5-[[7-[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]-7-oxoheptyl]amino]-N-(2,6-dioxopiperidin-3-yl)quinoline-8-carboxamide

C49H57F2N11O5 — CID 163943089

About 5-[[7-[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]-7-oxoheptyl]amino]-N-(2,6-dioxopiperidin-3-yl)quinoline-8-carboxamide

5-[[7-[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]-7-oxoheptyl]amino]-N-(2,6-dioxopiperidin-3-yl)quinoline-8-carboxamide (PubChem CID 163943089) has the molecular formula C49H57F2N11O5 and a molecular weight of 918.06 g/mol. Its IUPAC name is 5-[[7-[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]-7-oxoheptyl]amino]-N-(2,6-dioxopiperidin-3-yl)quinoline-8-carboxamide.

Molecular Properties

• Compound Name: 5-[[7-[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]-7-oxoheptyl]amino]-N-(2,6-dioxopiperidin-3-yl)quinoline-8-carboxamide
• PubChem CID: 163943089
• Molecular Formula: C49H57F2N11O5
• Molecular Weight: 918.06 g/mol
• Exact Mass: 917.45
• IUPAC Name: 5-[[7-[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]-7-oxoheptyl]amino]-N-(2,6-dioxopiperidin-3-yl)quinoline-8-carboxamide
• SMILES: CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCN(C(=O)CCCCCCNc3ccc(C(=O)NC4CCC(=O)NC4=O)c4ncccc34)CC2)C1
• InChI: InChI=1S/C49H57F2N11O5/c1-30(63)60-24-18-41-38(29-60)47(61-21-8-9-31-25-36(32-27-54-58(2)28-32)37(46(50)51)26-42(31)61)57-62(41)33-16-22-59(23-17-33)44(65)11-5-3-4-6-19-52-39-13-12-35(45-34(39)10-7-20-53-45)48(66)55-40-14-15-43(64)56-49(40)67/h7,10,12-13,20,25-28,33,40,46,52H,3-6,8-9,11,14-19,21-24,29H2,1-2H3,(H,55,66)(H,56,64,67)
• InChIKey: RSSURNIREPNALS-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 179.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	918.06
LogP ≤ 5	6.52
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': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[7-[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]-7-oxoheptyl]amino]-N-(2,6-dioxopiperidin-3-yl)quinoline-8-carboxamide?

The IUPAC name of 5-[[7-[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]-7-oxoheptyl]amino]-N-(2,6-dioxopiperidin-3-yl)quinoline-8-carboxamide (CID 163943089) is 5-[[7-[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]-7-oxoheptyl]amino]-N-(2,6-dioxopiperidin-3-yl)quinoline-8-carboxamide.

What is the SMILES notation for 5-[[7-[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]-7-oxoheptyl]amino]-N-(2,6-dioxopiperidin-3-yl)quinoline-8-carboxamide?

The canonical SMILES for 5-[[7-[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]-7-oxoheptyl]amino]-N-(2,6-dioxopiperidin-3-yl)quinoline-8-carboxamide is CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCN(C(=O)CCCCCCNc3ccc(C(=O)NC4CCC(=O)NC4=O)c4ncccc34)CC2)C1.

What is the InChIKey of 5-[[7-[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]-7-oxoheptyl]amino]-N-(2,6-dioxopiperidin-3-yl)quinoline-8-carboxamide?

The InChIKey is RSSURNIREPNALS-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H57F2N11O5/c1-30(63)60-24-18-41-38(29-60)47(61-21-8-9-31-25-36(32-27-54-58(2)28-32)37(46(50)51)26-42(31)61)57-62(41)33-16-22-59(23-17-33)44(65)11-5-3-4-6-19-52-39-13-12-35(45-34(39)10-7-20-53-45)48(66)55-40-14-15-43(64)56-49(40)67/h7,10,12-13,20,25-28,33,40,46,52H,3-6,8-9,11,14-19,21-24,29H2,1-2H3,(H,55,66)(H,56,64,67).

What are the key properties of 5-[[7-[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]-7-oxoheptyl]amino]-N-(2,6-dioxopiperidin-3-yl)quinoline-8-carboxamide?

5-[[7-[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]-7-oxoheptyl]amino]-N-(2,6-dioxopiperidin-3-yl)quinoline-8-carboxamide has a molecular weight of 918.06 g/mol, XLogP of 6.52, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[7-[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]-7-oxoheptyl]amino]-N-(2,6-dioxopiperidin-3-yl)quinoline-8-carboxamide is sourced from PubChem (CID 163943089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).