3-[4-[4-[4-[4-[[1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]butyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C45H51N11O5 — CID 166143130

About 3-[4-[4-[4-[4-[[1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]butyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[4-[4-[4-[4-[[1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]butyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 166143130) has the molecular formula C45H51N11O5 and a molecular weight of 825.98 g/mol. Its IUPAC name is 3-[4-[4-[4-[4-[[1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]butyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[4-[4-[4-[[1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]butyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 166143130
• Molecular Formula: C45H51N11O5
• Molecular Weight: 825.98 g/mol
• Exact Mass: 825.41
• IUPAC Name: 3-[4-[4-[4-[4-[[1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]butyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(CCCCc5cccc6c5n(C)c(=O)n6C5CCC(=O)NC5=O)CC4)cc3)nc2n1-c1ccc2c(n1)[C@@](O)(CC)CC2
• InChI: InChI=1S/C45H51N11O5/c1-4-22-54-42(59)33-28-46-43(50-40(33)56(54)36-18-12-30-20-21-45(61,5-2)39(30)48-36)47-31-13-15-32(16-14-31)53-26-24-52(25-27-53)23-7-6-9-29-10-8-11-34-38(29)51(3)44(60)55(34)35-17-19-37(57)49-41(35)58/h4,8,10-16,18,28,35,61H,1,5-7,9,17,19-27H2,2-3H3,(H,46,47,50)(H,49,57,58)/t35?,45-/m1/s1
• InChIKey: XROYNSDYGGDQQO-GDIMGYMSSA-N
• XLogP: 4.23
• TPSA: 177.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.98
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[4-[4-[[1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]butyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[4-[4-[4-[[1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]butyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 166143130) is 3-[4-[4-[4-[4-[[1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]butyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[4-[4-[4-[[1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]butyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[4-[4-[4-[[1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]butyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(CCCCc5cccc6c5n(C)c(=O)n6C5CCC(=O)NC5=O)CC4)cc3)nc2n1-c1ccc2c(n1)[C@@](O)(CC)CC2.

What is the InChIKey of 3-[4-[4-[4-[4-[[1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]butyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is XROYNSDYGGDQQO-GDIMGYMSSA-N. The full InChI is InChI=1S/C45H51N11O5/c1-4-22-54-42(59)33-28-46-43(50-40(33)56(54)36-18-12-30-20-21-45(61,5-2)39(30)48-36)47-31-13-15-32(16-14-31)53-26-24-52(25-27-53)23-7-6-9-29-10-8-11-34-38(29)51(3)44(60)55(34)35-17-19-37(57)49-41(35)58/h4,8,10-16,18,28,35,61H,1,5-7,9,17,19-27H2,2-3H3,(H,46,47,50)(H,49,57,58)/t35?,45-/m1/s1.

What are the key properties of 3-[4-[4-[4-[4-[[1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]butyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

3-[4-[4-[4-[4-[[1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]butyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 825.98 g/mol, XLogP of 4.23, 13 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[4-[4-[[1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]butyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 166143130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).