7-[[5-[(3S)-5-[3-[7-[[6-[(dimethylamino)methyl]-5-[(3S)-oxolan-3-yl]-2-pyridinyl]amino]-1-oxo-2,3-dihydroisoindol-4-yl]imidazo[1,2-a]pyrazin-7-ium-7-yl]-3-[2-(dimethylamino)propan-2-yl]-3-hydroxypiperidin-1-yl]-2-pyridinyl]amino]-4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2,3-dihydroisoindol-1-one

C56H60FN14O4+ — CID 156651526

About 7-[[5-[(3S)-5-[3-[7-[[6-[(dimethylamino)methyl]-5-[(3S)-oxolan-3-yl]-2-pyridinyl]amino]-1-oxo-2,3-dihydroisoindol-4-yl]imidazo[1,2-a]pyrazin-7-ium-7-yl]-3-[2-(dimethylamino)propan-2-yl]-3-hydroxypiperidin-1-yl]-2-pyridinyl]amino]-4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2,3-dihydroisoindol-1-one

7-[[5-[(3S)-5-[3-[7-[[6-[(dimethylamino)methyl]-5-[(3S)-oxolan-3-yl]-2-pyridinyl]amino]-1-oxo-2,3-dihydroisoindol-4-yl]imidazo[1,2-a]pyrazin-7-ium-7-yl]-3-[2-(dimethylamino)propan-2-yl]-3-hydroxypiperidin-1-yl]-2-pyridinyl]amino]-4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2,3-dihydroisoindol-1-one (PubChem CID 156651526) has the molecular formula C56H60FN14O4+ and a molecular weight of 1012.19 g/mol. Its IUPAC name is 7-[[5-[(3S)-5-[3-[7-[[6-[(dimethylamino)methyl]-5-[(3S)-oxolan-3-yl]-2-pyridinyl]amino]-1-oxo-2,3-dihydroisoindol-4-yl]imidazo[1,2-a]pyrazin-7-ium-7-yl]-3-[2-(dimethylamino)propan-2-yl]-3-hydroxypiperidin-1-yl]-2-pyridinyl]amino]-4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2,3-dihydroisoindol-1-one.

Molecular Properties

• Compound Name: 7-[[5-[(3S)-5-[3-[7-[[6-[(dimethylamino)methyl]-5-[(3S)-oxolan-3-yl]-2-pyridinyl]amino]-1-oxo-2,3-dihydroisoindol-4-yl]imidazo[1,2-a]pyrazin-7-ium-7-yl]-3-[2-(dimethylamino)propan-2-yl]-3-hydroxypiperidin-1-yl]-2-pyridinyl]amino]-4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2,3-dihydroisoindol-1-one
• PubChem CID: 156651526
• Molecular Formula: C56H60FN14O4+
• Molecular Weight: 1012.19 g/mol
• Exact Mass: 1011.49
• IUPAC Name: 7-[[5-[(3S)-5-[3-[7-[[6-[(dimethylamino)methyl]-5-[(3S)-oxolan-3-yl]-2-pyridinyl]amino]-1-oxo-2,3-dihydroisoindol-4-yl]imidazo[1,2-a]pyrazin-7-ium-7-yl]-3-[2-(dimethylamino)propan-2-yl]-3-hydroxypiperidin-1-yl]-2-pyridinyl]amino]-4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2,3-dihydroisoindol-1-one
• SMILES: CN(C)Cc1nc(Nc2ccc(-c3cnc4c[n+](C5CN(c6ccc(Nc7ccc(-c8cnc9cc(F)ccn89)c8c7C(=O)NC8)nc6)C[C@](O)(C(C)(C)N(C)C)C5)ccn34)c3c2C(=O)NC3)ccc1[C@@H]1CCOC1
• InChI: InChI=1S/C56H59FN14O4/c1-55(2,67(5)6)56(74)22-36(28-69(32-56)35-7-13-47(58-23-35)63-42-11-8-38(40-24-61-53(72)51(40)42)45-26-59-49-21-34(57)15-17-70(45)49)68-18-19-71-46(27-60-50(71)30-68)39-9-12-43(52-41(39)25-62-54(52)73)64-48-14-10-37(33-16-20-75-31-33)44(65-48)29-66(3)4/h7-15,17-19,21,23,26-27,30,33,36,74H,16,20,22,24-25,28-29,31-32H2,1-6H3,(H3,58,61,62,63,72,73)/p+1/t33-,36?,56+/m1/s1
• InChIKey: VQSKPLVJVMDJPI-QMRNLMRVSA-O
• XLogP: 6.59
• TPSA: 185.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1012.19
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[[5-[(3S)-5-[3-[7-[[6-[(dimethylamino)methyl]-5-[(3S)-oxolan-3-yl]-2-pyridinyl]amino]-1-oxo-2,3-dihydroisoindol-4-yl]imidazo[1,2-a]pyrazin-7-ium-7-yl]-3-[2-(dimethylamino)propan-2-yl]-3-hydroxypiperidin-1-yl]-2-pyridinyl]amino]-4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2,3-dihydroisoindol-1-one?

The IUPAC name of 7-[[5-[(3S)-5-[3-[7-[[6-[(dimethylamino)methyl]-5-[(3S)-oxolan-3-yl]-2-pyridinyl]amino]-1-oxo-2,3-dihydroisoindol-4-yl]imidazo[1,2-a]pyrazin-7-ium-7-yl]-3-[2-(dimethylamino)propan-2-yl]-3-hydroxypiperidin-1-yl]-2-pyridinyl]amino]-4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2,3-dihydroisoindol-1-one (CID 156651526) is 7-[[5-[(3S)-5-[3-[7-[[6-[(dimethylamino)methyl]-5-[(3S)-oxolan-3-yl]-2-pyridinyl]amino]-1-oxo-2,3-dihydroisoindol-4-yl]imidazo[1,2-a]pyrazin-7-ium-7-yl]-3-[2-(dimethylamino)propan-2-yl]-3-hydroxypiperidin-1-yl]-2-pyridinyl]amino]-4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2,3-dihydroisoindol-1-one.

What is the SMILES notation for 7-[[5-[(3S)-5-[3-[7-[[6-[(dimethylamino)methyl]-5-[(3S)-oxolan-3-yl]-2-pyridinyl]amino]-1-oxo-2,3-dihydroisoindol-4-yl]imidazo[1,2-a]pyrazin-7-ium-7-yl]-3-[2-(dimethylamino)propan-2-yl]-3-hydroxypiperidin-1-yl]-2-pyridinyl]amino]-4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2,3-dihydroisoindol-1-one?

The canonical SMILES for 7-[[5-[(3S)-5-[3-[7-[[6-[(dimethylamino)methyl]-5-[(3S)-oxolan-3-yl]-2-pyridinyl]amino]-1-oxo-2,3-dihydroisoindol-4-yl]imidazo[1,2-a]pyrazin-7-ium-7-yl]-3-[2-(dimethylamino)propan-2-yl]-3-hydroxypiperidin-1-yl]-2-pyridinyl]amino]-4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2,3-dihydroisoindol-1-one is CN(C)Cc1nc(Nc2ccc(-c3cnc4c[n+](C5CN(c6ccc(Nc7ccc(-c8cnc9cc(F)ccn89)c8c7C(=O)NC8)nc6)C[C@](O)(C(C)(C)N(C)C)C5)ccn34)c3c2C(=O)NC3)ccc1[C@@H]1CCOC1.

What is the InChIKey of 7-[[5-[(3S)-5-[3-[7-[[6-[(dimethylamino)methyl]-5-[(3S)-oxolan-3-yl]-2-pyridinyl]amino]-1-oxo-2,3-dihydroisoindol-4-yl]imidazo[1,2-a]pyrazin-7-ium-7-yl]-3-[2-(dimethylamino)propan-2-yl]-3-hydroxypiperidin-1-yl]-2-pyridinyl]amino]-4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2,3-dihydroisoindol-1-one?

The InChIKey is VQSKPLVJVMDJPI-QMRNLMRVSA-O. The full InChI is InChI=1S/C56H59FN14O4/c1-55(2,67(5)6)56(74)22-36(28-69(32-56)35-7-13-47(58-23-35)63-42-11-8-38(40-24-61-53(72)51(40)42)45-26-59-49-21-34(57)15-17-70(45)49)68-18-19-71-46(27-60-50(71)30-68)39-9-12-43(52-41(39)25-62-54(52)73)64-48-14-10-37(33-16-20-75-31-33)44(65-48)29-66(3)4/h7-15,17-19,21,23,26-27,30,33,36,74H,16,20,22,24-25,28-29,31-32H2,1-6H3,(H3,58,61,62,63,72,73)/p+1/t33-,36?,56+/m1/s1.

What are the key properties of 7-[[5-[(3S)-5-[3-[7-[[6-[(dimethylamino)methyl]-5-[(3S)-oxolan-3-yl]-2-pyridinyl]amino]-1-oxo-2,3-dihydroisoindol-4-yl]imidazo[1,2-a]pyrazin-7-ium-7-yl]-3-[2-(dimethylamino)propan-2-yl]-3-hydroxypiperidin-1-yl]-2-pyridinyl]amino]-4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2,3-dihydroisoindol-1-one?

7-[[5-[(3S)-5-[3-[7-[[6-[(dimethylamino)methyl]-5-[(3S)-oxolan-3-yl]-2-pyridinyl]amino]-1-oxo-2,3-dihydroisoindol-4-yl]imidazo[1,2-a]pyrazin-7-ium-7-yl]-3-[2-(dimethylamino)propan-2-yl]-3-hydroxypiperidin-1-yl]-2-pyridinyl]amino]-4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2,3-dihydroisoindol-1-one has a molecular weight of 1012.19 g/mol, XLogP of 6.59, 13 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[5-[(3S)-5-[3-[7-[[6-[(dimethylamino)methyl]-5-[(3S)-oxolan-3-yl]-2-pyridinyl]amino]-1-oxo-2,3-dihydroisoindol-4-yl]imidazo[1,2-a]pyrazin-7-ium-7-yl]-3-[2-(dimethylamino)propan-2-yl]-3-hydroxypiperidin-1-yl]-2-pyridinyl]amino]-4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 156651526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).