4-[4-[4-[4-[5-chloro-4-(1-oxo-2,8-diazaspiro[4.5]decan-8-yl)-3-pyridinyl]phenyl]pyrazol-1-yl]butylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C39H39ClN8O5 — CID 138542919

About 4-[4-[4-[4-[5-chloro-4-(1-oxo-2,8-diazaspiro[4.5]decan-8-yl)-3-pyridinyl]phenyl]pyrazol-1-yl]butylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[4-[4-[4-[5-chloro-4-(1-oxo-2,8-diazaspiro[4.5]decan-8-yl)-3-pyridinyl]phenyl]pyrazol-1-yl]butylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 138542919) has the molecular formula C39H39ClN8O5 and a molecular weight of 735.24 g/mol. Its IUPAC name is 4-[4-[4-[4-[5-chloro-4-(1-oxo-2,8-diazaspiro[4.5]decan-8-yl)-3-pyridinyl]phenyl]pyrazol-1-yl]butylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[4-[4-[4-[5-chloro-4-(1-oxo-2,8-diazaspiro[4.5]decan-8-yl)-3-pyridinyl]phenyl]pyrazol-1-yl]butylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 138542919
• Molecular Formula: C39H39ClN8O5
• Molecular Weight: 735.24 g/mol
• Exact Mass: 734.27
• IUPAC Name: 4-[4-[4-[4-[5-chloro-4-(1-oxo-2,8-diazaspiro[4.5]decan-8-yl)-3-pyridinyl]phenyl]pyrazol-1-yl]butylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3cccc(NCCCCn4cc(-c5ccc(-c6cncc(Cl)c6N6CCC7(CCNC7=O)CC6)cc5)cn4)c3C2=O)C(=O)N1
• InChI: InChI=1S/C39H39ClN8O5/c40-29-22-41-21-28(34(29)46-18-13-39(14-19-46)12-16-43-38(39)53)25-8-6-24(7-9-25)26-20-44-47(23-26)17-2-1-15-42-30-5-3-4-27-33(30)37(52)48(36(27)51)31-10-11-32(49)45-35(31)50/h3-9,20-23,31,42H,1-2,10-19H2,(H,43,53)(H,45,49,50)
• InChIKey: YSXDVUXVDABBBG-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 158.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	735.24
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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 4-[4-[4-[4-[5-chloro-4-(1-oxo-2,8-diazaspiro[4.5]decan-8-yl)-3-pyridinyl]phenyl]pyrazol-1-yl]butylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 4-[4-[4-[4-[5-chloro-4-(1-oxo-2,8-diazaspiro[4.5]decan-8-yl)-3-pyridinyl]phenyl]pyrazol-1-yl]butylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 138542919) is 4-[4-[4-[4-[5-chloro-4-(1-oxo-2,8-diazaspiro[4.5]decan-8-yl)-3-pyridinyl]phenyl]pyrazol-1-yl]butylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 4-[4-[4-[4-[5-chloro-4-(1-oxo-2,8-diazaspiro[4.5]decan-8-yl)-3-pyridinyl]phenyl]pyrazol-1-yl]butylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 4-[4-[4-[4-[5-chloro-4-(1-oxo-2,8-diazaspiro[4.5]decan-8-yl)-3-pyridinyl]phenyl]pyrazol-1-yl]butylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cccc(NCCCCn4cc(-c5ccc(-c6cncc(Cl)c6N6CCC7(CCNC7=O)CC6)cc5)cn4)c3C2=O)C(=O)N1.

What is the InChIKey of 4-[4-[4-[4-[5-chloro-4-(1-oxo-2,8-diazaspiro[4.5]decan-8-yl)-3-pyridinyl]phenyl]pyrazol-1-yl]butylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is YSXDVUXVDABBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39ClN8O5/c40-29-22-41-21-28(34(29)46-18-13-39(14-19-46)12-16-43-38(39)53)25-8-6-24(7-9-25)26-20-44-47(23-26)17-2-1-15-42-30-5-3-4-27-33(30)37(52)48(36(27)51)31-10-11-32(49)45-35(31)50/h3-9,20-23,31,42H,1-2,10-19H2,(H,43,53)(H,45,49,50).

What are the key properties of 4-[4-[4-[4-[5-chloro-4-(1-oxo-2,8-diazaspiro[4.5]decan-8-yl)-3-pyridinyl]phenyl]pyrazol-1-yl]butylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

4-[4-[4-[4-[5-chloro-4-(1-oxo-2,8-diazaspiro[4.5]decan-8-yl)-3-pyridinyl]phenyl]pyrazol-1-yl]butylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 735.24 g/mol, XLogP of 4.67, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[4-[5-chloro-4-(1-oxo-2,8-diazaspiro[4.5]decan-8-yl)-3-pyridinyl]phenyl]pyrazol-1-yl]butylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 138542919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).