3-[4-[6-[[1-[4-[[1-(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]piperidine-2,6-dione

C46H52N10O3 — CID 171098617

About 3-[4-[6-[[1-[4-[[1-(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]piperidine-2,6-dione

3-[4-[6-[[1-[4-[[1-(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]piperidine-2,6-dione (PubChem CID 171098617) has the molecular formula C46H52N10O3 and a molecular weight of 792.99 g/mol. Its IUPAC name is 3-[4-[6-[[1-[4-[[1-(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[6-[[1-[4-[[1-(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]piperidine-2,6-dione
• PubChem CID: 171098617
• Molecular Formula: C46H52N10O3
• Molecular Weight: 792.99 g/mol
• Exact Mass: 792.42
• IUPAC Name: 3-[4-[6-[[1-[4-[[1-(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]piperidine-2,6-dione
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc(N4CCC(CN5CC6(C5)CN(c5ccc(C7CCC(=O)NC7=O)cc5)C6)CC4)cc3)nc2n1-c1ccc2c(n1)C(CC)CC2
• InChI: InChI=1S/C46H52N10O3/c1-3-21-55-44(59)38-24-47-45(51-42(38)56(55)39-17-9-33-6-5-31(4-2)41(33)49-39)48-34-10-14-35(15-11-34)53-22-19-30(20-23-53)25-52-26-46(27-52)28-54(29-46)36-12-7-32(8-13-36)37-16-18-40(57)50-43(37)58/h3,7-15,17,24,30-31,37H,1,4-6,16,18-23,25-29H2,2H3,(H,47,48,51)(H,50,57,58)
• InChIKey: ARJSUWSUUKNWFQ-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 133.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	792.99
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', '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-[6-[[1-[4-[[1-(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[6-[[1-[4-[[1-(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]piperidine-2,6-dione (CID 171098617) is 3-[4-[6-[[1-[4-[[1-(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[6-[[1-[4-[[1-(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[6-[[1-[4-[[1-(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]piperidine-2,6-dione is C=CCn1c(=O)c2cnc(Nc3ccc(N4CCC(CN5CC6(C5)CN(c5ccc(C7CCC(=O)NC7=O)cc5)C6)CC4)cc3)nc2n1-c1ccc2c(n1)C(CC)CC2.

What is the InChIKey of 3-[4-[6-[[1-[4-[[1-(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]piperidine-2,6-dione?

The InChIKey is ARJSUWSUUKNWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H52N10O3/c1-3-21-55-44(59)38-24-47-45(51-42(38)56(55)39-17-9-33-6-5-31(4-2)41(33)49-39)48-34-10-14-35(15-11-34)53-22-19-30(20-23-53)25-52-26-46(27-52)28-54(29-46)36-12-7-32(8-13-36)37-16-18-40(57)50-43(37)58/h3,7-15,17,24,30-31,37H,1,4-6,16,18-23,25-29H2,2H3,(H,47,48,51)(H,50,57,58).

What are the key properties of 3-[4-[6-[[1-[4-[[1-(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]piperidine-2,6-dione?

3-[4-[6-[[1-[4-[[1-(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]piperidine-2,6-dione has a molecular weight of 792.99 g/mol, XLogP of 5.91, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[6-[[1-[4-[[1-(7-ethyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 171098617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).