3-[4-[1-[2-[5-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione

C39H46N8O6 — CID 166729815

About 3-[4-[1-[2-[5-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione

3-[4-[1-[2-[5-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione (PubChem CID 166729815) has the molecular formula C39H46N8O6 and a molecular weight of 722.85 g/mol. Its IUPAC name is 3-[4-[1-[2-[5-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[1-[2-[5-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione
• PubChem CID: 166729815
• Molecular Formula: C39H46N8O6
• Molecular Weight: 722.85 g/mol
• Exact Mass: 722.35
• IUPAC Name: 3-[4-[1-[2-[5-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione
• SMILES: COc1cc(-c2cn(C)c(=O)c3[nH]ncc23)cc(OC)c1CN1CC2CC1CN2C(=O)CN1CCC(c2ccc(NC3CCC(=O)NC3=O)cc2)CC1
• InChI: InChI=1S/C39H46N8O6/c1-44-20-30(29-17-40-43-37(29)39(44)51)25-14-33(52-2)31(34(15-25)53-3)21-46-18-28-16-27(46)19-47(28)36(49)22-45-12-10-24(11-13-45)23-4-6-26(7-5-23)41-32-8-9-35(48)42-38(32)50/h4-7,14-15,17,20,24,27-28,32,41H,8-13,16,18-19,21-22H2,1-3H3,(H,40,43)(H,42,48,50)
• InChIKey: AWNUWJMPLBXAPA-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 154.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.85
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[2-[5-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione?

The IUPAC name of 3-[4-[1-[2-[5-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione (CID 166729815) is 3-[4-[1-[2-[5-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[1-[2-[5-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[1-[2-[5-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione is COc1cc(-c2cn(C)c(=O)c3[nH]ncc23)cc(OC)c1CN1CC2CC1CN2C(=O)CN1CCC(c2ccc(NC3CCC(=O)NC3=O)cc2)CC1.

What is the InChIKey of 3-[4-[1-[2-[5-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione?

The InChIKey is AWNUWJMPLBXAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46N8O6/c1-44-20-30(29-17-40-43-37(29)39(44)51)25-14-33(52-2)31(34(15-25)53-3)21-46-18-28-16-27(46)19-47(28)36(49)22-45-12-10-24(11-13-45)23-4-6-26(7-5-23)41-32-8-9-35(48)42-38(32)50/h4-7,14-15,17,20,24,27-28,32,41H,8-13,16,18-19,21-22H2,1-3H3,(H,40,43)(H,42,48,50).

What are the key properties of 3-[4-[1-[2-[5-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione?

3-[4-[1-[2-[5-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione has a molecular weight of 722.85 g/mol, XLogP of 2.83, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[1-[2-[5-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione is sourced from PubChem (CID 166729815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).