3-[5-[4-[[2-[2-acetyl-7-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dihydroisoindol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione

C48H56F2N8O4 — CID 177035370

About 3-[5-[4-[[2-[2-acetyl-7-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dihydroisoindol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione

3-[5-[4-[[2-[2-acetyl-7-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dihydroisoindol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (PubChem CID 177035370) has the molecular formula C48H56F2N8O4 and a molecular weight of 847.02 g/mol. Its IUPAC name is 3-[5-[4-[[2-[2-acetyl-7-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dihydroisoindol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[4-[[2-[2-acetyl-7-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dihydroisoindol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 177035370
• Molecular Formula: C48H56F2N8O4
• Molecular Weight: 847.02 g/mol
• Exact Mass: 846.44
• IUPAC Name: 3-[5-[4-[[2-[2-acetyl-7-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dihydroisoindol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
• SMILES: CC(=O)N1Cc2cc(C3CCCCN3CC3CCN(c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5O)CC3)cc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)c2C1
• InChI: InChI=1S/C48H56F2N8O4/c1-29(59)56-26-33-18-32(21-44(40(33)28-56)57-15-5-6-31-20-38(35-23-51-53(2)25-35)39(46(49)50)22-43(31)57)41-7-3-4-14-55(41)24-30-12-16-54(17-13-30)36-8-9-37-34(19-36)27-58(48(37)62)42-10-11-45(60)52-47(42)61/h8-9,18-23,25,30,41-42,46,48,62H,3-7,10-17,24,26-28H2,1-2H3,(H,52,60,61)
• InChIKey: PIQAMEINYUTZJE-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 117.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.02
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-[[2-[2-acetyl-7-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dihydroisoindol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[4-[[2-[2-acetyl-7-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dihydroisoindol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (CID 177035370) is 3-[5-[4-[[2-[2-acetyl-7-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dihydroisoindol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[4-[[2-[2-acetyl-7-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dihydroisoindol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[4-[[2-[2-acetyl-7-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dihydroisoindol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione is CC(=O)N1Cc2cc(C3CCCCN3CC3CCN(c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5O)CC3)cc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)c2C1.

What is the InChIKey of 3-[5-[4-[[2-[2-acetyl-7-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dihydroisoindol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?

The InChIKey is PIQAMEINYUTZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H56F2N8O4/c1-29(59)56-26-33-18-32(21-44(40(33)28-56)57-15-5-6-31-20-38(35-23-51-53(2)25-35)39(46(49)50)22-43(31)57)41-7-3-4-14-55(41)24-30-12-16-54(17-13-30)36-8-9-37-34(19-36)27-58(48(37)62)42-10-11-45(60)52-47(42)61/h8-9,18-23,25,30,41-42,46,48,62H,3-7,10-17,24,26-28H2,1-2H3,(H,52,60,61).

What are the key properties of 3-[5-[4-[[2-[2-acetyl-7-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dihydroisoindol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?

3-[5-[4-[[2-[2-acetyl-7-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dihydroisoindol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione has a molecular weight of 847.02 g/mol, XLogP of 7.03, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[4-[[2-[2-acetyl-7-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dihydroisoindol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 177035370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).