2-(2,4-dioxocyclohexyl)-5-[3-[2-[3-fluoro-5-(5-propan-2-ylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]-2,7-diazaspiro[3.5]nonan-7-yl]propoxy]isoindole-1,3-dione

C43H43FN6O5 — CID 167679559

About 2-(2,4-dioxocyclohexyl)-5-[3-[2-[3-fluoro-5-(5-propan-2-ylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]-2,7-diazaspiro[3.5]nonan-7-yl]propoxy]isoindole-1,3-dione

2-(2,4-dioxocyclohexyl)-5-[3-[2-[3-fluoro-5-(5-propan-2-ylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]-2,7-diazaspiro[3.5]nonan-7-yl]propoxy]isoindole-1,3-dione (PubChem CID 167679559) has the molecular formula C43H43FN6O5 and a molecular weight of 742.85 g/mol. Its IUPAC name is 2-(2,4-dioxocyclohexyl)-5-[3-[2-[3-fluoro-5-(5-propan-2-ylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]-2,7-diazaspiro[3.5]nonan-7-yl]propoxy]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,4-dioxocyclohexyl)-5-[3-[2-[3-fluoro-5-(5-propan-2-ylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]-2,7-diazaspiro[3.5]nonan-7-yl]propoxy]isoindole-1,3-dione
• PubChem CID: 167679559
• Molecular Formula: C43H43FN6O5
• Molecular Weight: 742.85 g/mol
• Exact Mass: 742.33
• IUPAC Name: 2-(2,4-dioxocyclohexyl)-5-[3-[2-[3-fluoro-5-(5-propan-2-ylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]-2,7-diazaspiro[3.5]nonan-7-yl]propoxy]isoindole-1,3-dione
• SMILES: CC(C)n1c2ccncc2c2ccc(-c3cnc(N4CC5(CCN(CCCOc6ccc7c(c6)C(=O)N(C6CCC(=O)CC6=O)C7=O)CC5)C4)c(F)c3)cc21
• InChI: InChI=1S/C43H43FN6O5/c1-26(2)49-36-10-13-45-23-34(36)31-7-4-27(19-38(31)49)28-18-35(44)40(46-22-28)48-24-43(25-48)11-15-47(16-12-43)14-3-17-55-30-6-8-32-33(21-30)42(54)50(41(32)53)37-9-5-29(51)20-39(37)52/h4,6-8,10,13,18-19,21-23,26,37H,3,5,9,11-12,14-17,20,24-25H2,1-2H3
• InChIKey: VIALBDWCTDIKMS-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 117.94 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.85
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dioxocyclohexyl)-5-[3-[2-[3-fluoro-5-(5-propan-2-ylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]-2,7-diazaspiro[3.5]nonan-7-yl]propoxy]isoindole-1,3-dione?

The IUPAC name of 2-(2,4-dioxocyclohexyl)-5-[3-[2-[3-fluoro-5-(5-propan-2-ylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]-2,7-diazaspiro[3.5]nonan-7-yl]propoxy]isoindole-1,3-dione (CID 167679559) is 2-(2,4-dioxocyclohexyl)-5-[3-[2-[3-fluoro-5-(5-propan-2-ylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]-2,7-diazaspiro[3.5]nonan-7-yl]propoxy]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,4-dioxocyclohexyl)-5-[3-[2-[3-fluoro-5-(5-propan-2-ylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]-2,7-diazaspiro[3.5]nonan-7-yl]propoxy]isoindole-1,3-dione?

The canonical SMILES for 2-(2,4-dioxocyclohexyl)-5-[3-[2-[3-fluoro-5-(5-propan-2-ylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]-2,7-diazaspiro[3.5]nonan-7-yl]propoxy]isoindole-1,3-dione is CC(C)n1c2ccncc2c2ccc(-c3cnc(N4CC5(CCN(CCCOc6ccc7c(c6)C(=O)N(C6CCC(=O)CC6=O)C7=O)CC5)C4)c(F)c3)cc21.

What is the InChIKey of 2-(2,4-dioxocyclohexyl)-5-[3-[2-[3-fluoro-5-(5-propan-2-ylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]-2,7-diazaspiro[3.5]nonan-7-yl]propoxy]isoindole-1,3-dione?

The InChIKey is VIALBDWCTDIKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H43FN6O5/c1-26(2)49-36-10-13-45-23-34(36)31-7-4-27(19-38(31)49)28-18-35(44)40(46-22-28)48-24-43(25-48)11-15-47(16-12-43)14-3-17-55-30-6-8-32-33(21-30)42(54)50(41(32)53)37-9-5-29(51)20-39(37)52/h4,6-8,10,13,18-19,21-23,26,37H,3,5,9,11-12,14-17,20,24-25H2,1-2H3.

What are the key properties of 2-(2,4-dioxocyclohexyl)-5-[3-[2-[3-fluoro-5-(5-propan-2-ylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]-2,7-diazaspiro[3.5]nonan-7-yl]propoxy]isoindole-1,3-dione?

2-(2,4-dioxocyclohexyl)-5-[3-[2-[3-fluoro-5-(5-propan-2-ylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]-2,7-diazaspiro[3.5]nonan-7-yl]propoxy]isoindole-1,3-dione has a molecular weight of 742.85 g/mol, XLogP of 6.63, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-dioxocyclohexyl)-5-[3-[2-[3-fluoro-5-(5-propan-2-ylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]-2,7-diazaspiro[3.5]nonan-7-yl]propoxy]isoindole-1,3-dione is sourced from PubChem (CID 167679559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).