1-(8-deuterio-8-hydroxyspiro[5,6-dihydroquinoline-7,1'-cyclopropane]-2-yl)-6-[4-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

C31H34N8O2 — CID 177283789

About 1-(8-deuterio-8-hydroxyspiro[5,6-dihydroquinoline-7,1'-cyclopropane]-2-yl)-6-[4-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

1-(8-deuterio-8-hydroxyspiro[5,6-dihydroquinoline-7,1'-cyclopropane]-2-yl)-6-[4-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 177283789) has the molecular formula C31H34N8O2 and a molecular weight of 551.67 g/mol. Its IUPAC name is 1-(8-deuterio-8-hydroxyspiro[5,6-dihydroquinoline-7,1'-cyclopropane]-2-yl)-6-[4-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 1-(8-deuterio-8-hydroxyspiro[5,6-dihydroquinoline-7,1'-cyclopropane]-2-yl)-6-[4-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 177283789
• Molecular Formula: C31H34N8O2
• Molecular Weight: 551.67 g/mol
• Exact Mass: 551.29
• IUPAC Name: 1-(8-deuterio-8-hydroxyspiro[5,6-dihydroquinoline-7,1'-cyclopropane]-2-yl)-6-[4-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• SMILES: [2H]C1(O)c2nc(-n3c4nc(Nc5ccc(N6CC7CC(C6)N7C)cc5)ncc4c(=O)n3CC=C)ccc2CCC12CC2
• InChI: InChI=1S/C31H34N8O2/c1-3-14-38-29(41)24-16-32-30(33-20-5-7-21(8-6-20)37-17-22-15-23(18-37)36(22)2)35-28(24)39(38)25-9-4-19-10-11-31(12-13-31)27(40)26(19)34-25/h3-9,16,22-23,27,40H,1,10-15,17-18H2,2H3,(H,32,33,35)/i27D
• InChIKey: CRZHVIIATQCKSE-BPVCDHNKSA-N
• XLogP: 3.56
• TPSA: 104.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.67
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(8-deuterio-8-hydroxyspiro[5,6-dihydroquinoline-7,1'-cyclopropane]-2-yl)-6-[4-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 1-(8-deuterio-8-hydroxyspiro[5,6-dihydroquinoline-7,1'-cyclopropane]-2-yl)-6-[4-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 177283789) is 1-(8-deuterio-8-hydroxyspiro[5,6-dihydroquinoline-7,1'-cyclopropane]-2-yl)-6-[4-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 1-(8-deuterio-8-hydroxyspiro[5,6-dihydroquinoline-7,1'-cyclopropane]-2-yl)-6-[4-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 1-(8-deuterio-8-hydroxyspiro[5,6-dihydroquinoline-7,1'-cyclopropane]-2-yl)-6-[4-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is [2H]C1(O)c2nc(-n3c4nc(Nc5ccc(N6CC7CC(C6)N7C)cc5)ncc4c(=O)n3CC=C)ccc2CCC12CC2.

What is the InChIKey of 1-(8-deuterio-8-hydroxyspiro[5,6-dihydroquinoline-7,1'-cyclopropane]-2-yl)-6-[4-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is CRZHVIIATQCKSE-BPVCDHNKSA-N. The full InChI is InChI=1S/C31H34N8O2/c1-3-14-38-29(41)24-16-32-30(33-20-5-7-21(8-6-20)37-17-22-15-23(18-37)36(22)2)35-28(24)39(38)25-9-4-19-10-11-31(12-13-31)27(40)26(19)34-25/h3-9,16,22-23,27,40H,1,10-15,17-18H2,2H3,(H,32,33,35)/i27D.

What are the key properties of 1-(8-deuterio-8-hydroxyspiro[5,6-dihydroquinoline-7,1'-cyclopropane]-2-yl)-6-[4-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

1-(8-deuterio-8-hydroxyspiro[5,6-dihydroquinoline-7,1'-cyclopropane]-2-yl)-6-[4-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 551.67 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(8-deuterio-8-hydroxyspiro[5,6-dihydroquinoline-7,1'-cyclopropane]-2-yl)-6-[4-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 177283789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).