6-[2-[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]-2-oxoethyl]-2-(2,6-dioxopiperidin-3-yl)-7,8-dihydro-5H-pyrrolo[3,4-g]isoquinoline-1,3-dione

C45H48F2N10O6 — CID 171467186

About 6-[2-[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]-2-oxoethyl]-2-(2,6-dioxopiperidin-3-yl)-7,8-dihydro-5H-pyrrolo[3,4-g]isoquinoline-1,3-dione

6-[2-[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]-2-oxoethyl]-2-(2,6-dioxopiperidin-3-yl)-7,8-dihydro-5H-pyrrolo[3,4-g]isoquinoline-1,3-dione (PubChem CID 171467186) has the molecular formula C45H48F2N10O6 and a molecular weight of 862.94 g/mol. Its IUPAC name is 6-[2-[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]-2-oxoethyl]-2-(2,6-dioxopiperidin-3-yl)-7,8-dihydro-5H-pyrrolo[3,4-g]isoquinoline-1,3-dione.

Molecular Properties

• Compound Name: 6-[2-[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]-2-oxoethyl]-2-(2,6-dioxopiperidin-3-yl)-7,8-dihydro-5H-pyrrolo[3,4-g]isoquinoline-1,3-dione
• PubChem CID: 171467186
• Molecular Formula: C45H48F2N10O6
• Molecular Weight: 862.94 g/mol
• Exact Mass: 862.37
• IUPAC Name: 6-[2-[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]-2-oxoethyl]-2-(2,6-dioxopiperidin-3-yl)-7,8-dihydro-5H-pyrrolo[3,4-g]isoquinoline-1,3-dione
• SMILES: CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCN(C(=O)CN3CCc4cc5c(cc4C3)C(=O)N(C3CCC(=O)NC3=O)C5=O)CC2)C1
• InChI: InChI=1S/C45H48F2N10O6/c1-25(58)54-15-10-36-35(23-54)42(55-11-3-4-27-17-31(29-20-48-51(2)21-29)32(41(46)47)19-38(27)55)50-57(36)30-8-13-53(14-9-30)40(60)24-52-12-7-26-16-33-34(18-28(26)22-52)45(63)56(44(33)62)37-5-6-39(59)49-43(37)61/h16-21,30,37,41H,3-15,22-24H2,1-2H3,(H,49,59,61)
• InChIKey: FUSPUIGPWJQBDB-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 166.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	862.94
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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 6-[2-[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]-2-oxoethyl]-2-(2,6-dioxopiperidin-3-yl)-7,8-dihydro-5H-pyrrolo[3,4-g]isoquinoline-1,3-dione?

The IUPAC name of 6-[2-[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]-2-oxoethyl]-2-(2,6-dioxopiperidin-3-yl)-7,8-dihydro-5H-pyrrolo[3,4-g]isoquinoline-1,3-dione (CID 171467186) is 6-[2-[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]-2-oxoethyl]-2-(2,6-dioxopiperidin-3-yl)-7,8-dihydro-5H-pyrrolo[3,4-g]isoquinoline-1,3-dione.

What is the SMILES notation for 6-[2-[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]-2-oxoethyl]-2-(2,6-dioxopiperidin-3-yl)-7,8-dihydro-5H-pyrrolo[3,4-g]isoquinoline-1,3-dione?

The canonical SMILES for 6-[2-[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]-2-oxoethyl]-2-(2,6-dioxopiperidin-3-yl)-7,8-dihydro-5H-pyrrolo[3,4-g]isoquinoline-1,3-dione is CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCN(C(=O)CN3CCc4cc5c(cc4C3)C(=O)N(C3CCC(=O)NC3=O)C5=O)CC2)C1.

What is the InChIKey of 6-[2-[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]-2-oxoethyl]-2-(2,6-dioxopiperidin-3-yl)-7,8-dihydro-5H-pyrrolo[3,4-g]isoquinoline-1,3-dione?

The InChIKey is FUSPUIGPWJQBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48F2N10O6/c1-25(58)54-15-10-36-35(23-54)42(55-11-3-4-27-17-31(29-20-48-51(2)21-29)32(41(46)47)19-38(27)55)50-57(36)30-8-13-53(14-9-30)40(60)24-52-12-7-26-16-33-34(18-28(26)22-52)45(63)56(44(33)62)37-5-6-39(59)49-43(37)61/h16-21,30,37,41H,3-15,22-24H2,1-2H3,(H,49,59,61).

What are the key properties of 6-[2-[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]-2-oxoethyl]-2-(2,6-dioxopiperidin-3-yl)-7,8-dihydro-5H-pyrrolo[3,4-g]isoquinoline-1,3-dione?

6-[2-[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]-2-oxoethyl]-2-(2,6-dioxopiperidin-3-yl)-7,8-dihydro-5H-pyrrolo[3,4-g]isoquinoline-1,3-dione has a molecular weight of 862.94 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[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]-2-oxoethyl]-2-(2,6-dioxopiperidin-3-yl)-7,8-dihydro-5H-pyrrolo[3,4-g]isoquinoline-1,3-dione is sourced from PubChem (CID 171467186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).