1-[(8R)-8-hydroxy-8-methyl-6,7-dihydro-5H-quinolin-2-yl]-6-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

C30H34N8O2 — CID 170044147

About 1-[(8R)-8-hydroxy-8-methyl-6,7-dihydro-5H-quinolin-2-yl]-6-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

1-[(8R)-8-hydroxy-8-methyl-6,7-dihydro-5H-quinolin-2-yl]-6-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 170044147) has the molecular formula C30H34N8O2 and a molecular weight of 538.66 g/mol. Its IUPAC name is 1-[(8R)-8-hydroxy-8-methyl-6,7-dihydro-5H-quinolin-2-yl]-6-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 1-[(8R)-8-hydroxy-8-methyl-6,7-dihydro-5H-quinolin-2-yl]-6-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 170044147
• Molecular Formula: C30H34N8O2
• Molecular Weight: 538.66 g/mol
• Exact Mass: 538.28
• IUPAC Name: 1-[(8R)-8-hydroxy-8-methyl-6,7-dihydro-5H-quinolin-2-yl]-6-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc(N4C[C@@H]5C[C@H]4CN5C)cc3)nc2n1-c1ccc2c(n1)[C@](C)(O)CCC2
• InChI: InChI=1S/C30H34N8O2/c1-4-14-37-28(39)24-16-31-29(32-20-8-10-21(11-9-20)36-18-22-15-23(36)17-35(22)3)34-27(24)38(37)25-12-7-19-6-5-13-30(2,40)26(19)33-25/h4,7-12,16,22-23,40H,1,5-6,13-15,17-18H2,2-3H3,(H,31,32,34)/t22-,23-,30+/m0/s1
• InChIKey: BEJIKIHLPOKNNA-ZTNZZFSWSA-N
• XLogP: 3.34
• TPSA: 104.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.66
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
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-[(8R)-8-hydroxy-8-methyl-6,7-dihydro-5H-quinolin-2-yl]-6-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 1-[(8R)-8-hydroxy-8-methyl-6,7-dihydro-5H-quinolin-2-yl]-6-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 170044147) is 1-[(8R)-8-hydroxy-8-methyl-6,7-dihydro-5H-quinolin-2-yl]-6-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 1-[(8R)-8-hydroxy-8-methyl-6,7-dihydro-5H-quinolin-2-yl]-6-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 1-[(8R)-8-hydroxy-8-methyl-6,7-dihydro-5H-quinolin-2-yl]-6-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3ccc(N4C[C@@H]5C[C@H]4CN5C)cc3)nc2n1-c1ccc2c(n1)[C@](C)(O)CCC2.

What is the InChIKey of 1-[(8R)-8-hydroxy-8-methyl-6,7-dihydro-5H-quinolin-2-yl]-6-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is BEJIKIHLPOKNNA-ZTNZZFSWSA-N. The full InChI is InChI=1S/C30H34N8O2/c1-4-14-37-28(39)24-16-31-29(32-20-8-10-21(11-9-20)36-18-22-15-23(36)17-35(22)3)34-27(24)38(37)25-12-7-19-6-5-13-30(2,40)26(19)33-25/h4,7-12,16,22-23,40H,1,5-6,13-15,17-18H2,2-3H3,(H,31,32,34)/t22-,23-,30+/m0/s1.

What are the key properties of 1-[(8R)-8-hydroxy-8-methyl-6,7-dihydro-5H-quinolin-2-yl]-6-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

1-[(8R)-8-hydroxy-8-methyl-6,7-dihydro-5H-quinolin-2-yl]-6-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 538.66 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(8R)-8-hydroxy-8-methyl-6,7-dihydro-5H-quinolin-2-yl]-6-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 170044147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).