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

C47H59F2N9O5 — CID 154690135

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

3-[4-[7-[4-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-7-hydroxyhept-1-ynyl]-2-oxido-1,3-dihydroisoindol-2-ium-2-yl]-6-hydroxypiperidin-2-one (PubChem CID 154690135) has the molecular formula C47H59F2N9O5 and a molecular weight of 868.04 g/mol. Its IUPAC name is 3-[4-[7-[4-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-7-hydroxyhept-1-ynyl]-2-oxido-1,3-dihydroisoindol-2-ium-2-yl]-6-hydroxypiperidin-2-one.

Molecular Properties

• Compound Name: 3-[4-[7-[4-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-7-hydroxyhept-1-ynyl]-2-oxido-1,3-dihydroisoindol-2-ium-2-yl]-6-hydroxypiperidin-2-one
• PubChem CID: 154690135
• Molecular Formula: C47H59F2N9O5
• Molecular Weight: 868.04 g/mol
• Exact Mass: 867.46
• IUPAC Name: 3-[4-[7-[4-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-7-hydroxyhept-1-ynyl]-2-oxido-1,3-dihydroisoindol-2-ium-2-yl]-6-hydroxypiperidin-2-one
• SMILES: CC(O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCN(C(O)CCCCC#Cc3cccc4c3C[N+]([O-])(C3CCC(O)NC3=O)C4)CC2)C1
• InChI: InChI=1S/C47H59F2N9O5/c1-30(59)55-22-18-40-38(27-55)46(56-19-8-12-32-23-36(34-25-50-53(2)26-34)37(45(48)49)24-41(32)56)52-57(40)35-16-20-54(21-17-35)44(61)13-6-4-3-5-9-31-10-7-11-33-28-58(63,29-39(31)33)42-14-15-43(60)51-47(42)62/h7,10-11,23-26,30,35,42-45,59-61H,3-4,6,8,12-22,27-29H2,1-2H3,(H,51,62)
• InChIKey: VSMPXBMKDAXBDV-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 158.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	868.04
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	4
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[4-[7-[4-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-7-hydroxyhept-1-ynyl]-2-oxido-1,3-dihydroisoindol-2-ium-2-yl]-6-hydroxypiperidin-2-one (CID 154690135) is 3-[4-[7-[4-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-7-hydroxyhept-1-ynyl]-2-oxido-1,3-dihydroisoindol-2-ium-2-yl]-6-hydroxypiperidin-2-one.

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

The canonical SMILES for 3-[4-[7-[4-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-7-hydroxyhept-1-ynyl]-2-oxido-1,3-dihydroisoindol-2-ium-2-yl]-6-hydroxypiperidin-2-one is CC(O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCN(C(O)CCCCC#Cc3cccc4c3C[N+]([O-])(C3CCC(O)NC3=O)C4)CC2)C1.

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

The InChIKey is VSMPXBMKDAXBDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H59F2N9O5/c1-30(59)55-22-18-40-38(27-55)46(56-19-8-12-32-23-36(34-25-50-53(2)26-34)37(45(48)49)24-41(32)56)52-57(40)35-16-20-54(21-17-35)44(61)13-6-4-3-5-9-31-10-7-11-33-28-58(63,29-39(31)33)42-14-15-43(60)51-47(42)62/h7,10-11,23-26,30,35,42-45,59-61H,3-4,6,8,12-22,27-29H2,1-2H3,(H,51,62).

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

3-[4-[7-[4-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-7-hydroxyhept-1-ynyl]-2-oxido-1,3-dihydroisoindol-2-ium-2-yl]-6-hydroxypiperidin-2-one has a molecular weight of 868.04 g/mol, XLogP of 5.49, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[7-[4-[3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-7-hydroxyhept-1-ynyl]-2-oxido-1,3-dihydroisoindol-2-ium-2-yl]-6-hydroxypiperidin-2-one is sourced from PubChem (CID 154690135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).