3-[7-[4-[6-[[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]-3,4-dihydro-1H-isoquinolin-2-yl]cyclohexyl]-2,3,6,8-tetrahydropyrrolo[3,4-g][1,2]benzoxazol-3-yl]piperidine-2,6-dione

C47H52N10O5 — CID 170004230

About 3-[7-[4-[6-[[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]-3,4-dihydro-1H-isoquinolin-2-yl]cyclohexyl]-2,3,6,8-tetrahydropyrrolo[3,4-g][1,2]benzoxazol-3-yl]piperidine-2,6-dione

3-[7-[4-[6-[[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]-3,4-dihydro-1H-isoquinolin-2-yl]cyclohexyl]-2,3,6,8-tetrahydropyrrolo[3,4-g][1,2]benzoxazol-3-yl]piperidine-2,6-dione (PubChem CID 170004230) has the molecular formula C47H52N10O5 and a molecular weight of 837.00 g/mol. Its IUPAC name is 3-[7-[4-[6-[[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]-3,4-dihydro-1H-isoquinolin-2-yl]cyclohexyl]-2,3,6,8-tetrahydropyrrolo[3,4-g][1,2]benzoxazol-3-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[4-[6-[[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]-3,4-dihydro-1H-isoquinolin-2-yl]cyclohexyl]-2,3,6,8-tetrahydropyrrolo[3,4-g][1,2]benzoxazol-3-yl]piperidine-2,6-dione
• PubChem CID: 170004230
• Molecular Formula: C47H52N10O5
• Molecular Weight: 837.00 g/mol
• Exact Mass: 836.41
• IUPAC Name: 3-[7-[4-[6-[[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]-3,4-dihydro-1H-isoquinolin-2-yl]cyclohexyl]-2,3,6,8-tetrahydropyrrolo[3,4-g][1,2]benzoxazol-3-yl]piperidine-2,6-dione
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc4c(c3)CCN(C3CCC(N5Cc6ccc7c(c6C5)ONC7C5CCC(=O)NC5=O)CC3)C4)nc2n1-c1ccc2c(n1)[C@@](O)(CC)CC2
• InChI: InChI=1S/C47H52N10O5/c1-3-20-56-45(60)36-23-48-46(52-43(36)57(56)38-15-7-27-17-19-47(61,4-2)42(27)50-38)49-31-8-5-29-24-54(21-18-28(29)22-31)32-9-11-33(12-10-32)55-25-30-6-13-34-40(53-62-41(34)37(30)26-55)35-14-16-39(58)51-44(35)59/h3,5-8,13,15,22-23,32-33,35,40,53,61H,1,4,9-12,14,16-21,24-26H2,2H3,(H,48,49,52)(H,51,58,59)/t32?,33?,35?,40?,47-/m1/s1
• InChIKey: QAKINJIWECAXKG-LJMCBJJYSA-N
• XLogP: 5.13
• TPSA: 171.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	837.00
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[7-[4-[6-[[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]-3,4-dihydro-1H-isoquinolin-2-yl]cyclohexyl]-2,3,6,8-tetrahydropyrrolo[3,4-g][1,2]benzoxazol-3-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[4-[6-[[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]-3,4-dihydro-1H-isoquinolin-2-yl]cyclohexyl]-2,3,6,8-tetrahydropyrrolo[3,4-g][1,2]benzoxazol-3-yl]piperidine-2,6-dione (CID 170004230) is 3-[7-[4-[6-[[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]-3,4-dihydro-1H-isoquinolin-2-yl]cyclohexyl]-2,3,6,8-tetrahydropyrrolo[3,4-g][1,2]benzoxazol-3-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[4-[6-[[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]-3,4-dihydro-1H-isoquinolin-2-yl]cyclohexyl]-2,3,6,8-tetrahydropyrrolo[3,4-g][1,2]benzoxazol-3-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[4-[6-[[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]-3,4-dihydro-1H-isoquinolin-2-yl]cyclohexyl]-2,3,6,8-tetrahydropyrrolo[3,4-g][1,2]benzoxazol-3-yl]piperidine-2,6-dione is C=CCn1c(=O)c2cnc(Nc3ccc4c(c3)CCN(C3CCC(N5Cc6ccc7c(c6C5)ONC7C5CCC(=O)NC5=O)CC3)C4)nc2n1-c1ccc2c(n1)[C@@](O)(CC)CC2.

What is the InChIKey of 3-[7-[4-[6-[[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]-3,4-dihydro-1H-isoquinolin-2-yl]cyclohexyl]-2,3,6,8-tetrahydropyrrolo[3,4-g][1,2]benzoxazol-3-yl]piperidine-2,6-dione?

The InChIKey is QAKINJIWECAXKG-LJMCBJJYSA-N. The full InChI is InChI=1S/C47H52N10O5/c1-3-20-56-45(60)36-23-48-46(52-43(36)57(56)38-15-7-27-17-19-47(61,4-2)42(27)50-38)49-31-8-5-29-24-54(21-18-28(29)22-31)32-9-11-33(12-10-32)55-25-30-6-13-34-40(53-62-41(34)37(30)26-55)35-14-16-39(58)51-44(35)59/h3,5-8,13,15,22-23,32-33,35,40,53,61H,1,4,9-12,14,16-21,24-26H2,2H3,(H,48,49,52)(H,51,58,59)/t32?,33?,35?,40?,47-/m1/s1.

What are the key properties of 3-[7-[4-[6-[[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]-3,4-dihydro-1H-isoquinolin-2-yl]cyclohexyl]-2,3,6,8-tetrahydropyrrolo[3,4-g][1,2]benzoxazol-3-yl]piperidine-2,6-dione?

3-[7-[4-[6-[[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]-3,4-dihydro-1H-isoquinolin-2-yl]cyclohexyl]-2,3,6,8-tetrahydropyrrolo[3,4-g][1,2]benzoxazol-3-yl]piperidine-2,6-dione has a molecular weight of 837.00 g/mol, XLogP of 5.13, 9 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[4-[6-[[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]-3,4-dihydro-1H-isoquinolin-2-yl]cyclohexyl]-2,3,6,8-tetrahydropyrrolo[3,4-g][1,2]benzoxazol-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 170004230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).