1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-N-[4-[4-[4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]piperazin-1-yl]-4-oxobutyl]azetidine-3-carboxamide

C42H42N10O7 — CID 165064631

About 1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-N-[4-[4-[4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]piperazin-1-yl]-4-oxobutyl]azetidine-3-carboxamide

1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-N-[4-[4-[4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]piperazin-1-yl]-4-oxobutyl]azetidine-3-carboxamide (PubChem CID 165064631) has the molecular formula C42H42N10O7 and a molecular weight of 798.86 g/mol. Its IUPAC name is 1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-N-[4-[4-[4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]piperazin-1-yl]-4-oxobutyl]azetidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-N-[4-[4-[4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]piperazin-1-yl]-4-oxobutyl]azetidine-3-carboxamide
• PubChem CID: 165064631
• Molecular Formula: C42H42N10O7
• Molecular Weight: 798.86 g/mol
• Exact Mass: 798.32
• IUPAC Name: 1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-N-[4-[4-[4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]piperazin-1-yl]-4-oxobutyl]azetidine-3-carboxamide
• SMILES: O=C1CCC(N2C(=O)c3cccc(N4CC(C(=O)NCCCC(=O)N5CCN(c6ccc(-c7cnc(CCc8ccco8)n8cnnc78)cc6)CC5)C4)c3C2=O)C(=O)N1
• InChI: InChI=1S/C42H42N10O7/c53-35-15-13-33(40(56)46-35)52-41(57)30-5-1-6-32(37(30)42(52)58)50-23-27(24-50)39(55)43-16-2-7-36(54)49-19-17-48(18-20-49)28-10-8-26(9-11-28)31-22-44-34(51-25-45-47-38(31)51)14-12-29-4-3-21-59-29/h1,3-6,8-11,21-22,25,27,33H,2,7,12-20,23-24H2,(H,43,55)(H,46,53,56)
• InChIKey: RTNGJMWARZFFIF-UHFFFAOYSA-N
• XLogP: 2.25
• TPSA: 195.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.86
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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 1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-N-[4-[4-[4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]piperazin-1-yl]-4-oxobutyl]azetidine-3-carboxamide?

The IUPAC name of 1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-N-[4-[4-[4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]piperazin-1-yl]-4-oxobutyl]azetidine-3-carboxamide (CID 165064631) is 1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-N-[4-[4-[4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]piperazin-1-yl]-4-oxobutyl]azetidine-3-carboxamide.

What is the SMILES notation for 1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-N-[4-[4-[4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]piperazin-1-yl]-4-oxobutyl]azetidine-3-carboxamide?

The canonical SMILES for 1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-N-[4-[4-[4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]piperazin-1-yl]-4-oxobutyl]azetidine-3-carboxamide is O=C1CCC(N2C(=O)c3cccc(N4CC(C(=O)NCCCC(=O)N5CCN(c6ccc(-c7cnc(CCc8ccco8)n8cnnc78)cc6)CC5)C4)c3C2=O)C(=O)N1.

What is the InChIKey of 1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-N-[4-[4-[4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]piperazin-1-yl]-4-oxobutyl]azetidine-3-carboxamide?

The InChIKey is RTNGJMWARZFFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42N10O7/c53-35-15-13-33(40(56)46-35)52-41(57)30-5-1-6-32(37(30)42(52)58)50-23-27(24-50)39(55)43-16-2-7-36(54)49-19-17-48(18-20-49)28-10-8-26(9-11-28)31-22-44-34(51-25-45-47-38(31)51)14-12-29-4-3-21-59-29/h1,3-6,8-11,21-22,25,27,33H,2,7,12-20,23-24H2,(H,43,55)(H,46,53,56).

What are the key properties of 1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-N-[4-[4-[4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]piperazin-1-yl]-4-oxobutyl]azetidine-3-carboxamide?

1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-N-[4-[4-[4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]piperazin-1-yl]-4-oxobutyl]azetidine-3-carboxamide has a molecular weight of 798.86 g/mol, XLogP of 2.25, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-N-[4-[4-[4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]piperazin-1-yl]-4-oxobutyl]azetidine-3-carboxamide is sourced from PubChem (CID 165064631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).