3-[4-[4-[[4-[[4-[7-(difluoromethyl)-1-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione

C48H55F3N8O4 — CID 177344009

About 3-[4-[4-[[4-[[4-[7-(difluoromethyl)-1-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione

3-[4-[4-[[4-[[4-[7-(difluoromethyl)-1-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione (PubChem CID 177344009) has the molecular formula C48H55F3N8O4 and a molecular weight of 865.01 g/mol. Its IUPAC name is 3-[4-[4-[[4-[[4-[7-(difluoromethyl)-1-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[4-[[4-[[4-[7-(difluoromethyl)-1-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione
• PubChem CID: 177344009
• Molecular Formula: C48H55F3N8O4
• Molecular Weight: 865.01 g/mol
• Exact Mass: 864.43
• IUPAC Name: 3-[4-[4-[[4-[[4-[7-(difluoromethyl)-1-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione
• SMILES: COc1cc(N2CCCc3cc(-c4cnn(CC5CCN(CC6CCN(c7ccc(NC8CCC(=O)NC8=O)cc7F)CC6)CC5)c4)c(C(F)F)cc32)c2cc(C)c(=O)n(C)c2c1
• InChI: InChI=1S/C48H55F3N8O4/c1-29-19-38-43(55(2)48(29)62)22-35(63-3)23-44(38)59-14-4-5-32-20-36(37(46(50)51)24-42(32)59)33-25-52-58(28-33)27-31-10-15-56(16-11-31)26-30-12-17-57(18-13-30)41-8-6-34(21-39(41)49)53-40-7-9-45(60)54-47(40)61/h6,8,19-25,28,30-31,40,46,53H,4-5,7,9-18,26-27H2,1-3H3,(H,54,60,61)
• InChIKey: ZZYVVBVXMFTIBE-UHFFFAOYSA-N
• XLogP: 7.73
• TPSA: 116.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	865.01
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[[4-[[4-[7-(difluoromethyl)-1-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione?

The IUPAC name of 3-[4-[4-[[4-[[4-[7-(difluoromethyl)-1-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione (CID 177344009) is 3-[4-[4-[[4-[[4-[7-(difluoromethyl)-1-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[4-[[4-[[4-[7-(difluoromethyl)-1-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[4-[[4-[[4-[7-(difluoromethyl)-1-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione is COc1cc(N2CCCc3cc(-c4cnn(CC5CCN(CC6CCN(c7ccc(NC8CCC(=O)NC8=O)cc7F)CC6)CC5)c4)c(C(F)F)cc32)c2cc(C)c(=O)n(C)c2c1.

What is the InChIKey of 3-[4-[4-[[4-[[4-[7-(difluoromethyl)-1-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione?

The InChIKey is ZZYVVBVXMFTIBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H55F3N8O4/c1-29-19-38-43(55(2)48(29)62)22-35(63-3)23-44(38)59-14-4-5-32-20-36(37(46(50)51)24-42(32)59)33-25-52-58(28-33)27-31-10-15-56(16-11-31)26-30-12-17-57(18-13-30)41-8-6-34(21-39(41)49)53-40-7-9-45(60)54-47(40)61/h6,8,19-25,28,30-31,40,46,53H,4-5,7,9-18,26-27H2,1-3H3,(H,54,60,61).

What are the key properties of 3-[4-[4-[[4-[[4-[7-(difluoromethyl)-1-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione?

3-[4-[4-[[4-[[4-[7-(difluoromethyl)-1-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione has a molecular weight of 865.01 g/mol, XLogP of 7.73, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[[4-[[4-[7-(difluoromethyl)-1-(7-methoxy-1,3-dimethyl-2-oxoquinolin-5-yl)-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione is sourced from PubChem (CID 177344009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).