3-(carboxymethoxy)-4-chloro-5-[3-[[2-[[2-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-1,3-benzoxazol-5-yl]methylsulfonyl]-2-azabicyclo[2.2.2]octan-5-yl]amino]phenyl]thiophene-2-carboxylic acid

C49H45ClN6O11S2 — CID 177123751

About 3-(carboxymethoxy)-4-chloro-5-[3-[[2-[[2-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-1,3-benzoxazol-5-yl]methylsulfonyl]-2-azabicyclo[2.2.2]octan-5-yl]amino]phenyl]thiophene-2-carboxylic acid

3-(carboxymethoxy)-4-chloro-5-[3-[[2-[[2-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-1,3-benzoxazol-5-yl]methylsulfonyl]-2-azabicyclo[2.2.2]octan-5-yl]amino]phenyl]thiophene-2-carboxylic acid (PubChem CID 177123751) has the molecular formula C49H45ClN6O11S2 and a molecular weight of 993.52 g/mol. Its IUPAC name is 3-(carboxymethoxy)-4-chloro-5-[3-[[2-[[2-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-1,3-benzoxazol-5-yl]methylsulfonyl]-2-azabicyclo[2.2.2]octan-5-yl]amino]phenyl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-(carboxymethoxy)-4-chloro-5-[3-[[2-[[2-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-1,3-benzoxazol-5-yl]methylsulfonyl]-2-azabicyclo[2.2.2]octan-5-yl]amino]phenyl]thiophene-2-carboxylic acid
• PubChem CID: 177123751
• Molecular Formula: C49H45ClN6O11S2
• Molecular Weight: 993.52 g/mol
• Exact Mass: 992.23
• IUPAC Name: 3-(carboxymethoxy)-4-chloro-5-[3-[[2-[[2-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-1,3-benzoxazol-5-yl]methylsulfonyl]-2-azabicyclo[2.2.2]octan-5-yl]amino]phenyl]thiophene-2-carboxylic acid
• SMILES: O=C(O)COc1c(C(=O)O)sc(-c2cccc(NC3CC4CCC3CN4S(=O)(=O)Cc3ccc4oc(N5CCC(c6ccc7c8c(cccc68)C(=O)N7C6CCC(=O)NC6=O)CC5)nc4c3)c2)c1Cl
• InChI: InChI=1S/C49H45ClN6O11S2/c50-42-43(66-23-40(58)59)45(48(62)63)68-44(42)27-3-1-4-29(20-27)51-34-21-30-9-8-28(34)22-55(30)69(64,65)24-25-7-13-38-35(19-25)52-49(67-38)54-17-15-26(16-18-54)31-10-11-36-41-32(31)5-2-6-33(41)47(61)56(36)37-12-14-39(57)53-46(37)60/h1-7,10-11,13,19-20,26,28,30,34,37,51H,8-9,12,14-18,21-24H2,(H,58,59)(H,62,63)(H,53,57,60)
• InChIKey: NYVBTVKQZLIOAT-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 228.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	993.52
LogP ≤ 5	7.47
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-[[2-[[2-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-1,3-benzoxazol-5-yl]methylsulfonyl]-2-azabicyclo[2.2.2]octan-5-yl]amino]phenyl]thiophene-2-carboxylic acid?

The IUPAC name of 3-(carboxymethoxy)-4-chloro-5-[3-[[2-[[2-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-1,3-benzoxazol-5-yl]methylsulfonyl]-2-azabicyclo[2.2.2]octan-5-yl]amino]phenyl]thiophene-2-carboxylic acid (CID 177123751) is 3-(carboxymethoxy)-4-chloro-5-[3-[[2-[[2-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-1,3-benzoxazol-5-yl]methylsulfonyl]-2-azabicyclo[2.2.2]octan-5-yl]amino]phenyl]thiophene-2-carboxylic acid.

What is the SMILES notation for 3-(carboxymethoxy)-4-chloro-5-[3-[[2-[[2-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-1,3-benzoxazol-5-yl]methylsulfonyl]-2-azabicyclo[2.2.2]octan-5-yl]amino]phenyl]thiophene-2-carboxylic acid?

The canonical SMILES for 3-(carboxymethoxy)-4-chloro-5-[3-[[2-[[2-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-1,3-benzoxazol-5-yl]methylsulfonyl]-2-azabicyclo[2.2.2]octan-5-yl]amino]phenyl]thiophene-2-carboxylic acid is O=C(O)COc1c(C(=O)O)sc(-c2cccc(NC3CC4CCC3CN4S(=O)(=O)Cc3ccc4oc(N5CCC(c6ccc7c8c(cccc68)C(=O)N7C6CCC(=O)NC6=O)CC5)nc4c3)c2)c1Cl.

What is the InChIKey of 3-(carboxymethoxy)-4-chloro-5-[3-[[2-[[2-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-1,3-benzoxazol-5-yl]methylsulfonyl]-2-azabicyclo[2.2.2]octan-5-yl]amino]phenyl]thiophene-2-carboxylic acid?

The InChIKey is NYVBTVKQZLIOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H45ClN6O11S2/c50-42-43(66-23-40(58)59)45(48(62)63)68-44(42)27-3-1-4-29(20-27)51-34-21-30-9-8-28(34)22-55(30)69(64,65)24-25-7-13-38-35(19-25)52-49(67-38)54-17-15-26(16-18-54)31-10-11-36-41-32(31)5-2-6-33(41)47(61)56(36)37-12-14-39(57)53-46(37)60/h1-7,10-11,13,19-20,26,28,30,34,37,51H,8-9,12,14-18,21-24H2,(H,58,59)(H,62,63)(H,53,57,60).

What are the key properties of 3-(carboxymethoxy)-4-chloro-5-[3-[[2-[[2-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-1,3-benzoxazol-5-yl]methylsulfonyl]-2-azabicyclo[2.2.2]octan-5-yl]amino]phenyl]thiophene-2-carboxylic acid?

3-(carboxymethoxy)-4-chloro-5-[3-[[2-[[2-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-1,3-benzoxazol-5-yl]methylsulfonyl]-2-azabicyclo[2.2.2]octan-5-yl]amino]phenyl]thiophene-2-carboxylic acid has a molecular weight of 993.52 g/mol, XLogP of 7.47, 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-[[2-[[2-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]-1,3-benzoxazol-5-yl]methylsulfonyl]-2-azabicyclo[2.2.2]octan-5-yl]amino]phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 177123751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).