3-(carboxymethoxy)-5-[3-[[4-[[3-[[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidine-1-carbonyl]amino]phenyl]methylsulfonyl]-4-azadispiro[2.1.25.33]decan-9-yl]amino]phenyl]-4-fluorothiophene-2-carboxylic acid

C51H49FN6O11S2 — CID 177123769

About 3-(carboxymethoxy)-5-[3-[[4-[[3-[[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidine-1-carbonyl]amino]phenyl]methylsulfonyl]-4-azadispiro[2.1.25.33]decan-9-yl]amino]phenyl]-4-fluorothiophene-2-carboxylic acid

3-(carboxymethoxy)-5-[3-[[4-[[3-[[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidine-1-carbonyl]amino]phenyl]methylsulfonyl]-4-azadispiro[2.1.25.33]decan-9-yl]amino]phenyl]-4-fluorothiophene-2-carboxylic acid (PubChem CID 177123769) has the molecular formula C51H49FN6O11S2 and a molecular weight of 1005.12 g/mol. Its IUPAC name is 3-(carboxymethoxy)-5-[3-[[4-[[3-[[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidine-1-carbonyl]amino]phenyl]methylsulfonyl]-4-azadispiro[2.1.25.33]decan-9-yl]amino]phenyl]-4-fluorothiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-(carboxymethoxy)-5-[3-[[4-[[3-[[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidine-1-carbonyl]amino]phenyl]methylsulfonyl]-4-azadispiro[2.1.25.33]decan-9-yl]amino]phenyl]-4-fluorothiophene-2-carboxylic acid
• PubChem CID: 177123769
• Molecular Formula: C51H49FN6O11S2
• Molecular Weight: 1005.12 g/mol
• Exact Mass: 1004.29
• IUPAC Name: 3-(carboxymethoxy)-5-[3-[[4-[[3-[[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidine-1-carbonyl]amino]phenyl]methylsulfonyl]-4-azadispiro[2.1.25.33]decan-9-yl]amino]phenyl]-4-fluorothiophene-2-carboxylic acid
• SMILES: O=C(O)COc1c(C(=O)O)sc(-c2cccc(NC3CC4(CC4)N(S(=O)(=O)Cc4cccc(NC(=O)N5CCC(c6ccc7c8c(cccc68)C(=O)N7C6CCC(=O)NC6=O)CC5)c4)C4(CC4)C3)c2)c1F
• InChI: InChI=1S/C51H49FN6O11S2/c52-42-43(69-26-40(60)61)45(48(64)65)70-44(42)30-5-2-7-32(23-30)53-33-24-50(16-17-50)58(51(25-33)18-19-51)71(67,68)27-28-4-1-6-31(22-28)54-49(66)56-20-14-29(15-21-56)34-10-11-37-41-35(34)8-3-9-36(41)47(63)57(37)38-12-13-39(59)55-46(38)62/h1-11,22-23,29,33,38,53H,12-21,24-27H2,(H,54,66)(H,60,61)(H,64,65)(H,55,59,62)
• InChIKey: KTJUETONYKYMTE-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 232.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1005.12
LogP ≤ 5	7.52
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)-5-[3-[[4-[[3-[[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidine-1-carbonyl]amino]phenyl]methylsulfonyl]-4-azadispiro[2.1.25.33]decan-9-yl]amino]phenyl]-4-fluorothiophene-2-carboxylic acid?

The IUPAC name of 3-(carboxymethoxy)-5-[3-[[4-[[3-[[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidine-1-carbonyl]amino]phenyl]methylsulfonyl]-4-azadispiro[2.1.25.33]decan-9-yl]amino]phenyl]-4-fluorothiophene-2-carboxylic acid (CID 177123769) is 3-(carboxymethoxy)-5-[3-[[4-[[3-[[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidine-1-carbonyl]amino]phenyl]methylsulfonyl]-4-azadispiro[2.1.25.33]decan-9-yl]amino]phenyl]-4-fluorothiophene-2-carboxylic acid.

What is the SMILES notation for 3-(carboxymethoxy)-5-[3-[[4-[[3-[[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidine-1-carbonyl]amino]phenyl]methylsulfonyl]-4-azadispiro[2.1.25.33]decan-9-yl]amino]phenyl]-4-fluorothiophene-2-carboxylic acid?

The canonical SMILES for 3-(carboxymethoxy)-5-[3-[[4-[[3-[[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidine-1-carbonyl]amino]phenyl]methylsulfonyl]-4-azadispiro[2.1.25.33]decan-9-yl]amino]phenyl]-4-fluorothiophene-2-carboxylic acid is O=C(O)COc1c(C(=O)O)sc(-c2cccc(NC3CC4(CC4)N(S(=O)(=O)Cc4cccc(NC(=O)N5CCC(c6ccc7c8c(cccc68)C(=O)N7C6CCC(=O)NC6=O)CC5)c4)C4(CC4)C3)c2)c1F.

What is the InChIKey of 3-(carboxymethoxy)-5-[3-[[4-[[3-[[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidine-1-carbonyl]amino]phenyl]methylsulfonyl]-4-azadispiro[2.1.25.33]decan-9-yl]amino]phenyl]-4-fluorothiophene-2-carboxylic acid?

The InChIKey is KTJUETONYKYMTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H49FN6O11S2/c52-42-43(69-26-40(60)61)45(48(64)65)70-44(42)30-5-2-7-32(23-30)53-33-24-50(16-17-50)58(51(25-33)18-19-51)71(67,68)27-28-4-1-6-31(22-28)54-49(66)56-20-14-29(15-21-56)34-10-11-37-41-35(34)8-3-9-36(41)47(63)57(37)38-12-13-39(59)55-46(38)62/h1-11,22-23,29,33,38,53H,12-21,24-27H2,(H,54,66)(H,60,61)(H,64,65)(H,55,59,62).

What are the key properties of 3-(carboxymethoxy)-5-[3-[[4-[[3-[[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidine-1-carbonyl]amino]phenyl]methylsulfonyl]-4-azadispiro[2.1.25.33]decan-9-yl]amino]phenyl]-4-fluorothiophene-2-carboxylic acid?

3-(carboxymethoxy)-5-[3-[[4-[[3-[[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidine-1-carbonyl]amino]phenyl]methylsulfonyl]-4-azadispiro[2.1.25.33]decan-9-yl]amino]phenyl]-4-fluorothiophene-2-carboxylic acid has a molecular weight of 1005.12 g/mol, XLogP of 7.52, 13 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(carboxymethoxy)-5-[3-[[4-[[3-[[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidine-1-carbonyl]amino]phenyl]methylsulfonyl]-4-azadispiro[2.1.25.33]decan-9-yl]amino]phenyl]-4-fluorothiophene-2-carboxylic acid is sourced from PubChem (CID 177123769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).