3-[2-chloro-5-[4-[4-[2-[3-ethyl-2-(2-oxo-3-pyridin-3-ylimidazolidin-1-yl)-4-pyridinyl]-5-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]phenyl]piperazine-1-carbonyl]phenyl]piperidine-2,6-dione

C47H45ClN10O6 — CID 178164451

About 3-[2-chloro-5-[4-[4-[2-[3-ethyl-2-(2-oxo-3-pyridin-3-ylimidazolidin-1-yl)-4-pyridinyl]-5-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]phenyl]piperazine-1-carbonyl]phenyl]piperidine-2,6-dione

3-[2-chloro-5-[4-[4-[2-[3-ethyl-2-(2-oxo-3-pyridin-3-ylimidazolidin-1-yl)-4-pyridinyl]-5-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]phenyl]piperazine-1-carbonyl]phenyl]piperidine-2,6-dione (PubChem CID 178164451) has the molecular formula C47H45ClN10O6 and a molecular weight of 881.39 g/mol. Its IUPAC name is 3-[2-chloro-5-[4-[4-[2-[3-ethyl-2-(2-oxo-3-pyridin-3-ylimidazolidin-1-yl)-4-pyridinyl]-5-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]phenyl]piperazine-1-carbonyl]phenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[2-chloro-5-[4-[4-[2-[3-ethyl-2-(2-oxo-3-pyridin-3-ylimidazolidin-1-yl)-4-pyridinyl]-5-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]phenyl]piperazine-1-carbonyl]phenyl]piperidine-2,6-dione
• PubChem CID: 178164451
• Molecular Formula: C47H45ClN10O6
• Molecular Weight: 881.39 g/mol
• Exact Mass: 880.32
• IUPAC Name: 3-[2-chloro-5-[4-[4-[2-[3-ethyl-2-(2-oxo-3-pyridin-3-ylimidazolidin-1-yl)-4-pyridinyl]-5-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]phenyl]piperazine-1-carbonyl]phenyl]piperidine-2,6-dione
• SMILES: CCc1c(-c2ccc(-n3c(OC)nn(C)c3=O)cc2-c2ccc(N3CCN(C(=O)c4ccc(Cl)c(C5CCC(=O)NC5=O)c4)CC3)cc2)ccnc1N1CCN(c2cccnc2)C1=O
• InChI: InChI=1S/C47H45ClN10O6/c1-4-34-36(17-19-50-42(34)57-25-24-56(47(57)63)33-6-5-18-49-28-33)35-13-12-32(58-45(64-3)52-53(2)46(58)62)27-38(35)29-7-10-31(11-8-29)54-20-22-55(23-21-54)44(61)30-9-15-40(48)39(26-30)37-14-16-41(59)51-43(37)60/h5-13,15,17-19,26-28,37H,4,14,16,20-25H2,1-3H3,(H,51,59,60)
• InChIKey: YDENQNXCHZUBTN-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 168.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	881.39
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-5-[4-[4-[2-[3-ethyl-2-(2-oxo-3-pyridin-3-ylimidazolidin-1-yl)-4-pyridinyl]-5-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]phenyl]piperazine-1-carbonyl]phenyl]piperidine-2,6-dione?

The IUPAC name of 3-[2-chloro-5-[4-[4-[2-[3-ethyl-2-(2-oxo-3-pyridin-3-ylimidazolidin-1-yl)-4-pyridinyl]-5-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]phenyl]piperazine-1-carbonyl]phenyl]piperidine-2,6-dione (CID 178164451) is 3-[2-chloro-5-[4-[4-[2-[3-ethyl-2-(2-oxo-3-pyridin-3-ylimidazolidin-1-yl)-4-pyridinyl]-5-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]phenyl]piperazine-1-carbonyl]phenyl]piperidine-2,6-dione.

What is the SMILES notation for 3-[2-chloro-5-[4-[4-[2-[3-ethyl-2-(2-oxo-3-pyridin-3-ylimidazolidin-1-yl)-4-pyridinyl]-5-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]phenyl]piperazine-1-carbonyl]phenyl]piperidine-2,6-dione?

The canonical SMILES for 3-[2-chloro-5-[4-[4-[2-[3-ethyl-2-(2-oxo-3-pyridin-3-ylimidazolidin-1-yl)-4-pyridinyl]-5-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]phenyl]piperazine-1-carbonyl]phenyl]piperidine-2,6-dione is CCc1c(-c2ccc(-n3c(OC)nn(C)c3=O)cc2-c2ccc(N3CCN(C(=O)c4ccc(Cl)c(C5CCC(=O)NC5=O)c4)CC3)cc2)ccnc1N1CCN(c2cccnc2)C1=O.

What is the InChIKey of 3-[2-chloro-5-[4-[4-[2-[3-ethyl-2-(2-oxo-3-pyridin-3-ylimidazolidin-1-yl)-4-pyridinyl]-5-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]phenyl]piperazine-1-carbonyl]phenyl]piperidine-2,6-dione?

The InChIKey is YDENQNXCHZUBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H45ClN10O6/c1-4-34-36(17-19-50-42(34)57-25-24-56(47(57)63)33-6-5-18-49-28-33)35-13-12-32(58-45(64-3)52-53(2)46(58)62)27-38(35)29-7-10-31(11-8-29)54-20-22-55(23-21-54)44(61)30-9-15-40(48)39(26-30)37-14-16-41(59)51-43(37)60/h5-13,15,17-19,26-28,37H,4,14,16,20-25H2,1-3H3,(H,51,59,60).

What are the key properties of 3-[2-chloro-5-[4-[4-[2-[3-ethyl-2-(2-oxo-3-pyridin-3-ylimidazolidin-1-yl)-4-pyridinyl]-5-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]phenyl]piperazine-1-carbonyl]phenyl]piperidine-2,6-dione?

3-[2-chloro-5-[4-[4-[2-[3-ethyl-2-(2-oxo-3-pyridin-3-ylimidazolidin-1-yl)-4-pyridinyl]-5-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]phenyl]piperazine-1-carbonyl]phenyl]piperidine-2,6-dione has a molecular weight of 881.39 g/mol, XLogP of 5.85, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-chloro-5-[4-[4-[2-[3-ethyl-2-(2-oxo-3-pyridin-3-ylimidazolidin-1-yl)-4-pyridinyl]-5-(3-methoxy-1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]phenyl]piperazine-1-carbonyl]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 178164451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).