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

C49H58F2N8O4 — CID 177035356

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

3-[5-[4-[[4-[2-acetyl-7-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dihydroisoindol-5-yl]cyclohexyl]methylamino]piperidin-1-yl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (PubChem CID 177035356) has the molecular formula C49H58F2N8O4 and a molecular weight of 861.05 g/mol. Its IUPAC name is 3-[5-[4-[[4-[2-acetyl-7-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dihydroisoindol-5-yl]cyclohexyl]methylamino]piperidin-1-yl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[4-[[4-[2-acetyl-7-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dihydroisoindol-5-yl]cyclohexyl]methylamino]piperidin-1-yl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 177035356
• Molecular Formula: C49H58F2N8O4
• Molecular Weight: 861.05 g/mol
• Exact Mass: 860.45
• IUPAC Name: 3-[5-[4-[[4-[2-acetyl-7-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dihydroisoindol-5-yl]cyclohexyl]methylamino]piperidin-1-yl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
• SMILES: CC(=O)N1Cc2cc(C3CCC(CNC4CCN(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6O)CC4)CC3)cc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)c2C1
• InChI: InChI=1S/C49H58F2N8O4/c1-29(60)57-26-34-18-33(21-45(42(34)28-57)58-15-3-4-32-20-40(36-24-53-55(2)25-36)41(47(50)51)22-44(32)58)31-7-5-30(6-8-31)23-52-37-13-16-56(17-14-37)38-9-10-39-35(19-38)27-59(49(39)63)43-11-12-46(61)54-48(43)62/h9-10,18-22,24-25,30-31,37,43,47,49,52,63H,3-8,11-17,23,26-28H2,1-2H3,(H,54,61,62)
• InChIKey: DGSRWGXDSGDSDF-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 126.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.05
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	3
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-[[4-[2-acetyl-7-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dihydroisoindol-5-yl]cyclohexyl]methylamino]piperidin-1-yl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[4-[[4-[2-acetyl-7-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dihydroisoindol-5-yl]cyclohexyl]methylamino]piperidin-1-yl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (CID 177035356) is 3-[5-[4-[[4-[2-acetyl-7-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dihydroisoindol-5-yl]cyclohexyl]methylamino]piperidin-1-yl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[5-[4-[[4-[2-acetyl-7-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dihydroisoindol-5-yl]cyclohexyl]methylamino]piperidin-1-yl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione is CC(=O)N1Cc2cc(C3CCC(CNC4CCN(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6O)CC4)CC3)cc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)c2C1.

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

The InChIKey is DGSRWGXDSGDSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H58F2N8O4/c1-29(60)57-26-34-18-33(21-45(42(34)28-57)58-15-3-4-32-20-40(36-24-53-55(2)25-36)41(47(50)51)22-44(32)58)31-7-5-30(6-8-31)23-52-37-13-16-56(17-14-37)38-9-10-39-35(19-38)27-59(49(39)63)43-11-12-46(61)54-48(43)62/h9-10,18-22,24-25,30-31,37,43,47,49,52,63H,3-8,11-17,23,26-28H2,1-2H3,(H,54,61,62).

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

3-[5-[4-[[4-[2-acetyl-7-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dihydroisoindol-5-yl]cyclohexyl]methylamino]piperidin-1-yl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione has a molecular weight of 861.05 g/mol, XLogP of 7.12, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[4-[[4-[2-acetyl-7-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3-dihydroisoindol-5-yl]cyclohexyl]methylamino]piperidin-1-yl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 177035356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).