1-[8-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-8-hydroxyoctyl]-3-(6-hydroxy-2-oxopiperidin-3-yl)benzimidazol-2-one

C47H60F2N10O5 — CID 154690317

About 1-[8-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-8-hydroxyoctyl]-3-(6-hydroxy-2-oxopiperidin-3-yl)benzimidazol-2-one

1-[8-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-8-hydroxyoctyl]-3-(6-hydroxy-2-oxopiperidin-3-yl)benzimidazol-2-one (PubChem CID 154690317) has the molecular formula C47H60F2N10O5 and a molecular weight of 883.06 g/mol. Its IUPAC name is 1-[8-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-8-hydroxyoctyl]-3-(6-hydroxy-2-oxopiperidin-3-yl)benzimidazol-2-one.

Molecular Properties

• Compound Name: 1-[8-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-8-hydroxyoctyl]-3-(6-hydroxy-2-oxopiperidin-3-yl)benzimidazol-2-one
• PubChem CID: 154690317
• Molecular Formula: C47H60F2N10O5
• Molecular Weight: 883.06 g/mol
• Exact Mass: 882.47
• IUPAC Name: 1-[8-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-8-hydroxyoctyl]-3-(6-hydroxy-2-oxopiperidin-3-yl)benzimidazol-2-one
• SMILES: CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCN(C(O)CCCCCCCn3c(=O)n(C4CCC(O)NC4=O)c4ccccc43)CC2)C1
• InChI: InChI=1S/C47H60F2N10O5/c1-30(60)55-24-19-37-36(29-55)45(56-21-10-11-31-25-34(32-27-50-53(2)28-32)35(44(48)49)26-41(31)56)52-59(37)33-17-22-54(23-18-33)43(62)14-6-4-3-5-9-20-57-38-12-7-8-13-39(38)58(47(57)64)40-15-16-42(61)51-46(40)63/h7-8,12-13,25-28,33,40,42-44,61-62H,3-6,9-11,14-24,29H2,1-2H3,(H,51,63)
• InChIKey: YIEKPGYEFWAAGN-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 158.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	883.06
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[8-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-8-hydroxyoctyl]-3-(6-hydroxy-2-oxopiperidin-3-yl)benzimidazol-2-one?

The IUPAC name of 1-[8-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-8-hydroxyoctyl]-3-(6-hydroxy-2-oxopiperidin-3-yl)benzimidazol-2-one (CID 154690317) is 1-[8-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-8-hydroxyoctyl]-3-(6-hydroxy-2-oxopiperidin-3-yl)benzimidazol-2-one.

What is the SMILES notation for 1-[8-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-8-hydroxyoctyl]-3-(6-hydroxy-2-oxopiperidin-3-yl)benzimidazol-2-one?

The canonical SMILES for 1-[8-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-8-hydroxyoctyl]-3-(6-hydroxy-2-oxopiperidin-3-yl)benzimidazol-2-one is CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCN(C(O)CCCCCCCn3c(=O)n(C4CCC(O)NC4=O)c4ccccc43)CC2)C1.

What is the InChIKey of 1-[8-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-8-hydroxyoctyl]-3-(6-hydroxy-2-oxopiperidin-3-yl)benzimidazol-2-one?

The InChIKey is YIEKPGYEFWAAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H60F2N10O5/c1-30(60)55-24-19-37-36(29-55)45(56-21-10-11-31-25-34(32-27-50-53(2)28-32)35(44(48)49)26-41(31)56)52-59(37)33-17-22-54(23-18-33)43(62)14-6-4-3-5-9-20-57-38-12-7-8-13-39(38)58(47(57)64)40-15-16-42(61)51-46(40)63/h7-8,12-13,25-28,33,40,42-44,61-62H,3-6,9-11,14-24,29H2,1-2H3,(H,51,63).

What are the key properties of 1-[8-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-8-hydroxyoctyl]-3-(6-hydroxy-2-oxopiperidin-3-yl)benzimidazol-2-one?

1-[8-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-8-hydroxyoctyl]-3-(6-hydroxy-2-oxopiperidin-3-yl)benzimidazol-2-one has a molecular weight of 883.06 g/mol, XLogP of 6.09, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[8-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-8-hydroxyoctyl]-3-(6-hydroxy-2-oxopiperidin-3-yl)benzimidazol-2-one is sourced from PubChem (CID 154690317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).