3-(carboxymethoxy)-4-chloro-5-[3-[[8-[[3-[[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidine-1-carbonyl]amino]phenyl]methylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]phenyl]thiophene-2-carboxylic acid

C49H47ClN6O11S2 — CID 177123803

About 3-(carboxymethoxy)-4-chloro-5-[3-[[8-[[3-[[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidine-1-carbonyl]amino]phenyl]methylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]phenyl]thiophene-2-carboxylic acid

3-(carboxymethoxy)-4-chloro-5-[3-[[8-[[3-[[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidine-1-carbonyl]amino]phenyl]methylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]phenyl]thiophene-2-carboxylic acid (PubChem CID 177123803) has the molecular formula C49H47ClN6O11S2 and a molecular weight of 995.53 g/mol. Its IUPAC name is 3-(carboxymethoxy)-4-chloro-5-[3-[[8-[[3-[[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidine-1-carbonyl]amino]phenyl]methylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]phenyl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-(carboxymethoxy)-4-chloro-5-[3-[[8-[[3-[[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidine-1-carbonyl]amino]phenyl]methylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]phenyl]thiophene-2-carboxylic acid
• PubChem CID: 177123803
• Molecular Formula: C49H47ClN6O11S2
• Molecular Weight: 995.53 g/mol
• Exact Mass: 994.24
• IUPAC Name: 3-(carboxymethoxy)-4-chloro-5-[3-[[8-[[3-[[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidine-1-carbonyl]amino]phenyl]methylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]phenyl]thiophene-2-carboxylic acid
• SMILES: O=C(O)COc1c(C(=O)O)sc(-c2cccc(NC3CC4CCC(C3)N4S(=O)(=O)Cc3cccc(NC(=O)N4CCC(c5ccc6c7c(cccc57)C(=O)N6C5CCC(=O)NC5=O)CC4)c3)c2)c1Cl
• InChI: InChI=1S/C49H47ClN6O11S2/c50-42-43(67-24-40(58)59)45(48(62)63)68-44(42)28-5-2-7-30(21-28)51-31-22-32-10-11-33(23-31)56(32)69(65,66)25-26-4-1-6-29(20-26)52-49(64)54-18-16-27(17-19-54)34-12-13-37-41-35(34)8-3-9-36(41)47(61)55(37)38-14-15-39(57)53-46(38)60/h1-9,12-13,20-21,27,31-33,38,51H,10-11,14-19,22-25H2,(H,52,64)(H,58,59)(H,62,63)(H,53,57,60)
• InChIKey: VVXUDZUGZPAGLK-UHFFFAOYSA-N
• XLogP: 7.50
• TPSA: 232.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	995.53
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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-[[8-[[3-[[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidine-1-carbonyl]amino]phenyl]methylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]phenyl]thiophene-2-carboxylic acid?

The IUPAC name of 3-(carboxymethoxy)-4-chloro-5-[3-[[8-[[3-[[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidine-1-carbonyl]amino]phenyl]methylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]phenyl]thiophene-2-carboxylic acid (CID 177123803) is 3-(carboxymethoxy)-4-chloro-5-[3-[[8-[[3-[[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidine-1-carbonyl]amino]phenyl]methylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]phenyl]thiophene-2-carboxylic acid.

What is the SMILES notation for 3-(carboxymethoxy)-4-chloro-5-[3-[[8-[[3-[[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidine-1-carbonyl]amino]phenyl]methylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]phenyl]thiophene-2-carboxylic acid?

The canonical SMILES for 3-(carboxymethoxy)-4-chloro-5-[3-[[8-[[3-[[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidine-1-carbonyl]amino]phenyl]methylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]phenyl]thiophene-2-carboxylic acid is O=C(O)COc1c(C(=O)O)sc(-c2cccc(NC3CC4CCC(C3)N4S(=O)(=O)Cc3cccc(NC(=O)N4CCC(c5ccc6c7c(cccc57)C(=O)N6C5CCC(=O)NC5=O)CC4)c3)c2)c1Cl.

What is the InChIKey of 3-(carboxymethoxy)-4-chloro-5-[3-[[8-[[3-[[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidine-1-carbonyl]amino]phenyl]methylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]phenyl]thiophene-2-carboxylic acid?

The InChIKey is VVXUDZUGZPAGLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H47ClN6O11S2/c50-42-43(67-24-40(58)59)45(48(62)63)68-44(42)28-5-2-7-30(21-28)51-31-22-32-10-11-33(23-31)56(32)69(65,66)25-26-4-1-6-29(20-26)52-49(64)54-18-16-27(17-19-54)34-12-13-37-41-35(34)8-3-9-36(41)47(61)55(37)38-14-15-39(57)53-46(38)60/h1-9,12-13,20-21,27,31-33,38,51H,10-11,14-19,22-25H2,(H,52,64)(H,58,59)(H,62,63)(H,53,57,60).

What are the key properties of 3-(carboxymethoxy)-4-chloro-5-[3-[[8-[[3-[[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidine-1-carbonyl]amino]phenyl]methylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]phenyl]thiophene-2-carboxylic acid?

3-(carboxymethoxy)-4-chloro-5-[3-[[8-[[3-[[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidine-1-carbonyl]amino]phenyl]methylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]phenyl]thiophene-2-carboxylic acid has a molecular weight of 995.53 g/mol, XLogP of 7.50, 13 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(carboxymethoxy)-4-chloro-5-[3-[[8-[[3-[[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidine-1-carbonyl]amino]phenyl]methylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 177123803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).