3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[2-[7-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]-1,3-benzoxazol-5-yl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid

C50H47ClN6O12S2 — CID 177123722

About 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[2-[7-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]-1,3-benzoxazol-5-yl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid

3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[2-[7-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]-1,3-benzoxazol-5-yl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid (PubChem CID 177123722) has the molecular formula C50H47ClN6O12S2 and a molecular weight of 1023.54 g/mol. Its IUPAC name is 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[2-[7-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]-1,3-benzoxazol-5-yl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[2-[7-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]-1,3-benzoxazol-5-yl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid
• PubChem CID: 177123722
• Molecular Formula: C50H47ClN6O12S2
• Molecular Weight: 1023.54 g/mol
• Exact Mass: 1022.24
• IUPAC Name: 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[2-[7-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]-1,3-benzoxazol-5-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)Cc1ccc2oc(N3CC4OCC3CC4c3ccc4c5c(cccc35)C(=O)N4C3CCC(=O)NC3=O)nc2c1
• InChI: InChI=1S/C50H47ClN6O12S2/c1-50(2)20-28(52-27-6-3-5-26(18-27)44-42(51)43(68-23-40(59)60)45(70-44)48(63)64)15-16-56(50)71(65,66)24-25-9-13-37-34(17-25)53-49(69-37)55-21-38-33(19-29(55)22-67-38)30-10-11-35-41-31(30)7-4-8-32(41)47(62)57(35)36-12-14-39(58)54-46(36)61/h3-11,13,17-18,28-29,33,36,38,52H,12,14-16,19-24H2,1-2H3,(H,59,60)(H,63,64)(H,54,58,61)
• InChIKey: RWRFBXXFCRDYDH-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 238.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1023.54
LogP ≤ 5	7.24
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-[[2-[7-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]-1,3-benzoxazol-5-yl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid?

The IUPAC name of 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[2-[7-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]-1,3-benzoxazol-5-yl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid (CID 177123722) is 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[2-[7-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]-1,3-benzoxazol-5-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-[[2-[7-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]-1,3-benzoxazol-5-yl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid?

The canonical SMILES for 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[2-[7-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]-1,3-benzoxazol-5-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)Cc1ccc2oc(N3CC4OCC3CC4c3ccc4c5c(cccc35)C(=O)N4C3CCC(=O)NC3=O)nc2c1.

What is the InChIKey of 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[2-[7-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]-1,3-benzoxazol-5-yl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid?

The InChIKey is RWRFBXXFCRDYDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H47ClN6O12S2/c1-50(2)20-28(52-27-6-3-5-26(18-27)44-42(51)43(68-23-40(59)60)45(70-44)48(63)64)15-16-56(50)71(65,66)24-25-9-13-37-34(17-25)53-49(69-37)55-21-38-33(19-29(55)22-67-38)30-10-11-35-41-31(30)7-4-8-32(41)47(62)57(35)36-12-14-39(58)54-46(36)61/h3-11,13,17-18,28-29,33,36,38,52H,12,14-16,19-24H2,1-2H3,(H,59,60)(H,63,64)(H,54,58,61).

What are the key properties of 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[2-[7-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]-1,3-benzoxazol-5-yl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid?

3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[2-[7-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]-1,3-benzoxazol-5-yl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid has a molecular weight of 1023.54 g/mol, XLogP of 7.24, 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-[[2-[7-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]-1,3-benzoxazol-5-yl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 177123722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).