3-[4-[6-[4-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5-ethyl-5-oxido-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-ium-1-yl]piperidin-1-yl]-6-hydroxyhexoxy]-2-oxido-1,3-dihydroisoindol-2-ium-2-yl]-6-hydroxypiperidin-2-one

C46H61F2N9O6 — CID 154690295

About 3-[4-[6-[4-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5-ethyl-5-oxido-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-ium-1-yl]piperidin-1-yl]-6-hydroxyhexoxy]-2-oxido-1,3-dihydroisoindol-2-ium-2-yl]-6-hydroxypiperidin-2-one

3-[4-[6-[4-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5-ethyl-5-oxido-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-ium-1-yl]piperidin-1-yl]-6-hydroxyhexoxy]-2-oxido-1,3-dihydroisoindol-2-ium-2-yl]-6-hydroxypiperidin-2-one (PubChem CID 154690295) has the molecular formula C46H61F2N9O6 and a molecular weight of 874.05 g/mol. Its IUPAC name is 3-[4-[6-[4-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5-ethyl-5-oxido-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-ium-1-yl]piperidin-1-yl]-6-hydroxyhexoxy]-2-oxido-1,3-dihydroisoindol-2-ium-2-yl]-6-hydroxypiperidin-2-one.

Molecular Properties

• Compound Name: 3-[4-[6-[4-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5-ethyl-5-oxido-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-ium-1-yl]piperidin-1-yl]-6-hydroxyhexoxy]-2-oxido-1,3-dihydroisoindol-2-ium-2-yl]-6-hydroxypiperidin-2-one
• PubChem CID: 154690295
• Molecular Formula: C46H61F2N9O6
• Molecular Weight: 874.05 g/mol
• Exact Mass: 873.47
• IUPAC Name: 3-[4-[6-[4-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5-ethyl-5-oxido-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-ium-1-yl]piperidin-1-yl]-6-hydroxyhexoxy]-2-oxido-1,3-dihydroisoindol-2-ium-2-yl]-6-hydroxypiperidin-2-one
• SMILES: CC[N+]1([O-])CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCN(C(O)CCCCCOc3cccc4c3C[N+]([O-])(C3CCC(O)NC3=O)C4)CC2)C1
• InChI: InChI=1S/C46H61F2N9O6/c1-3-56(61)21-17-38-37(28-56)45(54-18-8-10-30-23-34(32-25-49-52(2)26-32)35(44(47)48)24-39(30)54)51-55(38)33-15-19-53(20-16-33)43(59)12-5-4-6-22-63-41-11-7-9-31-27-57(62,29-36(31)41)40-13-14-42(58)50-46(40)60/h7,9,11,23-26,33,40,42-44,58-59H,3-6,8,10,12-22,27-29H2,1-2H3,(H,50,60)
• InChIKey: AAJSNNBCFXNQCF-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 167.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	874.05
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-[4-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5-ethyl-5-oxido-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-ium-1-yl]piperidin-1-yl]-6-hydroxyhexoxy]-2-oxido-1,3-dihydroisoindol-2-ium-2-yl]-6-hydroxypiperidin-2-one?

The IUPAC name of 3-[4-[6-[4-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5-ethyl-5-oxido-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-ium-1-yl]piperidin-1-yl]-6-hydroxyhexoxy]-2-oxido-1,3-dihydroisoindol-2-ium-2-yl]-6-hydroxypiperidin-2-one (CID 154690295) is 3-[4-[6-[4-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5-ethyl-5-oxido-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-ium-1-yl]piperidin-1-yl]-6-hydroxyhexoxy]-2-oxido-1,3-dihydroisoindol-2-ium-2-yl]-6-hydroxypiperidin-2-one.

What is the SMILES notation for 3-[4-[6-[4-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5-ethyl-5-oxido-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-ium-1-yl]piperidin-1-yl]-6-hydroxyhexoxy]-2-oxido-1,3-dihydroisoindol-2-ium-2-yl]-6-hydroxypiperidin-2-one?

The canonical SMILES for 3-[4-[6-[4-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5-ethyl-5-oxido-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-ium-1-yl]piperidin-1-yl]-6-hydroxyhexoxy]-2-oxido-1,3-dihydroisoindol-2-ium-2-yl]-6-hydroxypiperidin-2-one is CC[N+]1([O-])CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCN(C(O)CCCCCOc3cccc4c3C[N+]([O-])(C3CCC(O)NC3=O)C4)CC2)C1.

What is the InChIKey of 3-[4-[6-[4-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5-ethyl-5-oxido-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-ium-1-yl]piperidin-1-yl]-6-hydroxyhexoxy]-2-oxido-1,3-dihydroisoindol-2-ium-2-yl]-6-hydroxypiperidin-2-one?

The InChIKey is AAJSNNBCFXNQCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H61F2N9O6/c1-3-56(61)21-17-38-37(28-56)45(54-18-8-10-30-23-34(32-25-49-52(2)26-32)35(44(47)48)24-39(30)54)51-55(38)33-15-19-53(20-16-33)43(59)12-5-4-6-22-63-41-11-7-9-31-27-57(62,29-36(31)41)40-13-14-42(58)50-46(40)60/h7,9,11,23-26,33,40,42-44,58-59H,3-6,8,10,12-22,27-29H2,1-2H3,(H,50,60).

What are the key properties of 3-[4-[6-[4-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5-ethyl-5-oxido-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-ium-1-yl]piperidin-1-yl]-6-hydroxyhexoxy]-2-oxido-1,3-dihydroisoindol-2-ium-2-yl]-6-hydroxypiperidin-2-one?

3-[4-[6-[4-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5-ethyl-5-oxido-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-ium-1-yl]piperidin-1-yl]-6-hydroxyhexoxy]-2-oxido-1,3-dihydroisoindol-2-ium-2-yl]-6-hydroxypiperidin-2-one has a molecular weight of 874.05 g/mol, XLogP of 6.22, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[6-[4-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5-ethyl-5-oxido-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-ium-1-yl]piperidin-1-yl]-6-hydroxyhexoxy]-2-oxido-1,3-dihydroisoindol-2-ium-2-yl]-6-hydroxypiperidin-2-one is sourced from PubChem (CID 154690295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).