3-[4-[[1-[5-[(4S)-5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-6-methoxypyridine-3-carbonyl]piperidin-4-yl]methoxy]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C46H45Cl2N9O8 — CID 171554984

About 3-[4-[[1-[5-[(4S)-5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-6-methoxypyridine-3-carbonyl]piperidin-4-yl]methoxy]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[4-[[1-[5-[(4S)-5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-6-methoxypyridine-3-carbonyl]piperidin-4-yl]methoxy]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 171554984) has the molecular formula C46H45Cl2N9O8 and a molecular weight of 922.83 g/mol. Its IUPAC name is 3-[4-[[1-[5-[(4S)-5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-6-methoxypyridine-3-carbonyl]piperidin-4-yl]methoxy]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[[1-[5-[(4S)-5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-6-methoxypyridine-3-carbonyl]piperidin-4-yl]methoxy]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 171554984
• Molecular Formula: C46H45Cl2N9O8
• Molecular Weight: 922.83 g/mol
• Exact Mass: 921.28
• IUPAC Name: 3-[4-[[1-[5-[(4S)-5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-6-methoxypyridine-3-carbonyl]piperidin-4-yl]methoxy]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: COc1ncc(C(=O)N2CCC(COc3cccc4c3n(C)c(=O)n4C3CCC(=O)NC3=O)CC2)cc1-c1nc2c(n1C(C)C)[C@H](c1ccc(Cl)cc1)N(c1cc(Cl)cn(C)c1=O)C2=O
• InChI: InChI=1S/C46H45Cl2N9O8/c1-24(2)55-39-36(45(62)57(33-20-29(48)22-52(3)44(33)61)37(39)26-9-11-28(47)12-10-26)51-40(55)30-19-27(21-49-42(30)64-5)43(60)54-17-15-25(16-18-54)23-65-34-8-6-7-31-38(34)53(4)46(63)56(31)32-13-14-35(58)50-41(32)59/h6-12,19-22,24-25,32,37H,13-18,23H2,1-5H3,(H,50,58,59)/t32?,37-/m0/s1
• InChIKey: TYVCPALNFPYPAD-SLXAZOFISA-N
• XLogP: 5.85
• TPSA: 184.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	922.83
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
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-[4-[[1-[5-[(4S)-5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-6-methoxypyridine-3-carbonyl]piperidin-4-yl]methoxy]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[[1-[5-[(4S)-5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-6-methoxypyridine-3-carbonyl]piperidin-4-yl]methoxy]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 171554984) is 3-[4-[[1-[5-[(4S)-5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-6-methoxypyridine-3-carbonyl]piperidin-4-yl]methoxy]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[[1-[5-[(4S)-5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-6-methoxypyridine-3-carbonyl]piperidin-4-yl]methoxy]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[[1-[5-[(4S)-5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-6-methoxypyridine-3-carbonyl]piperidin-4-yl]methoxy]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is COc1ncc(C(=O)N2CCC(COc3cccc4c3n(C)c(=O)n4C3CCC(=O)NC3=O)CC2)cc1-c1nc2c(n1C(C)C)[C@H](c1ccc(Cl)cc1)N(c1cc(Cl)cn(C)c1=O)C2=O.

What is the InChIKey of 3-[4-[[1-[5-[(4S)-5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-6-methoxypyridine-3-carbonyl]piperidin-4-yl]methoxy]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is TYVCPALNFPYPAD-SLXAZOFISA-N. The full InChI is InChI=1S/C46H45Cl2N9O8/c1-24(2)55-39-36(45(62)57(33-20-29(48)22-52(3)44(33)61)37(39)26-9-11-28(47)12-10-26)51-40(55)30-19-27(21-49-42(30)64-5)43(60)54-17-15-25(16-18-54)23-65-34-8-6-7-31-38(34)53(4)46(63)56(31)32-13-14-35(58)50-41(32)59/h6-12,19-22,24-25,32,37H,13-18,23H2,1-5H3,(H,50,58,59)/t32?,37-/m0/s1.

What are the key properties of 3-[4-[[1-[5-[(4S)-5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-6-methoxypyridine-3-carbonyl]piperidin-4-yl]methoxy]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

3-[4-[[1-[5-[(4S)-5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-6-methoxypyridine-3-carbonyl]piperidin-4-yl]methoxy]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 922.83 g/mol, XLogP of 5.85, 10 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[1-[5-[(4S)-5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-6-methoxypyridine-3-carbonyl]piperidin-4-yl]methoxy]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 171554984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).