3-[4-[4-[9-[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]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]piperidin-1-yl]phenyl]piperidine-2,6-dione

C48H56N10O5 — CID 177318560

About 3-[4-[4-[9-[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]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]piperidin-1-yl]phenyl]piperidine-2,6-dione

3-[4-[4-[9-[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]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]piperidin-1-yl]phenyl]piperidine-2,6-dione (PubChem CID 177318560) has the molecular formula C48H56N10O5 and a molecular weight of 853.04 g/mol. Its IUPAC name is 3-[4-[4-[9-[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]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]piperidin-1-yl]phenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[4-[9-[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]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]piperidin-1-yl]phenyl]piperidine-2,6-dione
• PubChem CID: 177318560
• Molecular Formula: C48H56N10O5
• Molecular Weight: 853.04 g/mol
• Exact Mass: 852.44
• IUPAC Name: 3-[4-[4-[9-[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]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]piperidin-1-yl]phenyl]piperidine-2,6-dione
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc(N4CCC5(CC4)CN(C4CCN(c6ccc(C7CCC(=O)NC7=O)cc6)CC4)CCO5)cc3)nc2n1-c1ccc2c(n1)[C@@](O)(CC)CC2
• InChI: InChI=1S/C48H56N10O5/c1-3-23-57-45(61)39-30-49-46(53-43(39)58(57)40-15-7-33-17-20-48(62,4-2)42(33)51-40)50-34-8-12-36(13-9-34)55-26-21-47(22-27-55)31-56(28-29-63-47)37-18-24-54(25-19-37)35-10-5-32(6-11-35)38-14-16-41(59)52-44(38)60/h3,5-13,15,30,37-38,62H,1,4,14,16-29,31H2,2H3,(H,49,50,53)(H,52,59,60)/t38?,48-/m1/s1
• InChIKey: VEKYPHAMWKXWCK-DTVLBWNOSA-N
• XLogP: 5.31
• TPSA: 162.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	853.04
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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-[4-[9-[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]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]piperidin-1-yl]phenyl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[4-[9-[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]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]piperidin-1-yl]phenyl]piperidine-2,6-dione (CID 177318560) is 3-[4-[4-[9-[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]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]piperidin-1-yl]phenyl]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[4-[9-[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]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]piperidin-1-yl]phenyl]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[4-[9-[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]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]piperidin-1-yl]phenyl]piperidine-2,6-dione is C=CCn1c(=O)c2cnc(Nc3ccc(N4CCC5(CC4)CN(C4CCN(c6ccc(C7CCC(=O)NC7=O)cc6)CC4)CCO5)cc3)nc2n1-c1ccc2c(n1)[C@@](O)(CC)CC2.

What is the InChIKey of 3-[4-[4-[9-[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]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]piperidin-1-yl]phenyl]piperidine-2,6-dione?

The InChIKey is VEKYPHAMWKXWCK-DTVLBWNOSA-N. The full InChI is InChI=1S/C48H56N10O5/c1-3-23-57-45(61)39-30-49-46(53-43(39)58(57)40-15-7-33-17-20-48(62,4-2)42(33)51-40)50-34-8-12-36(13-9-34)55-26-21-47(22-27-55)31-56(28-29-63-47)37-18-24-54(25-19-37)35-10-5-32(6-11-35)38-14-16-41(59)52-44(38)60/h3,5-13,15,30,37-38,62H,1,4,14,16-29,31H2,2H3,(H,49,50,53)(H,52,59,60)/t38?,48-/m1/s1.

What are the key properties of 3-[4-[4-[9-[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]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]piperidin-1-yl]phenyl]piperidine-2,6-dione?

3-[4-[4-[9-[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]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]piperidin-1-yl]phenyl]piperidine-2,6-dione has a molecular weight of 853.04 g/mol, XLogP of 5.31, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[9-[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]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]piperidin-1-yl]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 177318560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).