5-[3-[3-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidin-1-yl]propoxy]propylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C41H43N9O7 — CID 176904063

About 5-[3-[3-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidin-1-yl]propoxy]propylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[3-[3-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidin-1-yl]propoxy]propylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 176904063) has the molecular formula C41H43N9O7 and a molecular weight of 773.85 g/mol. Its IUPAC name is 5-[3-[3-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidin-1-yl]propoxy]propylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[3-[3-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidin-1-yl]propoxy]propylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 176904063
• Molecular Formula: C41H43N9O7
• Molecular Weight: 773.85 g/mol
• Exact Mass: 773.33
• IUPAC Name: 5-[3-[3-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidin-1-yl]propoxy]propylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: Nc1ncnc2c1n(-c1ccc(Oc3ccccc3)cc1)c(=O)n2C1CCN(CCCOCCCNc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
• InChI: InChI=1S/C41H43N9O7/c42-36-35-37(45-25-44-36)49(41(55)48(35)27-9-11-30(12-10-27)57-29-6-2-1-3-7-29)28-16-20-47(21-17-28)19-5-23-56-22-4-18-43-26-8-13-31-32(24-26)40(54)50(39(31)53)33-14-15-34(51)46-38(33)52/h1-3,6-13,24-25,28,33,43H,4-5,14-23H2,(H2,42,44,45)(H,46,51,52)
• InChIKey: BRCBBDYILBBXQD-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 196.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.85
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-[3-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidin-1-yl]propoxy]propylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[3-[3-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidin-1-yl]propoxy]propylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 176904063) is 5-[3-[3-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidin-1-yl]propoxy]propylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 5-[3-[3-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidin-1-yl]propoxy]propylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 5-[3-[3-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidin-1-yl]propoxy]propylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is Nc1ncnc2c1n(-c1ccc(Oc3ccccc3)cc1)c(=O)n2C1CCN(CCCOCCCNc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1.

What is the InChIKey of 5-[3-[3-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidin-1-yl]propoxy]propylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is BRCBBDYILBBXQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H43N9O7/c42-36-35-37(45-25-44-36)49(41(55)48(35)27-9-11-30(12-10-27)57-29-6-2-1-3-7-29)28-16-20-47(21-17-28)19-5-23-56-22-4-18-43-26-8-13-31-32(24-26)40(54)50(39(31)53)33-14-15-34(51)46-38(33)52/h1-3,6-13,24-25,28,33,43H,4-5,14-23H2,(H2,42,44,45)(H,46,51,52).

What are the key properties of 5-[3-[3-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidin-1-yl]propoxy]propylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

5-[3-[3-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidin-1-yl]propoxy]propylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 773.85 g/mol, XLogP of 3.90, 14 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[3-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidin-1-yl]propoxy]propylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 176904063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).