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

C45H49F2N9O5 — CID 164919376

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

6-[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]methyl]cyclohexyl]-2-(2,6-dioxopiperidin-3-yl)-7,8-dihydro-5H-pyrrolo[3,4-g]isoquinoline-1,3-dione (PubChem CID 164919376) has the molecular formula C45H49F2N9O5 and a molecular weight of 833.94 g/mol. Its IUPAC name is 6-[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]methyl]cyclohexyl]-2-(2,6-dioxopiperidin-3-yl)-7,8-dihydro-5H-pyrrolo[3,4-g]isoquinoline-1,3-dione.

Molecular Properties

• Compound Name: 6-[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]methyl]cyclohexyl]-2-(2,6-dioxopiperidin-3-yl)-7,8-dihydro-5H-pyrrolo[3,4-g]isoquinoline-1,3-dione
• PubChem CID: 164919376
• Molecular Formula: C45H49F2N9O5
• Molecular Weight: 833.94 g/mol
• Exact Mass: 833.38
• IUPAC Name: 6-[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]methyl]cyclohexyl]-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)nn2CC2CCC(N3CCc4cc5c(cc4C3)C(=O)N(C3CCC(=O)NC3=O)C5=O)CC2)C1
• InChI: InChI=1S/C45H49F2N9O5/c1-25(57)52-15-12-37-36(24-52)42(54-13-3-4-28-17-32(30-20-48-51(2)22-30)33(41(46)47)19-39(28)54)50-55(37)21-26-5-7-31(8-6-26)53-14-11-27-16-34-35(18-29(27)23-53)45(61)56(44(34)60)38-9-10-40(58)49-43(38)59/h16-20,22,26,31,38,41H,3-15,21,23-24H2,1-2H3,(H,49,58,59)
• InChIKey: JXVNIVLPNVJVSK-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 145.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	833.94
LogP ≤ 5	5.23
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 6-[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]methyl]cyclohexyl]-2-(2,6-dioxopiperidin-3-yl)-7,8-dihydro-5H-pyrrolo[3,4-g]isoquinoline-1,3-dione?

The IUPAC name of 6-[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]methyl]cyclohexyl]-2-(2,6-dioxopiperidin-3-yl)-7,8-dihydro-5H-pyrrolo[3,4-g]isoquinoline-1,3-dione (CID 164919376) is 6-[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]methyl]cyclohexyl]-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-[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]methyl]cyclohexyl]-2-(2,6-dioxopiperidin-3-yl)-7,8-dihydro-5H-pyrrolo[3,4-g]isoquinoline-1,3-dione?

The canonical SMILES for 6-[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]methyl]cyclohexyl]-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)nn2CC2CCC(N3CCc4cc5c(cc4C3)C(=O)N(C3CCC(=O)NC3=O)C5=O)CC2)C1.

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

The InChIKey is JXVNIVLPNVJVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H49F2N9O5/c1-25(57)52-15-12-37-36(24-52)42(54-13-3-4-28-17-32(30-20-48-51(2)22-30)33(41(46)47)19-39(28)54)50-55(37)21-26-5-7-31(8-6-26)53-14-11-27-16-34-35(18-29(27)23-53)45(61)56(44(34)60)38-9-10-40(58)49-43(38)59/h16-20,22,26,31,38,41H,3-15,21,23-24H2,1-2H3,(H,49,58,59).

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

6-[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]methyl]cyclohexyl]-2-(2,6-dioxopiperidin-3-yl)-7,8-dihydro-5H-pyrrolo[3,4-g]isoquinoline-1,3-dione has a molecular weight of 833.94 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[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]methyl]cyclohexyl]-2-(2,6-dioxopiperidin-3-yl)-7,8-dihydro-5H-pyrrolo[3,4-g]isoquinoline-1,3-dione is sourced from PubChem (CID 164919376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).