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

C49H46ClFN6O11S2 — CID 177123685

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

3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[2-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-1,3-benzoxazol-6-yl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]-5-fluorophenyl]thiophene-2-carboxylic acid (PubChem CID 177123685) has the molecular formula C49H46ClFN6O11S2 and a molecular weight of 1013.52 g/mol. Its IUPAC name is 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[2-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-1,3-benzoxazol-6-yl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]-5-fluorophenyl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[2-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-1,3-benzoxazol-6-yl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]-5-fluorophenyl]thiophene-2-carboxylic acid
• PubChem CID: 177123685
• Molecular Formula: C49H46ClFN6O11S2
• Molecular Weight: 1013.52 g/mol
• Exact Mass: 1012.23
• IUPAC Name: 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[2-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-1,3-benzoxazol-6-yl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]-5-fluorophenyl]thiophene-2-carboxylic acid
• SMILES: CC1(C)CC(Nc2cc(F)cc(-c3sc(C(=O)O)c(OCC(=O)O)c3Cl)c2)CCN1S(=O)(=O)Cc1ccc2nc(N3CCC(c4ccc5c6c(cccc46)C(=O)N5C4CCC(=O)NC4=O)CC3)oc2c1
• InChI: InChI=1S/C49H46ClFN6O11S2/c1-49(2)22-29(52-30-20-27(19-28(51)21-30)43-41(50)42(67-23-39(59)60)44(69-43)47(63)64)14-17-56(49)70(65,66)24-25-6-8-34-37(18-25)68-48(53-34)55-15-12-26(13-16-55)31-7-9-35-40-32(31)4-3-5-33(40)46(62)57(35)36-10-11-38(58)54-45(36)61/h3-9,18-21,26,29,36,52H,10-17,22-24H2,1-2H3,(H,59,60)(H,63,64)(H,54,58,61)
• InChIKey: JZPQDDQFOYZXSX-UHFFFAOYSA-N
• XLogP: 8.00
• TPSA: 228.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1013.52
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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-[[2-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-1,3-benzoxazol-6-yl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]-5-fluorophenyl]thiophene-2-carboxylic acid?

The IUPAC name of 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[2-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-1,3-benzoxazol-6-yl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]-5-fluorophenyl]thiophene-2-carboxylic acid (CID 177123685) is 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[2-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-1,3-benzoxazol-6-yl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]-5-fluorophenyl]thiophene-2-carboxylic acid.

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

The canonical SMILES for 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[2-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-1,3-benzoxazol-6-yl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]-5-fluorophenyl]thiophene-2-carboxylic acid is CC1(C)CC(Nc2cc(F)cc(-c3sc(C(=O)O)c(OCC(=O)O)c3Cl)c2)CCN1S(=O)(=O)Cc1ccc2nc(N3CCC(c4ccc5c6c(cccc46)C(=O)N5C4CCC(=O)NC4=O)CC3)oc2c1.

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

The InChIKey is JZPQDDQFOYZXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H46ClFN6O11S2/c1-49(2)22-29(52-30-20-27(19-28(51)21-30)43-41(50)42(67-23-39(59)60)44(69-43)47(63)64)14-17-56(49)70(65,66)24-25-6-8-34-37(18-25)68-48(53-34)55-15-12-26(13-16-55)31-7-9-35-40-32(31)4-3-5-33(40)46(62)57(35)36-10-11-38(58)54-45(36)61/h3-9,18-21,26,29,36,52H,10-17,22-24H2,1-2H3,(H,59,60)(H,63,64)(H,54,58,61).

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

3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[2-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-1,3-benzoxazol-6-yl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]-5-fluorophenyl]thiophene-2-carboxylic acid has a molecular weight of 1013.52 g/mol, XLogP of 8.00, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[2-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-1,3-benzoxazol-6-yl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]-5-fluorophenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 177123685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).