3-[4-[[4-[4-[4-[5-acetyl-3-[7-(difluoromethyl)-6-methyl-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C46H58F2N10O5 — CID 171399484

About 3-[4-[[4-[4-[4-[5-acetyl-3-[7-(difluoromethyl)-6-methyl-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[4-[[4-[4-[4-[5-acetyl-3-[7-(difluoromethyl)-6-methyl-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 171399484) has the molecular formula C46H58F2N10O5 and a molecular weight of 869.03 g/mol. Its IUPAC name is 3-[4-[[4-[4-[4-[5-acetyl-3-[7-(difluoromethyl)-6-methyl-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[[4-[4-[4-[5-acetyl-3-[7-(difluoromethyl)-6-methyl-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 171399484
• Molecular Formula: C46H58F2N10O5
• Molecular Weight: 869.03 g/mol
• Exact Mass: 868.46
• IUPAC Name: 3-[4-[[4-[4-[4-[5-acetyl-3-[7-(difluoromethyl)-6-methyl-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: CC(=O)N1CCc2c(c(N3CCCc4cc(C)c(C(F)F)cc43)nn2C2CCN(C(=O)CCCN3CCN(Cc4cccc5c4n(C)c(=O)n5C4CCC(=O)NC4=O)CC3)CC2)C1
• InChI: InChI=1S/C46H58F2N10O5/c1-29-25-31-8-5-17-56(39(31)26-34(29)43(47)48)44-35-28-55(30(2)59)20-15-36(35)58(50-44)33-13-18-54(19-14-33)41(61)10-6-16-52-21-23-53(24-22-52)27-32-7-4-9-37-42(32)51(3)46(63)57(37)38-11-12-40(60)49-45(38)62/h4,7,9,25-26,33,38,43H,5-6,8,10-24,27-28H2,1-3H3,(H,49,60,62)
• InChIKey: UBJCXXBQWMOEBV-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 141.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.03
LogP ≤ 5	4.51
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 3-[4-[[4-[4-[4-[5-acetyl-3-[7-(difluoromethyl)-6-methyl-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[[4-[4-[4-[5-acetyl-3-[7-(difluoromethyl)-6-methyl-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 171399484) is 3-[4-[[4-[4-[4-[5-acetyl-3-[7-(difluoromethyl)-6-methyl-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[[4-[4-[4-[5-acetyl-3-[7-(difluoromethyl)-6-methyl-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[[4-[4-[4-[5-acetyl-3-[7-(difluoromethyl)-6-methyl-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is CC(=O)N1CCc2c(c(N3CCCc4cc(C)c(C(F)F)cc43)nn2C2CCN(C(=O)CCCN3CCN(Cc4cccc5c4n(C)c(=O)n5C4CCC(=O)NC4=O)CC3)CC2)C1.

What is the InChIKey of 3-[4-[[4-[4-[4-[5-acetyl-3-[7-(difluoromethyl)-6-methyl-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is UBJCXXBQWMOEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H58F2N10O5/c1-29-25-31-8-5-17-56(39(31)26-34(29)43(47)48)44-35-28-55(30(2)59)20-15-36(35)58(50-44)33-13-18-54(19-14-33)41(61)10-6-16-52-21-23-53(24-22-52)27-32-7-4-9-37-42(32)51(3)46(63)57(37)38-11-12-40(60)49-45(38)62/h4,7,9,25-26,33,38,43H,5-6,8,10-24,27-28H2,1-3H3,(H,49,60,62).

What are the key properties of 3-[4-[[4-[4-[4-[5-acetyl-3-[7-(difluoromethyl)-6-methyl-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

3-[4-[[4-[4-[4-[5-acetyl-3-[7-(difluoromethyl)-6-methyl-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 869.03 g/mol, XLogP of 4.51, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[4-[4-[4-[5-acetyl-3-[7-(difluoromethyl)-6-methyl-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 171399484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).