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

C49H47ClN8O10S2 — CID 177123914

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

3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[3-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]pyrido[2,3-c]pyridazin-6-yl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid (PubChem CID 177123914) has the molecular formula C49H47ClN8O10S2 and a molecular weight of 1007.55 g/mol. Its IUPAC name is 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[3-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]pyrido[2,3-c]pyridazin-6-yl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[3-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]pyrido[2,3-c]pyridazin-6-yl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid
• PubChem CID: 177123914
• Molecular Formula: C49H47ClN8O10S2
• Molecular Weight: 1007.55 g/mol
• Exact Mass: 1006.25
• IUPAC Name: 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[3-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]pyrido[2,3-c]pyridazin-6-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)Cc1cnc2nnc(N3CCC(c4ccc5c6c(cccc46)C(=O)N5C4CCC(=O)NC4=O)CC3)cc2c1
• InChI: InChI=1S/C49H47ClN8O10S2/c1-49(2)22-31(52-30-6-3-5-28(20-30)43-41(50)42(68-24-39(60)61)44(69-43)48(64)65)15-18-57(49)70(66,67)25-26-19-29-21-37(54-55-45(29)51-23-26)56-16-13-27(14-17-56)32-9-10-35-40-33(32)7-4-8-34(40)47(63)58(35)36-11-12-38(59)53-46(36)62/h3-10,19-21,23,27,31,36,52H,11-18,22,24-25H2,1-2H3,(H,60,61)(H,64,65)(H,53,59,62)
• InChIKey: GKPZAQYLUCCRDT-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 241.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1007.55
LogP ≤ 5	7.06
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-[[3-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]pyrido[2,3-c]pyridazin-6-yl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid?

The IUPAC name of 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[3-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]pyrido[2,3-c]pyridazin-6-yl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid (CID 177123914) is 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[3-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]pyrido[2,3-c]pyridazin-6-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-[[3-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]pyrido[2,3-c]pyridazin-6-yl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid?

The canonical SMILES for 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[3-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]pyrido[2,3-c]pyridazin-6-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)Cc1cnc2nnc(N3CCC(c4ccc5c6c(cccc46)C(=O)N5C4CCC(=O)NC4=O)CC3)cc2c1.

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

The InChIKey is GKPZAQYLUCCRDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H47ClN8O10S2/c1-49(2)22-31(52-30-6-3-5-28(20-30)43-41(50)42(68-24-39(60)61)44(69-43)48(64)65)15-18-57(49)70(66,67)25-26-19-29-21-37(54-55-45(29)51-23-26)56-16-13-27(14-17-56)32-9-10-35-40-33(32)7-4-8-34(40)47(63)58(35)36-11-12-38(59)53-46(36)62/h3-10,19-21,23,27,31,36,52H,11-18,22,24-25H2,1-2H3,(H,60,61)(H,64,65)(H,53,59,62).

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

3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[3-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]pyrido[2,3-c]pyridazin-6-yl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid has a molecular weight of 1007.55 g/mol, XLogP of 7.06, 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-[[3-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]piperidin-1-yl]pyrido[2,3-c]pyridazin-6-yl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 177123914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).