3-[4-[[1-[4-[4-[(15R)-5-[6-[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]piperazin-1-yl]-3-pyridinyl]-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-9-yl]-6-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-2-yl)pyrimidin-2-yl]phenyl]piperidin-4-yl]methoxy]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C76H73N17O9S — CID 175617678

About 3-[4-[[1-[4-[4-[(15R)-5-[6-[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]piperazin-1-yl]-3-pyridinyl]-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-9-yl]-6-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-2-yl)pyrimidin-2-yl]phenyl]piperidin-4-yl]methoxy]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[4-[[1-[4-[4-[(15R)-5-[6-[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]piperazin-1-yl]-3-pyridinyl]-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-9-yl]-6-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-2-yl)pyrimidin-2-yl]phenyl]piperidin-4-yl]methoxy]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 175617678) has the molecular formula C76H73N17O9S and a molecular weight of 1400.60 g/mol. Its IUPAC name is 3-[4-[[1-[4-[4-[(15R)-5-[6-[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]piperazin-1-yl]-3-pyridinyl]-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-9-yl]-6-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-2-yl)pyrimidin-2-yl]phenyl]piperidin-4-yl]methoxy]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[[1-[4-[4-[(15R)-5-[6-[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]piperazin-1-yl]-3-pyridinyl]-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-9-yl]-6-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-2-yl)pyrimidin-2-yl]phenyl]piperidin-4-yl]methoxy]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 175617678
• Molecular Formula: C76H73N17O9S
• Molecular Weight: 1400.60 g/mol
• Exact Mass: 1399.55
• IUPAC Name: 3-[4-[[1-[4-[4-[(15R)-5-[6-[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]piperazin-1-yl]-3-pyridinyl]-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-9-yl]-6-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-2-yl)pyrimidin-2-yl]phenyl]piperidin-4-yl]methoxy]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: C[C@@H]1CNc2c(sc3c(-c4cc(-c5cc6c([nH]5)C5(CC5)CNC6=O)nc(-c5ccc(N6CCC(COc7cccc8c7n(C)c(=O)n8C7CCC(=O)NC7=O)CC6)cc5)n4)cc4nc(-c5ccc(N6CCN(Cc7ccc8c(c7)n(C)c(=O)n8C7CCC(=O)NC7=O)CC6)nc5)ccc4c23)C(=O)N1
• InChI: InChI=1S/C76H73N17O9S/c1-40-35-78-64-63-46-13-14-49(44-10-18-60(77-36-44)91-29-27-89(28-30-91)37-42-7-15-54-58(31-42)87(2)74(100)92(54)56-16-19-61(94)85-71(56)97)81-50(46)32-47(66(63)103-67(64)73(99)80-40)51-34-53(52-33-48-68(82-52)76(23-24-76)39-79-70(48)96)84-69(83-51)43-8-11-45(12-9-43)90-25-21-41(22-26-90)38-102-59-6-4-5-55-65(59)88(3)75(101)93(55)57-17-20-62(95)86-72(57)98/h4-15,18,31-34,36,40-41,56-57,78,82H,16-17,19-30,35,37-39H2,1-3H3,(H,79,96)(H,80,99)(H,85,94,97)(H,86,95,98)/t40-,56?,57?/m1/s1
• InChIKey: WGRYDMGDOXGIAU-VDHFPNRSSA-N
• XLogP: 7.83
• TPSA: 302.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 13
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1400.60
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[1-[4-[4-[(15R)-5-[6-[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]piperazin-1-yl]-3-pyridinyl]-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-9-yl]-6-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-2-yl)pyrimidin-2-yl]phenyl]piperidin-4-yl]methoxy]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[[1-[4-[4-[(15R)-5-[6-[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]piperazin-1-yl]-3-pyridinyl]-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-9-yl]-6-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-2-yl)pyrimidin-2-yl]phenyl]piperidin-4-yl]methoxy]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 175617678) is 3-[4-[[1-[4-[4-[(15R)-5-[6-[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]piperazin-1-yl]-3-pyridinyl]-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-9-yl]-6-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-2-yl)pyrimidin-2-yl]phenyl]piperidin-4-yl]methoxy]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[[1-[4-[4-[(15R)-5-[6-[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]piperazin-1-yl]-3-pyridinyl]-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-9-yl]-6-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-2-yl)pyrimidin-2-yl]phenyl]piperidin-4-yl]methoxy]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[[1-[4-[4-[(15R)-5-[6-[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]piperazin-1-yl]-3-pyridinyl]-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-9-yl]-6-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-2-yl)pyrimidin-2-yl]phenyl]piperidin-4-yl]methoxy]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is C[C@@H]1CNc2c(sc3c(-c4cc(-c5cc6c([nH]5)C5(CC5)CNC6=O)nc(-c5ccc(N6CCC(COc7cccc8c7n(C)c(=O)n8C7CCC(=O)NC7=O)CC6)cc5)n4)cc4nc(-c5ccc(N6CCN(Cc7ccc8c(c7)n(C)c(=O)n8C7CCC(=O)NC7=O)CC6)nc5)ccc4c23)C(=O)N1.

What is the InChIKey of 3-[4-[[1-[4-[4-[(15R)-5-[6-[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]piperazin-1-yl]-3-pyridinyl]-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-9-yl]-6-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-2-yl)pyrimidin-2-yl]phenyl]piperidin-4-yl]methoxy]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is WGRYDMGDOXGIAU-VDHFPNRSSA-N. The full InChI is InChI=1S/C76H73N17O9S/c1-40-35-78-64-63-46-13-14-49(44-10-18-60(77-36-44)91-29-27-89(28-30-91)37-42-7-15-54-58(31-42)87(2)74(100)92(54)56-16-19-61(94)85-71(56)97)81-50(46)32-47(66(63)103-67(64)73(99)80-40)51-34-53(52-33-48-68(82-52)76(23-24-76)39-79-70(48)96)84-69(83-51)43-8-11-45(12-9-43)90-25-21-41(22-26-90)38-102-59-6-4-5-55-65(59)88(3)75(101)93(55)57-17-20-62(95)86-72(57)98/h4-15,18,31-34,36,40-41,56-57,78,82H,16-17,19-30,35,37-39H2,1-3H3,(H,79,96)(H,80,99)(H,85,94,97)(H,86,95,98)/t40-,56?,57?/m1/s1.

What are the key properties of 3-[4-[[1-[4-[4-[(15R)-5-[6-[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]piperazin-1-yl]-3-pyridinyl]-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-9-yl]-6-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-2-yl)pyrimidin-2-yl]phenyl]piperidin-4-yl]methoxy]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

3-[4-[[1-[4-[4-[(15R)-5-[6-[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]piperazin-1-yl]-3-pyridinyl]-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-9-yl]-6-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-2-yl)pyrimidin-2-yl]phenyl]piperidin-4-yl]methoxy]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 1400.60 g/mol, XLogP of 7.83, 13 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[1-[4-[4-[(15R)-5-[6-[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]piperazin-1-yl]-3-pyridinyl]-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-9-yl]-6-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-2-yl)pyrimidin-2-yl]phenyl]piperidin-4-yl]methoxy]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 175617678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).