3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[6-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid

C48H47ClN8O10S2 — CID 177123860

About 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[6-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid

3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[6-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid (PubChem CID 177123860) has the molecular formula C48H47ClN8O10S2 and a molecular weight of 995.54 g/mol. Its IUPAC name is 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[6-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[6-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid
• PubChem CID: 177123860
• Molecular Formula: C48H47ClN8O10S2
• Molecular Weight: 995.54 g/mol
• Exact Mass: 994.25
• IUPAC Name: 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[6-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid
• SMILES: CC1(C)CC(Nc2cccc(-c3sc(C(=O)O)c(OCC(=O)O)c3Cl)c2)CCN1S(=O)(=O)Cc1ncc2cc(N3CCC(c4ccc5c6c(cccc46)C(=O)N5C4CCC(=O)NC4=O)CC3)cn2n1
• InChI: InChI=1S/C48H47ClN8O10S2/c1-48(2)21-29(51-28-6-3-5-27(19-28)43-41(49)42(67-24-39(59)60)44(68-43)47(63)64)15-18-56(48)69(65,66)25-37-50-22-30-20-31(23-55(30)53-37)54-16-13-26(14-17-54)32-9-10-35-40-33(32)7-4-8-34(40)46(62)57(35)36-11-12-38(58)52-45(36)61/h3-10,19-20,22-23,26,29,36,51H,11-18,21,24-25H2,1-2H3,(H,59,60)(H,63,64)(H,52,58,61)
• InChIKey: CLOPKSDLSVCCDX-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 233.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	995.54
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[6-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid?

The IUPAC name of 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[6-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid (CID 177123860) is 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[6-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid.

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

The canonical SMILES for 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[6-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid is CC1(C)CC(Nc2cccc(-c3sc(C(=O)O)c(OCC(=O)O)c3Cl)c2)CCN1S(=O)(=O)Cc1ncc2cc(N3CCC(c4ccc5c6c(cccc46)C(=O)N5C4CCC(=O)NC4=O)CC3)cn2n1.

What is the InChIKey of 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[6-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid?

The InChIKey is CLOPKSDLSVCCDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H47ClN8O10S2/c1-48(2)21-29(51-28-6-3-5-27(19-28)43-41(49)42(67-24-39(59)60)44(68-43)47(63)64)15-18-56(48)69(65,66)25-37-50-22-30-20-31(23-55(30)53-37)54-16-13-26(14-17-54)32-9-10-35-40-33(32)7-4-8-34(40)46(62)57(35)36-11-12-38(58)52-45(36)61/h3-10,19-20,22-23,26,29,36,51H,11-18,21,24-25H2,1-2H3,(H,59,60)(H,63,64)(H,52,58,61).

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

3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[6-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid has a molecular weight of 995.54 g/mol, XLogP of 6.76, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[6-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 177123860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).