3-[5-[[5-[4-[[3-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-1-(1-hydroxyethyl)piperidin-4-yl]amino]piperidin-1-yl]-5-oxopentyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C45H61F2N11O5 — CID 166982581

About 3-[5-[[5-[4-[[3-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-1-(1-hydroxyethyl)piperidin-4-yl]amino]piperidin-1-yl]-5-oxopentyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[5-[[5-[4-[[3-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-1-(1-hydroxyethyl)piperidin-4-yl]amino]piperidin-1-yl]-5-oxopentyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 166982581) has the molecular formula C45H61F2N11O5 and a molecular weight of 874.05 g/mol. Its IUPAC name is 3-[5-[[5-[4-[[3-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-1-(1-hydroxyethyl)piperidin-4-yl]amino]piperidin-1-yl]-5-oxopentyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[[5-[4-[[3-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-1-(1-hydroxyethyl)piperidin-4-yl]amino]piperidin-1-yl]-5-oxopentyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 166982581
• Molecular Formula: C45H61F2N11O5
• Molecular Weight: 874.05 g/mol
• Exact Mass: 873.48
• IUPAC Name: 3-[5-[[5-[4-[[3-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-1-(1-hydroxyethyl)piperidin-4-yl]amino]piperidin-1-yl]-5-oxopentyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: CC(O)N1CCC(NC2CCN(C(=O)CCCCNc3ccc4c(c3)n(C)c(=O)n4C3CCC(=O)NC3=O)CC2)C(C(N)N2CCCc3cc(-c4cnn(C)c4)c(C(F)F)cc32)C1
• InChI: InChI=1S/C45H61F2N11O5/c1-27(59)56-20-15-35(34(26-56)43(48)57-17-6-7-28-21-32(29-24-50-53(2)25-29)33(42(46)47)23-38(28)57)51-30-13-18-55(19-14-30)41(61)8-4-5-16-49-31-9-10-36-39(22-31)54(3)45(63)58(36)37-11-12-40(60)52-44(37)62/h9-10,21-25,27,30,34-35,37,42-43,49,51,59H,4-8,11-20,26,48H2,1-3H3,(H,52,60,62)
• InChIKey: VTGUVPPPGDQNNB-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 188.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	874.05
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[5-[[5-[4-[[3-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-1-(1-hydroxyethyl)piperidin-4-yl]amino]piperidin-1-yl]-5-oxopentyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 166982581) is 3-[5-[[5-[4-[[3-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-1-(1-hydroxyethyl)piperidin-4-yl]amino]piperidin-1-yl]-5-oxopentyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[5-[[5-[4-[[3-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-1-(1-hydroxyethyl)piperidin-4-yl]amino]piperidin-1-yl]-5-oxopentyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is CC(O)N1CCC(NC2CCN(C(=O)CCCCNc3ccc4c(c3)n(C)c(=O)n4C3CCC(=O)NC3=O)CC2)C(C(N)N2CCCc3cc(-c4cnn(C)c4)c(C(F)F)cc32)C1.

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

The InChIKey is VTGUVPPPGDQNNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H61F2N11O5/c1-27(59)56-20-15-35(34(26-56)43(48)57-17-6-7-28-21-32(29-24-50-53(2)25-29)33(42(46)47)23-38(28)57)51-30-13-18-55(19-14-30)41(61)8-4-5-16-49-31-9-10-36-39(22-31)54(3)45(63)58(36)37-11-12-40(60)52-44(37)62/h9-10,21-25,27,30,34-35,37,42-43,49,51,59H,4-8,11-20,26,48H2,1-3H3,(H,52,60,62).

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

3-[5-[[5-[4-[[3-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-1-(1-hydroxyethyl)piperidin-4-yl]amino]piperidin-1-yl]-5-oxopentyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 874.05 g/mol, XLogP of 3.59, 14 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[5-[4-[[3-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-1-(1-hydroxyethyl)piperidin-4-yl]amino]piperidin-1-yl]-5-oxopentyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 166982581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).