1-(7-hydroxyspiro[5,7-dihydrocyclopenta[b]pyridine-6,1'-cyclopropane]-2-yl)-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

C34H40N8O2 — CID 177283984

About 1-(7-hydroxyspiro[5,7-dihydrocyclopenta[b]pyridine-6,1'-cyclopropane]-2-yl)-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

1-(7-hydroxyspiro[5,7-dihydrocyclopenta[b]pyridine-6,1'-cyclopropane]-2-yl)-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 177283984) has the molecular formula C34H40N8O2 and a molecular weight of 592.75 g/mol. Its IUPAC name is 1-(7-hydroxyspiro[5,7-dihydrocyclopenta[b]pyridine-6,1'-cyclopropane]-2-yl)-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 1-(7-hydroxyspiro[5,7-dihydrocyclopenta[b]pyridine-6,1'-cyclopropane]-2-yl)-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 177283984
• Molecular Formula: C34H40N8O2
• Molecular Weight: 592.75 g/mol
• Exact Mass: 592.33
• IUPAC Name: 1-(7-hydroxyspiro[5,7-dihydrocyclopenta[b]pyridine-6,1'-cyclopropane]-2-yl)-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc(N4CCC5(CCN(C)CC5)CC4)cc3)nc2n1-c1ccc2c(n1)C(O)C1(CC1)C2
• InChI: InChI=1S/C34H40N8O2/c1-3-16-41-31(44)26-22-35-32(38-30(26)42(41)27-9-4-23-21-34(10-11-34)29(43)28(23)37-27)36-24-5-7-25(8-6-24)40-19-14-33(15-20-40)12-17-39(2)18-13-33/h3-9,22,29,43H,1,10-21H2,2H3,(H,35,36,38)
• InChIKey: MGJDDOLKJSRPRI-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 104.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.75
LogP ≤ 5	4.59
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-(7-hydroxyspiro[5,7-dihydrocyclopenta[b]pyridine-6,1'-cyclopropane]-2-yl)-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 1-(7-hydroxyspiro[5,7-dihydrocyclopenta[b]pyridine-6,1'-cyclopropane]-2-yl)-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 177283984) is 1-(7-hydroxyspiro[5,7-dihydrocyclopenta[b]pyridine-6,1'-cyclopropane]-2-yl)-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 1-(7-hydroxyspiro[5,7-dihydrocyclopenta[b]pyridine-6,1'-cyclopropane]-2-yl)-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 1-(7-hydroxyspiro[5,7-dihydrocyclopenta[b]pyridine-6,1'-cyclopropane]-2-yl)-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3ccc(N4CCC5(CCN(C)CC5)CC4)cc3)nc2n1-c1ccc2c(n1)C(O)C1(CC1)C2.

What is the InChIKey of 1-(7-hydroxyspiro[5,7-dihydrocyclopenta[b]pyridine-6,1'-cyclopropane]-2-yl)-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is MGJDDOLKJSRPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N8O2/c1-3-16-41-31(44)26-22-35-32(38-30(26)42(41)27-9-4-23-21-34(10-11-34)29(43)28(23)37-27)36-24-5-7-25(8-6-24)40-19-14-33(15-20-40)12-17-39(2)18-13-33/h3-9,22,29,43H,1,10-21H2,2H3,(H,35,36,38).

What are the key properties of 1-(7-hydroxyspiro[5,7-dihydrocyclopenta[b]pyridine-6,1'-cyclopropane]-2-yl)-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

1-(7-hydroxyspiro[5,7-dihydrocyclopenta[b]pyridine-6,1'-cyclopropane]-2-yl)-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 592.75 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(7-hydroxyspiro[5,7-dihydrocyclopenta[b]pyridine-6,1'-cyclopropane]-2-yl)-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 177283984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).