1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-[(2-piperidin-4-yl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

C32H38N8O2 — CID 170004533

About 1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-[(2-piperidin-4-yl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-[(2-piperidin-4-yl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 170004533) has the molecular formula C32H38N8O2 and a molecular weight of 566.71 g/mol. Its IUPAC name is 1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-[(2-piperidin-4-yl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-[(2-piperidin-4-yl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 170004533
• Molecular Formula: C32H38N8O2
• Molecular Weight: 566.71 g/mol
• Exact Mass: 566.31
• IUPAC Name: 1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-[(2-piperidin-4-yl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc4c(c3)CCN(C3CCNCC3)C4)nc2n1-c1ccc2c(n1)[C@@](O)(CC)CC2
• InChI: InChI=1S/C32H38N8O2/c1-3-16-39-30(41)26-19-34-31(37-29(26)40(39)27-8-6-21-9-13-32(42,4-2)28(21)36-27)35-24-7-5-23-20-38(17-12-22(23)18-24)25-10-14-33-15-11-25/h3,5-8,18-19,25,33,42H,1,4,9-17,20H2,2H3,(H,34,35,37)/t32-/m1/s1
• InChIKey: YTBSZAKHNFZGOQ-JGCGQSQUSA-N
• XLogP: 3.56
• TPSA: 113.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.71
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-[(2-piperidin-4-yl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-[(2-piperidin-4-yl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 170004533) is 1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-[(2-piperidin-4-yl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-[(2-piperidin-4-yl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-[(2-piperidin-4-yl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3ccc4c(c3)CCN(C3CCNCC3)C4)nc2n1-c1ccc2c(n1)[C@@](O)(CC)CC2.

What is the InChIKey of 1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-[(2-piperidin-4-yl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is YTBSZAKHNFZGOQ-JGCGQSQUSA-N. The full InChI is InChI=1S/C32H38N8O2/c1-3-16-39-30(41)26-19-34-31(37-29(26)40(39)27-8-6-21-9-13-32(42,4-2)28(21)36-27)35-24-7-5-23-20-38(17-12-22(23)18-24)25-10-14-33-15-11-25/h3,5-8,18-19,25,33,42H,1,4,9-17,20H2,2H3,(H,34,35,37)/t32-/m1/s1.

What are the key properties of 1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-[(2-piperidin-4-yl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-[(2-piperidin-4-yl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 566.71 g/mol, XLogP of 3.56, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-[(2-piperidin-4-yl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 170004533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).