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

C40H44N6O5 — CID 164962924

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

3-[4-[4-[[4-[2-[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]ethyl]phenyl]methyl]piperidin-1-yl]anilino]piperidine-2,6-dione (PubChem CID 164962924) has the molecular formula C40H44N6O5 and a molecular weight of 688.83 g/mol. Its IUPAC name is 3-[4-[4-[[4-[2-[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]ethyl]phenyl]methyl]piperidin-1-yl]anilino]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[4-[[4-[2-[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]ethyl]phenyl]methyl]piperidin-1-yl]anilino]piperidine-2,6-dione
• PubChem CID: 164962924
• Molecular Formula: C40H44N6O5
• Molecular Weight: 688.83 g/mol
• Exact Mass: 688.34
• IUPAC Name: 3-[4-[4-[[4-[2-[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]ethyl]phenyl]methyl]piperidin-1-yl]anilino]piperidine-2,6-dione
• SMILES: COc1cc(-c2cn(C)c(=O)c3[nH]ncc23)cc(OC)c1CCc1ccc(CC2CCN(c3ccc(NC4CCC(=O)NC4=O)cc3)CC2)cc1
• InChI: InChI=1S/C40H44N6O5/c1-45-24-33(32-23-41-44-38(32)40(45)49)28-21-35(50-2)31(36(22-28)51-3)13-8-25-4-6-26(7-5-25)20-27-16-18-46(19-17-27)30-11-9-29(10-12-30)42-34-14-15-37(47)43-39(34)48/h4-7,9-12,21-24,27,34,42H,8,13-20H2,1-3H3,(H,41,44)(H,43,47,48)
• InChIKey: VHWQOBVQXIWPAP-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 130.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.83
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[4-[4-[[4-[2-[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]ethyl]phenyl]methyl]piperidin-1-yl]anilino]piperidine-2,6-dione (CID 164962924) is 3-[4-[4-[[4-[2-[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]ethyl]phenyl]methyl]piperidin-1-yl]anilino]piperidine-2,6-dione.

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

The canonical SMILES for 3-[4-[4-[[4-[2-[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]ethyl]phenyl]methyl]piperidin-1-yl]anilino]piperidine-2,6-dione is COc1cc(-c2cn(C)c(=O)c3[nH]ncc23)cc(OC)c1CCc1ccc(CC2CCN(c3ccc(NC4CCC(=O)NC4=O)cc3)CC2)cc1.

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

The InChIKey is VHWQOBVQXIWPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44N6O5/c1-45-24-33(32-23-41-44-38(32)40(45)49)28-21-35(50-2)31(36(22-28)51-3)13-8-25-4-6-26(7-5-25)20-27-16-18-46(19-17-27)30-11-9-29(10-12-30)42-34-14-15-37(47)43-39(34)48/h4-7,9-12,21-24,27,34,42H,8,13-20H2,1-3H3,(H,41,44)(H,43,47,48).

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

3-[4-[4-[[4-[2-[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]ethyl]phenyl]methyl]piperidin-1-yl]anilino]piperidine-2,6-dione has a molecular weight of 688.83 g/mol, XLogP of 5.41, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[[4-[2-[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]ethyl]phenyl]methyl]piperidin-1-yl]anilino]piperidine-2,6-dione is sourced from PubChem (CID 164962924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).