNCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H57N7O7/c1-50-28-38(36-27-47-49-44(36)45(50)57)32-22-41(58-2)37(42(23-32)59-3)26-46-25-35(54)21-29-12-19-52(20-13-29)43(56)5-4-16-51-17-14-31(15-18-51)30-6-8-33(9-7-30)48-39-11-10-34(53)24-40(39)55/h6-9,22-23,27-29,31,39,46,48H,4-5,10-21,24-26H2,1-3H3,(H,47,49).

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

4-[4-[1-[4-[4-[3-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methylamino]-2-oxopropyl]piperidin-1-yl]-4-oxobutyl]piperidin-4-yl]anilino]cyclohexane-1,3-dione has a molecular weight of 807.99 g/mol, XLogP of 5.00, 16 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[1-[4-[4-[3-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methylamino]-2-oxopropyl]piperidin-1-yl]-4-oxobutyl]piperidin-4-yl]anilino]cyclohexane-1,3-dione is sourced from PubChem (CID 165067397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).