4-[4-[2-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-1-yl]piperidin-1-yl]ethyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C48H55F2N9O5 — CID 171399468

About 4-[4-[2-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-1-yl]piperidin-1-yl]ethyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[4-[2-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-1-yl]piperidin-1-yl]ethyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 171399468) has the molecular formula C48H55F2N9O5 and a molecular weight of 876.02 g/mol. Its IUPAC name is 4-[4-[2-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-1-yl]piperidin-1-yl]ethyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[4-[2-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-1-yl]piperidin-1-yl]ethyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 171399468
• Molecular Formula: C48H55F2N9O5
• Molecular Weight: 876.02 g/mol
• Exact Mass: 875.43
• IUPAC Name: 4-[4-[2-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-1-yl]piperidin-1-yl]ethyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)cn2C2CCN(CCC3CCN(c4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)C1
• InChI: InChI=1S/C48H55F2N9O5/c1-29(60)56-22-15-38-37(27-56)42(57-16-4-5-31-23-35(32-25-51-53(2)26-32)36(45(49)50)24-41(31)57)28-58(38)33-13-18-54(19-14-33)17-10-30-11-20-55(21-12-30)39-7-3-6-34-44(39)48(64)59(47(34)63)40-8-9-43(61)52-46(40)62/h3,6-7,23-26,28,30,33,40,45H,4-5,8-22,27H2,1-2H3,(H,52,61,62)
• InChIKey: AZAUUUKMZJNBNS-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 136.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	876.02
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-1-yl]piperidin-1-yl]ethyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 4-[4-[2-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-1-yl]piperidin-1-yl]ethyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 171399468) is 4-[4-[2-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-1-yl]piperidin-1-yl]ethyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 4-[4-[2-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-1-yl]piperidin-1-yl]ethyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 4-[4-[2-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-1-yl]piperidin-1-yl]ethyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)cn2C2CCN(CCC3CCN(c4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)C1.

What is the InChIKey of 4-[4-[2-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-1-yl]piperidin-1-yl]ethyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is AZAUUUKMZJNBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H55F2N9O5/c1-29(60)56-22-15-38-37(27-56)42(57-16-4-5-31-23-35(32-25-51-53(2)26-32)36(45(49)50)24-41(31)57)28-58(38)33-13-18-54(19-14-33)17-10-30-11-20-55(21-12-30)39-7-3-6-34-44(39)48(64)59(47(34)63)40-8-9-43(61)52-46(40)62/h3,6-7,23-26,28,30,33,40,45H,4-5,8-22,27H2,1-2H3,(H,52,61,62).

What are the key properties of 4-[4-[2-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-1-yl]piperidin-1-yl]ethyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

4-[4-[2-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-1-yl]piperidin-1-yl]ethyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 876.02 g/mol, XLogP of 6.16, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-1-yl]piperidin-1-yl]ethyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 171399468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).