1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-[[(3R)-3-[4-(4-oxopiperidin-1-yl)piperidin-1-yl]-1-bicyclo[2.1.1]hexanyl]amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

C34H44N8O3 — CID 170006330

About 1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-[[(3R)-3-[4-(4-oxopiperidin-1-yl)piperidin-1-yl]-1-bicyclo[2.1.1]hexanyl]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-[[(3R)-3-[4-(4-oxopiperidin-1-yl)piperidin-1-yl]-1-bicyclo[2.1.1]hexanyl]amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 170006330) has the molecular formula C34H44N8O3 and a molecular weight of 612.78 g/mol. Its IUPAC name is 1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-[[(3R)-3-[4-(4-oxopiperidin-1-yl)piperidin-1-yl]-1-bicyclo[2.1.1]hexanyl]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-[[(3R)-3-[4-(4-oxopiperidin-1-yl)piperidin-1-yl]-1-bicyclo[2.1.1]hexanyl]amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 170006330
• Molecular Formula: C34H44N8O3
• Molecular Weight: 612.78 g/mol
• Exact Mass: 612.35
• IUPAC Name: 1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-[[(3R)-3-[4-(4-oxopiperidin-1-yl)piperidin-1-yl]-1-bicyclo[2.1.1]hexanyl]amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• SMILES: C=CCn1c(=O)c2cnc(NC34CC(C3)[C@H](N3CCC(N5CCC(=O)CC5)CC3)C4)nc2n1-c1ccc2c(n1)[C@@](O)(CC)CC2
• InChI: InChI=1S/C34H44N8O3/c1-3-13-41-31(44)26-21-35-32(37-30(26)42(41)28-6-5-22-7-12-34(45,4-2)29(22)36-28)38-33-18-23(19-33)27(20-33)40-14-8-24(9-15-40)39-16-10-25(43)11-17-39/h3,5-6,21,23-24,27,45H,1,4,7-20H2,2H3,(H,35,37,38)/t23?,27-,33?,34-/m1/s1
• InChIKey: JBZHPTACOBCWPX-WLTMYULPSA-N
• XLogP: 3.17
• TPSA: 121.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.78
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-[[(3R)-3-[4-(4-oxopiperidin-1-yl)piperidin-1-yl]-1-bicyclo[2.1.1]hexanyl]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-[[(3R)-3-[4-(4-oxopiperidin-1-yl)piperidin-1-yl]-1-bicyclo[2.1.1]hexanyl]amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 170006330) is 1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-[[(3R)-3-[4-(4-oxopiperidin-1-yl)piperidin-1-yl]-1-bicyclo[2.1.1]hexanyl]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-[[(3R)-3-[4-(4-oxopiperidin-1-yl)piperidin-1-yl]-1-bicyclo[2.1.1]hexanyl]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-[[(3R)-3-[4-(4-oxopiperidin-1-yl)piperidin-1-yl]-1-bicyclo[2.1.1]hexanyl]amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(NC34CC(C3)[C@H](N3CCC(N5CCC(=O)CC5)CC3)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-[[(3R)-3-[4-(4-oxopiperidin-1-yl)piperidin-1-yl]-1-bicyclo[2.1.1]hexanyl]amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is JBZHPTACOBCWPX-WLTMYULPSA-N. The full InChI is InChI=1S/C34H44N8O3/c1-3-13-41-31(44)26-21-35-32(37-30(26)42(41)28-6-5-22-7-12-34(45,4-2)29(22)36-28)38-33-18-23(19-33)27(20-33)40-14-8-24(9-15-40)39-16-10-25(43)11-17-39/h3,5-6,21,23-24,27,45H,1,4,7-20H2,2H3,(H,35,37,38)/t23?,27-,33?,34-/m1/s1.

What are the key properties of 1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-[[(3R)-3-[4-(4-oxopiperidin-1-yl)piperidin-1-yl]-1-bicyclo[2.1.1]hexanyl]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-[[(3R)-3-[4-(4-oxopiperidin-1-yl)piperidin-1-yl]-1-bicyclo[2.1.1]hexanyl]amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 612.78 g/mol, XLogP of 3.17, 8 rotatable bonds, 2 hydrogen bond donors, and 11 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-[[(3R)-3-[4-(4-oxopiperidin-1-yl)piperidin-1-yl]-1-bicyclo[2.1.1]hexanyl]amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 170006330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).