1-[4-(3-azaspiro[5.5]undecan-3-yl)phenyl]-5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one

C31H40N6O3 — CID 121436316

About 1-[4-(3-azaspiro[5.5]undecan-3-yl)phenyl]-5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one

1-[4-(3-azaspiro[5.5]undecan-3-yl)phenyl]-5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 121436316) has the molecular formula C31H40N6O3 and a molecular weight of 544.70 g/mol. Its IUPAC name is 1-[4-(3-azaspiro[5.5]undecan-3-yl)phenyl]-5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 1-[4-(3-azaspiro[5.5]undecan-3-yl)phenyl]-5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
• PubChem CID: 121436316
• Molecular Formula: C31H40N6O3
• Molecular Weight: 544.70 g/mol
• Exact Mass: 544.32
• IUPAC Name: 1-[4-(3-azaspiro[5.5]undecan-3-yl)phenyl]-5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
• SMILES: O=C(C1CC1)N1CCC(O)(Cn2cnc3c(cnn3-c3ccc(N4CCC5(CCCCC5)CC4)cc3)c2=O)CC1
• InChI: InChI=1S/C31H40N6O3/c38-28(23-4-5-23)35-18-14-31(40,15-19-35)21-36-22-32-27-26(29(36)39)20-33-37(27)25-8-6-24(7-9-25)34-16-12-30(13-17-34)10-2-1-3-11-30/h6-9,20,22-23,40H,1-5,10-19,21H2
• InChIKey: OAKUWDHSJIFLGX-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 96.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.70
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-azaspiro[5.5]undecan-3-yl)phenyl]-5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one?

The IUPAC name of 1-[4-(3-azaspiro[5.5]undecan-3-yl)phenyl]-5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one (CID 121436316) is 1-[4-(3-azaspiro[5.5]undecan-3-yl)phenyl]-5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one.

What is the SMILES notation for 1-[4-(3-azaspiro[5.5]undecan-3-yl)phenyl]-5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one?

The canonical SMILES for 1-[4-(3-azaspiro[5.5]undecan-3-yl)phenyl]-5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one is O=C(C1CC1)N1CCC(O)(Cn2cnc3c(cnn3-c3ccc(N4CCC5(CCCCC5)CC4)cc3)c2=O)CC1.

What is the InChIKey of 1-[4-(3-azaspiro[5.5]undecan-3-yl)phenyl]-5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one?

The InChIKey is OAKUWDHSJIFLGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N6O3/c38-28(23-4-5-23)35-18-14-31(40,15-19-35)21-36-22-32-27-26(29(36)39)20-33-37(27)25-8-6-24(7-9-25)34-16-12-30(13-17-34)10-2-1-3-11-30/h6-9,20,22-23,40H,1-5,10-19,21H2.

What are the key properties of 1-[4-(3-azaspiro[5.5]undecan-3-yl)phenyl]-5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one?

1-[4-(3-azaspiro[5.5]undecan-3-yl)phenyl]-5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 544.70 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(3-azaspiro[5.5]undecan-3-yl)phenyl]-5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 121436316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).