3-[6-[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]piperidin-1-yl]cyclohexyl]pyrrolo[3,2-e][1,2]benzoxazol-1-yl]piperidine-2,6-dione

C53H60N12O5 — CID 170004170

About 3-[6-[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]piperidin-1-yl]cyclohexyl]pyrrolo[3,2-e][1,2]benzoxazol-1-yl]piperidine-2,6-dione

3-[6-[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]piperidin-1-yl]cyclohexyl]pyrrolo[3,2-e][1,2]benzoxazol-1-yl]piperidine-2,6-dione (PubChem CID 170004170) has the molecular formula C53H60N12O5 and a molecular weight of 945.14 g/mol. Its IUPAC name is 3-[6-[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]piperidin-1-yl]cyclohexyl]pyrrolo[3,2-e][1,2]benzoxazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[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]piperidin-1-yl]cyclohexyl]pyrrolo[3,2-e][1,2]benzoxazol-1-yl]piperidine-2,6-dione
• PubChem CID: 170004170
• Molecular Formula: C53H60N12O5
• Molecular Weight: 945.14 g/mol
• Exact Mass: 944.48
• IUPAC Name: 3-[6-[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]piperidin-1-yl]cyclohexyl]pyrrolo[3,2-e][1,2]benzoxazol-1-yl]piperidine-2,6-dione
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C5CCN(C6CCC(n7ccc8c9c(C%10CCC(=O)NC%10=O)noc9ccc87)CC6)CC5)CC4)cc3)nc2n1-c1ccc2c(n1)[C@@](O)(CC)CC2
• InChI: InChI=1S/C53H60N12O5/c1-3-24-64-51(68)41-32-54-52(58-49(41)65(64)44-17-5-33-19-23-53(69,4-2)48(33)56-44)55-34-6-8-35(9-7-34)61-28-30-62(31-29-61)37-20-25-60(26-21-37)36-10-12-38(13-11-36)63-27-22-39-42(63)15-16-43-46(39)47(59-70-43)40-14-18-45(66)57-50(40)67/h3,5-9,15-17,22,27,32,36-38,40,69H,1,4,10-14,18-21,23-26,28-31H2,2H3,(H,54,55,58)(H,57,66,67)/t36?,38?,40?,53-/m1/s1
• InChIKey: UIOQCDQVNYPFFA-IXBVSWENSA-N
• XLogP: 6.84
• TPSA: 184.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	945.14
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', '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-[6-[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]piperidin-1-yl]cyclohexyl]pyrrolo[3,2-e][1,2]benzoxazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[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]piperidin-1-yl]cyclohexyl]pyrrolo[3,2-e][1,2]benzoxazol-1-yl]piperidine-2,6-dione (CID 170004170) is 3-[6-[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]piperidin-1-yl]cyclohexyl]pyrrolo[3,2-e][1,2]benzoxazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[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]piperidin-1-yl]cyclohexyl]pyrrolo[3,2-e][1,2]benzoxazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[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]piperidin-1-yl]cyclohexyl]pyrrolo[3,2-e][1,2]benzoxazol-1-yl]piperidine-2,6-dione is C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C5CCN(C6CCC(n7ccc8c9c(C%10CCC(=O)NC%10=O)noc9ccc87)CC6)CC5)CC4)cc3)nc2n1-c1ccc2c(n1)[C@@](O)(CC)CC2.

What is the InChIKey of 3-[6-[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]piperidin-1-yl]cyclohexyl]pyrrolo[3,2-e][1,2]benzoxazol-1-yl]piperidine-2,6-dione?

The InChIKey is UIOQCDQVNYPFFA-IXBVSWENSA-N. The full InChI is InChI=1S/C53H60N12O5/c1-3-24-64-51(68)41-32-54-52(58-49(41)65(64)44-17-5-33-19-23-53(69,4-2)48(33)56-44)55-34-6-8-35(9-7-34)61-28-30-62(31-29-61)37-20-25-60(26-21-37)36-10-12-38(13-11-36)63-27-22-39-42(63)15-16-43-46(39)47(59-70-43)40-14-18-45(66)57-50(40)67/h3,5-9,15-17,22,27,32,36-38,40,69H,1,4,10-14,18-21,23-26,28-31H2,2H3,(H,54,55,58)(H,57,66,67)/t36?,38?,40?,53-/m1/s1.

What are the key properties of 3-[6-[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]piperidin-1-yl]cyclohexyl]pyrrolo[3,2-e][1,2]benzoxazol-1-yl]piperidine-2,6-dione?

3-[6-[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]piperidin-1-yl]cyclohexyl]pyrrolo[3,2-e][1,2]benzoxazol-1-yl]piperidine-2,6-dione has a molecular weight of 945.14 g/mol, XLogP of 6.84, 11 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[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]piperidin-1-yl]cyclohexyl]pyrrolo[3,2-e][1,2]benzoxazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 170004170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).