3-[4-[1-[6-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-6-oxohexyl]piperidin-4-yl]anilino]piperidine-2,6-dione

C42H54N8O6 — CID 164720212

About 3-[4-[1-[6-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-6-oxohexyl]piperidin-4-yl]anilino]piperidine-2,6-dione

3-[4-[1-[6-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-6-oxohexyl]piperidin-4-yl]anilino]piperidine-2,6-dione (PubChem CID 164720212) has the molecular formula C42H54N8O6 and a molecular weight of 766.94 g/mol. Its IUPAC name is 3-[4-[1-[6-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-6-oxohexyl]piperidin-4-yl]anilino]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[1-[6-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-6-oxohexyl]piperidin-4-yl]anilino]piperidine-2,6-dione
• PubChem CID: 164720212
• Molecular Formula: C42H54N8O6
• Molecular Weight: 766.94 g/mol
• Exact Mass: 766.42
• IUPAC Name: 3-[4-[1-[6-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-6-oxohexyl]piperidin-4-yl]anilino]piperidine-2,6-dione
• SMILES: COc1cc(-c2cn(C)c(=O)c3[nH]ncc23)cc(OC)c1CN1CCN(C(=O)CCCCCN2CCC(c3ccc(NC4CCC(=O)NC4=O)cc3)CC2)CC1
• InChI: InChI=1S/C42H54N8O6/c1-47-26-33(32-25-43-46-40(32)42(47)54)30-23-36(55-2)34(37(24-30)56-3)27-49-19-21-50(22-20-49)39(52)7-5-4-6-16-48-17-14-29(15-18-48)28-8-10-31(11-9-28)44-35-12-13-38(51)45-41(35)53/h8-11,23-26,29,35,44H,4-7,12-22,27H2,1-3H3,(H,43,46)(H,45,51,53)
• InChIKey: BKWIVSSXXOVRAN-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 154.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.94
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[4-[1-[6-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-6-oxohexyl]piperidin-4-yl]anilino]piperidine-2,6-dione (CID 164720212) is 3-[4-[1-[6-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-6-oxohexyl]piperidin-4-yl]anilino]piperidine-2,6-dione.

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

The canonical SMILES for 3-[4-[1-[6-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-6-oxohexyl]piperidin-4-yl]anilino]piperidine-2,6-dione is COc1cc(-c2cn(C)c(=O)c3[nH]ncc23)cc(OC)c1CN1CCN(C(=O)CCCCCN2CCC(c3ccc(NC4CCC(=O)NC4=O)cc3)CC2)CC1.

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

The InChIKey is BKWIVSSXXOVRAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H54N8O6/c1-47-26-33(32-25-43-46-40(32)42(47)54)30-23-36(55-2)34(37(24-30)56-3)27-49-19-21-50(22-20-49)39(52)7-5-4-6-16-48-17-14-29(15-18-48)28-8-10-31(11-9-28)44-35-12-13-38(51)45-41(35)53/h8-11,23-26,29,35,44H,4-7,12-22,27H2,1-3H3,(H,43,46)(H,45,51,53).

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

3-[4-[1-[6-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-6-oxohexyl]piperidin-4-yl]anilino]piperidine-2,6-dione has a molecular weight of 766.94 g/mol, XLogP of 4.25, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[1-[6-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-6-oxohexyl]piperidin-4-yl]anilino]piperidine-2,6-dione is sourced from PubChem (CID 164720212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).