7-[[6-[1-[7-fluoro-3-[7-[[5-(4-methyl-4-morpholin-4-ylpiperidin-1-yl)-2-pyridinyl]amino]-1-oxo-2,3-dihydroisoindol-4-yl]imidazo[1,2-a]pyridin-4-ium-1-yl]-4-methylpiperidin-4-yl]-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydropyrrolo[3,4-c]pyridin-1-one

C56H58FN14O3+ — CID 156651535

About 7-[[6-[1-[7-fluoro-3-[7-[[5-(4-methyl-4-morpholin-4-ylpiperidin-1-yl)-2-pyridinyl]amino]-1-oxo-2,3-dihydroisoindol-4-yl]imidazo[1,2-a]pyridin-4-ium-1-yl]-4-methylpiperidin-4-yl]-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydropyrrolo[3,4-c]pyridin-1-one

7-[[6-[1-[7-fluoro-3-[7-[[5-(4-methyl-4-morpholin-4-ylpiperidin-1-yl)-2-pyridinyl]amino]-1-oxo-2,3-dihydroisoindol-4-yl]imidazo[1,2-a]pyridin-4-ium-1-yl]-4-methylpiperidin-4-yl]-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydropyrrolo[3,4-c]pyridin-1-one (PubChem CID 156651535) has the molecular formula C56H58FN14O3+ and a molecular weight of 994.17 g/mol. Its IUPAC name is 7-[[6-[1-[7-fluoro-3-[7-[[5-(4-methyl-4-morpholin-4-ylpiperidin-1-yl)-2-pyridinyl]amino]-1-oxo-2,3-dihydroisoindol-4-yl]imidazo[1,2-a]pyridin-4-ium-1-yl]-4-methylpiperidin-4-yl]-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydropyrrolo[3,4-c]pyridin-1-one.

Molecular Properties

• Compound Name: 7-[[6-[1-[7-fluoro-3-[7-[[5-(4-methyl-4-morpholin-4-ylpiperidin-1-yl)-2-pyridinyl]amino]-1-oxo-2,3-dihydroisoindol-4-yl]imidazo[1,2-a]pyridin-4-ium-1-yl]-4-methylpiperidin-4-yl]-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydropyrrolo[3,4-c]pyridin-1-one
• PubChem CID: 156651535
• Molecular Formula: C56H58FN14O3+
• Molecular Weight: 994.17 g/mol
• Exact Mass: 993.48
• IUPAC Name: 7-[[6-[1-[7-fluoro-3-[7-[[5-(4-methyl-4-morpholin-4-ylpiperidin-1-yl)-2-pyridinyl]amino]-1-oxo-2,3-dihydroisoindol-4-yl]imidazo[1,2-a]pyridin-4-ium-1-yl]-4-methylpiperidin-4-yl]-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydropyrrolo[3,4-c]pyridin-1-one
• SMILES: Cn1ccc2c(-c3ncc(Nc4cccc(C5(C)CCN(n6cc(-c7ccc(Nc8ccc(N9CCC(C)(N%10CCOCC%10)CC9)cn8)c8c7CNC8=O)[n+]7ccc(F)cc67)CC5)n4)c4c3CNC4=O)ccnc21
• InChI: InChI=1S/C56H57FN14O3/c1-55(45-5-4-6-47(65-45)64-43-33-60-51(41-32-62-54(73)50(41)43)38-11-18-58-52-39(38)13-19-66(52)3)14-23-69(24-15-55)71-34-44(70-20-12-35(57)29-48(70)71)37-8-9-42(49-40(37)31-61-53(49)72)63-46-10-7-36(30-59-46)67-21-16-56(2,17-22-67)68-25-27-74-28-26-68/h4-13,18-20,29-30,33-34H,14-17,21-28,31-32H2,1-3H3,(H3-,58,59,61,62,63,64,65,72,73)/p+1
• InChIKey: DEJOBQSEYYOGBZ-UHFFFAOYSA-O
• XLogP: 7.13
• TPSA: 166.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	994.17
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[[6-[1-[7-fluoro-3-[7-[[5-(4-methyl-4-morpholin-4-ylpiperidin-1-yl)-2-pyridinyl]amino]-1-oxo-2,3-dihydroisoindol-4-yl]imidazo[1,2-a]pyridin-4-ium-1-yl]-4-methylpiperidin-4-yl]-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydropyrrolo[3,4-c]pyridin-1-one?

The IUPAC name of 7-[[6-[1-[7-fluoro-3-[7-[[5-(4-methyl-4-morpholin-4-ylpiperidin-1-yl)-2-pyridinyl]amino]-1-oxo-2,3-dihydroisoindol-4-yl]imidazo[1,2-a]pyridin-4-ium-1-yl]-4-methylpiperidin-4-yl]-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydropyrrolo[3,4-c]pyridin-1-one (CID 156651535) is 7-[[6-[1-[7-fluoro-3-[7-[[5-(4-methyl-4-morpholin-4-ylpiperidin-1-yl)-2-pyridinyl]amino]-1-oxo-2,3-dihydroisoindol-4-yl]imidazo[1,2-a]pyridin-4-ium-1-yl]-4-methylpiperidin-4-yl]-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydropyrrolo[3,4-c]pyridin-1-one.

What is the SMILES notation for 7-[[6-[1-[7-fluoro-3-[7-[[5-(4-methyl-4-morpholin-4-ylpiperidin-1-yl)-2-pyridinyl]amino]-1-oxo-2,3-dihydroisoindol-4-yl]imidazo[1,2-a]pyridin-4-ium-1-yl]-4-methylpiperidin-4-yl]-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydropyrrolo[3,4-c]pyridin-1-one?

The canonical SMILES for 7-[[6-[1-[7-fluoro-3-[7-[[5-(4-methyl-4-morpholin-4-ylpiperidin-1-yl)-2-pyridinyl]amino]-1-oxo-2,3-dihydroisoindol-4-yl]imidazo[1,2-a]pyridin-4-ium-1-yl]-4-methylpiperidin-4-yl]-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydropyrrolo[3,4-c]pyridin-1-one is Cn1ccc2c(-c3ncc(Nc4cccc(C5(C)CCN(n6cc(-c7ccc(Nc8ccc(N9CCC(C)(N%10CCOCC%10)CC9)cn8)c8c7CNC8=O)[n+]7ccc(F)cc67)CC5)n4)c4c3CNC4=O)ccnc21.

What is the InChIKey of 7-[[6-[1-[7-fluoro-3-[7-[[5-(4-methyl-4-morpholin-4-ylpiperidin-1-yl)-2-pyridinyl]amino]-1-oxo-2,3-dihydroisoindol-4-yl]imidazo[1,2-a]pyridin-4-ium-1-yl]-4-methylpiperidin-4-yl]-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydropyrrolo[3,4-c]pyridin-1-one?

The InChIKey is DEJOBQSEYYOGBZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C56H57FN14O3/c1-55(45-5-4-6-47(65-45)64-43-33-60-51(41-32-62-54(73)50(41)43)38-11-18-58-52-39(38)13-19-66(52)3)14-23-69(24-15-55)71-34-44(70-20-12-35(57)29-48(70)71)37-8-9-42(49-40(37)31-61-53(49)72)63-46-10-7-36(30-59-46)67-21-16-56(2,17-22-67)68-25-27-74-28-26-68/h4-13,18-20,29-30,33-34H,14-17,21-28,31-32H2,1-3H3,(H3-,58,59,61,62,63,64,65,72,73)/p+1.

What are the key properties of 7-[[6-[1-[7-fluoro-3-[7-[[5-(4-methyl-4-morpholin-4-ylpiperidin-1-yl)-2-pyridinyl]amino]-1-oxo-2,3-dihydroisoindol-4-yl]imidazo[1,2-a]pyridin-4-ium-1-yl]-4-methylpiperidin-4-yl]-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydropyrrolo[3,4-c]pyridin-1-one?

7-[[6-[1-[7-fluoro-3-[7-[[5-(4-methyl-4-morpholin-4-ylpiperidin-1-yl)-2-pyridinyl]amino]-1-oxo-2,3-dihydroisoindol-4-yl]imidazo[1,2-a]pyridin-4-ium-1-yl]-4-methylpiperidin-4-yl]-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydropyrrolo[3,4-c]pyridin-1-one has a molecular weight of 994.17 g/mol, XLogP of 7.13, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[6-[1-[7-fluoro-3-[7-[[5-(4-methyl-4-morpholin-4-ylpiperidin-1-yl)-2-pyridinyl]amino]-1-oxo-2,3-dihydroisoindol-4-yl]imidazo[1,2-a]pyridin-4-ium-1-yl]-4-methylpiperidin-4-yl]-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydropyrrolo[3,4-c]pyridin-1-one is sourced from PubChem (CID 156651535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).