4-(carboxymethoxy)-2-[3-[[1-[[3-[1-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]ethenylamino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-1H-imidazole-5-carboxylic acid

C49H52N8O10S — CID 176987873

About 4-(carboxymethoxy)-2-[3-[[1-[[3-[1-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]ethenylamino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-1H-imidazole-5-carboxylic acid

4-(carboxymethoxy)-2-[3-[[1-[[3-[1-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]ethenylamino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-1H-imidazole-5-carboxylic acid (PubChem CID 176987873) has the molecular formula C49H52N8O10S and a molecular weight of 945.07 g/mol. Its IUPAC name is 4-(carboxymethoxy)-2-[3-[[1-[[3-[1-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]ethenylamino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-1H-imidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 4-(carboxymethoxy)-2-[3-[[1-[[3-[1-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]ethenylamino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-1H-imidazole-5-carboxylic acid
• PubChem CID: 176987873
• Molecular Formula: C49H52N8O10S
• Molecular Weight: 945.07 g/mol
• Exact Mass: 944.35
• IUPAC Name: 4-(carboxymethoxy)-2-[3-[[1-[[3-[1-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]ethenylamino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-1H-imidazole-5-carboxylic acid
• SMILES: C=C(Nc1cccc(CS(=O)(=O)N2CCC(Nc3cccc(-c4nc(OCC(=O)O)c(C(=O)O)[nH]4)c3)CC2(C)C)c1)N1CCC(c2ccc3c4c(cccc24)C(=O)N3C2CCC(=O)NC2=O)CC1
• InChI: InChI=1S/C49H52N8O10S/c1-28(55-20-17-30(18-21-55)35-13-14-38-42-36(35)11-6-12-37(42)47(62)57(38)39-15-16-40(58)52-45(39)61)50-32-9-4-7-29(23-32)27-68(65,66)56-22-19-34(25-49(56,2)3)51-33-10-5-8-31(24-33)44-53-43(48(63)64)46(54-44)67-26-41(59)60/h4-14,23-24,30,34,39,50-51H,1,15-22,25-27H2,2-3H3,(H,53,54)(H,59,60)(H,63,64)(H,52,58,61)
• InChIKey: NGWAZJKZEUZVRE-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 243.67 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	945.07
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	6
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 4-(carboxymethoxy)-2-[3-[[1-[[3-[1-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]ethenylamino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-1H-imidazole-5-carboxylic acid?

The IUPAC name of 4-(carboxymethoxy)-2-[3-[[1-[[3-[1-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]ethenylamino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-1H-imidazole-5-carboxylic acid (CID 176987873) is 4-(carboxymethoxy)-2-[3-[[1-[[3-[1-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]ethenylamino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-1H-imidazole-5-carboxylic acid.

What is the SMILES notation for 4-(carboxymethoxy)-2-[3-[[1-[[3-[1-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]ethenylamino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-1H-imidazole-5-carboxylic acid?

The canonical SMILES for 4-(carboxymethoxy)-2-[3-[[1-[[3-[1-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]ethenylamino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-1H-imidazole-5-carboxylic acid is C=C(Nc1cccc(CS(=O)(=O)N2CCC(Nc3cccc(-c4nc(OCC(=O)O)c(C(=O)O)[nH]4)c3)CC2(C)C)c1)N1CCC(c2ccc3c4c(cccc24)C(=O)N3C2CCC(=O)NC2=O)CC1.

What is the InChIKey of 4-(carboxymethoxy)-2-[3-[[1-[[3-[1-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]ethenylamino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-1H-imidazole-5-carboxylic acid?

The InChIKey is NGWAZJKZEUZVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H52N8O10S/c1-28(55-20-17-30(18-21-55)35-13-14-38-42-36(35)11-6-12-37(42)47(62)57(38)39-15-16-40(58)52-45(39)61)50-32-9-4-7-29(23-32)27-68(65,66)56-22-19-34(25-49(56,2)3)51-33-10-5-8-31(24-33)44-53-43(48(63)64)46(54-44)67-26-41(59)60/h4-14,23-24,30,34,39,50-51H,1,15-22,25-27H2,2-3H3,(H,53,54)(H,59,60)(H,63,64)(H,52,58,61).

What are the key properties of 4-(carboxymethoxy)-2-[3-[[1-[[3-[1-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]ethenylamino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-1H-imidazole-5-carboxylic acid?

4-(carboxymethoxy)-2-[3-[[1-[[3-[1-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]ethenylamino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-1H-imidazole-5-carboxylic acid has a molecular weight of 945.07 g/mol, XLogP of 6.10, 15 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(carboxymethoxy)-2-[3-[[1-[[3-[1-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]ethenylamino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-1H-imidazole-5-carboxylic acid is sourced from PubChem (CID 176987873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).