chlorobenzene;3-[4-[3-[2-[4-[5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-2-(2,4-dimethoxypyrimidin-5-yl)-6-oxo-4H-pyrrolo[3,4-d]imidazol-3-yl]butanoyl]-2,7-diazaspiro[3.5]nonan-7-yl]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C50H51Cl2N11O8 — CID 171554835

About chlorobenzene;3-[4-[3-[2-[4-[5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-2-(2,4-dimethoxypyrimidin-5-yl)-6-oxo-4H-pyrrolo[3,4-d]imidazol-3-yl]butanoyl]-2,7-diazaspiro[3.5]nonan-7-yl]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

chlorobenzene;3-[4-[3-[2-[4-[5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-2-(2,4-dimethoxypyrimidin-5-yl)-6-oxo-4H-pyrrolo[3,4-d]imidazol-3-yl]butanoyl]-2,7-diazaspiro[3.5]nonan-7-yl]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 171554835) has the molecular formula C50H51Cl2N11O8 and a molecular weight of 1004.93 g/mol. Its IUPAC name is chlorobenzene;3-[4-[3-[2-[4-[5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-2-(2,4-dimethoxypyrimidin-5-yl)-6-oxo-4H-pyrrolo[3,4-d]imidazol-3-yl]butanoyl]-2,7-diazaspiro[3.5]nonan-7-yl]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: chlorobenzene;3-[4-[3-[2-[4-[5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-2-(2,4-dimethoxypyrimidin-5-yl)-6-oxo-4H-pyrrolo[3,4-d]imidazol-3-yl]butanoyl]-2,7-diazaspiro[3.5]nonan-7-yl]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 171554835
• Molecular Formula: C50H51Cl2N11O8
• Molecular Weight: 1004.93 g/mol
• Exact Mass: 1003.33
• IUPAC Name: chlorobenzene;3-[4-[3-[2-[4-[5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-2-(2,4-dimethoxypyrimidin-5-yl)-6-oxo-4H-pyrrolo[3,4-d]imidazol-3-yl]butanoyl]-2,7-diazaspiro[3.5]nonan-7-yl]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: COc1ncc(-c2nc3c(n2CCCC(=O)N2CC4(CCN(CC#Cc5cccc6c5n(C)c(=O)n6C5CCC(=O)NC5=O)CC4)C2)CN(c2cc(Cl)cn(C)c2=O)C3=O)c(OC)n1.Clc1ccccc1
• InChI: InChI=1S/C44H46ClN11O8.C6H5Cl/c1-50-22-27(45)20-31(40(50)60)55-23-32-35(41(55)61)48-37(28-21-46-42(64-4)49-39(28)63-3)54(32)17-7-11-34(58)53-24-44(25-53)14-18-52(19-15-44)16-6-9-26-8-5-10-29-36(26)51(2)43(62)56(29)30-12-13-33(57)47-38(30)59;7-6-4-2-1-3-5-6/h5,8,10,20-22,30H,7,11-19,23-25H2,1-4H3,(H,47,57,59);1-5H
• InChIKey: UNRKRGHGPAAZER-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 201.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1004.93
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of chlorobenzene;3-[4-[3-[2-[4-[5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-2-(2,4-dimethoxypyrimidin-5-yl)-6-oxo-4H-pyrrolo[3,4-d]imidazol-3-yl]butanoyl]-2,7-diazaspiro[3.5]nonan-7-yl]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of chlorobenzene;3-[4-[3-[2-[4-[5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-2-(2,4-dimethoxypyrimidin-5-yl)-6-oxo-4H-pyrrolo[3,4-d]imidazol-3-yl]butanoyl]-2,7-diazaspiro[3.5]nonan-7-yl]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 171554835) is chlorobenzene;3-[4-[3-[2-[4-[5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-2-(2,4-dimethoxypyrimidin-5-yl)-6-oxo-4H-pyrrolo[3,4-d]imidazol-3-yl]butanoyl]-2,7-diazaspiro[3.5]nonan-7-yl]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for chlorobenzene;3-[4-[3-[2-[4-[5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-2-(2,4-dimethoxypyrimidin-5-yl)-6-oxo-4H-pyrrolo[3,4-d]imidazol-3-yl]butanoyl]-2,7-diazaspiro[3.5]nonan-7-yl]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for chlorobenzene;3-[4-[3-[2-[4-[5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-2-(2,4-dimethoxypyrimidin-5-yl)-6-oxo-4H-pyrrolo[3,4-d]imidazol-3-yl]butanoyl]-2,7-diazaspiro[3.5]nonan-7-yl]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is COc1ncc(-c2nc3c(n2CCCC(=O)N2CC4(CCN(CC#Cc5cccc6c5n(C)c(=O)n6C5CCC(=O)NC5=O)CC4)C2)CN(c2cc(Cl)cn(C)c2=O)C3=O)c(OC)n1.Clc1ccccc1.

What is the InChIKey of chlorobenzene;3-[4-[3-[2-[4-[5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-2-(2,4-dimethoxypyrimidin-5-yl)-6-oxo-4H-pyrrolo[3,4-d]imidazol-3-yl]butanoyl]-2,7-diazaspiro[3.5]nonan-7-yl]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is UNRKRGHGPAAZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46ClN11O8.C6H5Cl/c1-50-22-27(45)20-31(40(50)60)55-23-32-35(41(55)61)48-37(28-21-46-42(64-4)49-39(28)63-3)54(32)17-7-11-34(58)53-24-44(25-53)14-18-52(19-15-44)16-6-9-26-8-5-10-29-36(26)51(2)43(62)56(29)30-12-13-33(57)47-38(30)59;7-6-4-2-1-3-5-6/h5,8,10,20-22,30H,7,11-19,23-25H2,1-4H3,(H,47,57,59);1-5H.

What are the key properties of chlorobenzene;3-[4-[3-[2-[4-[5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-2-(2,4-dimethoxypyrimidin-5-yl)-6-oxo-4H-pyrrolo[3,4-d]imidazol-3-yl]butanoyl]-2,7-diazaspiro[3.5]nonan-7-yl]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

chlorobenzene;3-[4-[3-[2-[4-[5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-2-(2,4-dimethoxypyrimidin-5-yl)-6-oxo-4H-pyrrolo[3,4-d]imidazol-3-yl]butanoyl]-2,7-diazaspiro[3.5]nonan-7-yl]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 1004.93 g/mol, XLogP of 4.60, 10 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for chlorobenzene;3-[4-[3-[2-[4-[5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-2-(2,4-dimethoxypyrimidin-5-yl)-6-oxo-4H-pyrrolo[3,4-d]imidazol-3-yl]butanoyl]-2,7-diazaspiro[3.5]nonan-7-yl]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 171554835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).