3-[3-[4-[[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]methyl]piperidin-1-yl]propyl]-N-(2,6-dioxopiperidin-3-yl)-2-formylbenzamide

C49H60F2N10O5 — CID 167386013

About 3-[3-[4-[[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]methyl]piperidin-1-yl]propyl]-N-(2,6-dioxopiperidin-3-yl)-2-formylbenzamide

3-[3-[4-[[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]methyl]piperidin-1-yl]propyl]-N-(2,6-dioxopiperidin-3-yl)-2-formylbenzamide (PubChem CID 167386013) has the molecular formula C49H60F2N10O5 and a molecular weight of 907.08 g/mol. Its IUPAC name is 3-[3-[4-[[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]methyl]piperidin-1-yl]propyl]-N-(2,6-dioxopiperidin-3-yl)-2-formylbenzamide.

Molecular Properties

• Compound Name: 3-[3-[4-[[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]methyl]piperidin-1-yl]propyl]-N-(2,6-dioxopiperidin-3-yl)-2-formylbenzamide
• PubChem CID: 167386013
• Molecular Formula: C49H60F2N10O5
• Molecular Weight: 907.08 g/mol
• Exact Mass: 906.47
• IUPAC Name: 3-[3-[4-[[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]methyl]piperidin-1-yl]propyl]-N-(2,6-dioxopiperidin-3-yl)-2-formylbenzamide
• SMILES: CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCN(CC3CCN(CCCc4cccc(C(=O)NC5CCC(=O)NC5=O)c4C=O)CC3)CC2)C1
• InChI: InChI=1S/C49H60F2N10O5/c1-31(63)59-23-16-43-40(29-59)47(60-18-5-8-34-24-38(35-26-52-56(2)28-35)39(46(50)51)25-44(34)60)55-61(43)36-14-21-58(22-15-36)27-32-12-19-57(20-13-32)17-4-7-33-6-3-9-37(41(33)30-62)48(65)53-42-10-11-45(64)54-49(42)66/h3,6,9,24-26,28,30,32,36,42,46H,4-5,7-8,10-23,27,29H2,1-2H3,(H,53,65)(H,54,64,66)
• InChIKey: MGAGZJNVUQYPFN-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 158.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	907.08
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[[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]methyl]piperidin-1-yl]propyl]-N-(2,6-dioxopiperidin-3-yl)-2-formylbenzamide?

The IUPAC name of 3-[3-[4-[[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]methyl]piperidin-1-yl]propyl]-N-(2,6-dioxopiperidin-3-yl)-2-formylbenzamide (CID 167386013) is 3-[3-[4-[[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]methyl]piperidin-1-yl]propyl]-N-(2,6-dioxopiperidin-3-yl)-2-formylbenzamide.

What is the SMILES notation for 3-[3-[4-[[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]methyl]piperidin-1-yl]propyl]-N-(2,6-dioxopiperidin-3-yl)-2-formylbenzamide?

The canonical SMILES for 3-[3-[4-[[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]methyl]piperidin-1-yl]propyl]-N-(2,6-dioxopiperidin-3-yl)-2-formylbenzamide is CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCN(CC3CCN(CCCc4cccc(C(=O)NC5CCC(=O)NC5=O)c4C=O)CC3)CC2)C1.

What is the InChIKey of 3-[3-[4-[[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]methyl]piperidin-1-yl]propyl]-N-(2,6-dioxopiperidin-3-yl)-2-formylbenzamide?

The InChIKey is MGAGZJNVUQYPFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H60F2N10O5/c1-31(63)59-23-16-43-40(29-59)47(60-18-5-8-34-24-38(35-26-52-56(2)28-35)39(46(50)51)25-44(34)60)55-61(43)36-14-21-58(22-15-36)27-32-12-19-57(20-13-32)17-4-7-33-6-3-9-37(41(33)30-62)48(65)53-42-10-11-45(64)54-49(42)66/h3,6,9,24-26,28,30,32,36,42,46H,4-5,7-8,10-23,27,29H2,1-2H3,(H,53,65)(H,54,64,66).

What are the key properties of 3-[3-[4-[[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]methyl]piperidin-1-yl]propyl]-N-(2,6-dioxopiperidin-3-yl)-2-formylbenzamide?

3-[3-[4-[[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]methyl]piperidin-1-yl]propyl]-N-(2,6-dioxopiperidin-3-yl)-2-formylbenzamide has a molecular weight of 907.08 g/mol, XLogP of 5.54, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-[[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]methyl]piperidin-1-yl]propyl]-N-(2,6-dioxopiperidin-3-yl)-2-formylbenzamide is sourced from PubChem (CID 167386013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).