N'-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]pentanediamide

C39H42FN9O8 — CID 155281590

About N'-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]pentanediamide

N'-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]pentanediamide (PubChem CID 155281590) has the molecular formula C39H42FN9O8 and a molecular weight of 783.82 g/mol. Its IUPAC name is N'-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]pentanediamide.

Molecular Properties

• Compound Name: N'-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]pentanediamide
• PubChem CID: 155281590
• Molecular Formula: C39H42FN9O8
• Molecular Weight: 783.82 g/mol
• Exact Mass: 783.31
• IUPAC Name: N'-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]pentanediamide
• SMILES: Cc1c(N)cncc1-c1cc2cc(NC(=O)CCCC(=O)NCCOCCOCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)ncc2c(N)c1F
• InChI: InChI=1S/C39H42FN9O8/c1-21-25(18-43-20-27(21)41)24-16-22-17-30(46-19-26(22)36(42)35(24)40)47-32(51)7-3-6-31(50)45-11-13-57-15-14-56-12-10-44-28-5-2-4-23-34(28)39(55)49(38(23)54)29-8-9-33(52)48-37(29)53/h2,4-5,16-20,29,44H,3,6-15,41-42H2,1H3,(H,45,50)(H,46,47,51)(H,48,52,53)
• InChIKey: BDDVMFBGNWOQLB-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 250.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	783.82
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]pentanediamide?

The IUPAC name of N'-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]pentanediamide (CID 155281590) is N'-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]pentanediamide.

What is the SMILES notation for N'-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]pentanediamide?

The canonical SMILES for N'-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]pentanediamide is Cc1c(N)cncc1-c1cc2cc(NC(=O)CCCC(=O)NCCOCCOCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)ncc2c(N)c1F.

What is the InChIKey of N'-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]pentanediamide?

The InChIKey is BDDVMFBGNWOQLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42FN9O8/c1-21-25(18-43-20-27(21)41)24-16-22-17-30(46-19-26(22)36(42)35(24)40)47-32(51)7-3-6-31(50)45-11-13-57-15-14-56-12-10-44-28-5-2-4-23-34(28)39(55)49(38(23)54)29-8-9-33(52)48-37(29)53/h2,4-5,16-20,29,44H,3,6-15,41-42H2,1H3,(H,45,50)(H,46,47,51)(H,48,52,53).

What are the key properties of N'-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]pentanediamide?

N'-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]pentanediamide has a molecular weight of 783.82 g/mol, XLogP of 2.68, 17 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]pentanediamide is sourced from PubChem (CID 155281590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).