3-[5-[2-[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]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]-1-methylpiperidine-2,6-dione

C48H45Cl2N9O7 — CID 171554757

About 3-[5-[2-[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]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]-1-methylpiperidine-2,6-dione

3-[5-[2-[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]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]-1-methylpiperidine-2,6-dione (PubChem CID 171554757) has the molecular formula C48H45Cl2N9O7 and a molecular weight of 930.85 g/mol. Its IUPAC name is 3-[5-[2-[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]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]-1-methylpiperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[2-[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]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]-1-methylpiperidine-2,6-dione
• PubChem CID: 171554757
• Molecular Formula: C48H45Cl2N9O7
• Molecular Weight: 930.85 g/mol
• Exact Mass: 929.28
• IUPAC Name: 3-[5-[2-[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]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]-1-methylpiperidine-2,6-dione
• SMILES: COc1ncc(C(=O)N2CCC(C#Cc3ccc4c(c3)n(C)c(=O)n4C3CCC(=O)N(C)C3=O)CC2)cc1-c1nc2c(n1C(C)C)[C@H](c1ccc(Cl)cc1)N(c1cc(Cl)cn(C)c1=O)C2=O
• InChI: InChI=1S/C48H45Cl2N9O7/c1-26(2)57-41-39(47(64)59(37-23-32(50)25-53(3)45(37)62)40(41)29-10-12-31(49)13-11-29)52-42(57)33-22-30(24-51-43(33)66-6)44(61)56-19-17-27(18-20-56)7-8-28-9-14-34-36(21-28)54(4)48(65)58(34)35-15-16-38(60)55(5)46(35)63/h9-14,21-27,35,40H,15-20H2,1-6H3/t35?,40-/m0/s1
• InChIKey: DNXKOUXTJKCAHT-VPGCJYKLSA-N
• XLogP: 6.17
• TPSA: 166.87 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	930.85
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-[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]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]-1-methylpiperidine-2,6-dione?

The IUPAC name of 3-[5-[2-[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]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]-1-methylpiperidine-2,6-dione (CID 171554757) is 3-[5-[2-[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]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]-1-methylpiperidine-2,6-dione.

What is the SMILES notation for 3-[5-[2-[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]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]-1-methylpiperidine-2,6-dione?

The canonical SMILES for 3-[5-[2-[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]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]-1-methylpiperidine-2,6-dione is COc1ncc(C(=O)N2CCC(C#Cc3ccc4c(c3)n(C)c(=O)n4C3CCC(=O)N(C)C3=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-[5-[2-[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]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]-1-methylpiperidine-2,6-dione?

The InChIKey is DNXKOUXTJKCAHT-VPGCJYKLSA-N. The full InChI is InChI=1S/C48H45Cl2N9O7/c1-26(2)57-41-39(47(64)59(37-23-32(50)25-53(3)45(37)62)40(41)29-10-12-31(49)13-11-29)52-42(57)33-22-30(24-51-43(33)66-6)44(61)56-19-17-27(18-20-56)7-8-28-9-14-34-36(21-28)54(4)48(65)58(34)35-15-16-38(60)55(5)46(35)63/h9-14,21-27,35,40H,15-20H2,1-6H3/t35?,40-/m0/s1.

What are the key properties of 3-[5-[2-[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]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]-1-methylpiperidine-2,6-dione?

3-[5-[2-[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]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]-1-methylpiperidine-2,6-dione has a molecular weight of 930.85 g/mol, XLogP of 6.17, 7 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[2-[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]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]-1-methylpiperidine-2,6-dione is sourced from PubChem (CID 171554757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).