3-[5-[6-[4-[[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]piperidin-1-yl]hexyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C51H61ClN6O6 — CID 170673483

About 3-[5-[6-[4-[[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]piperidin-1-yl]hexyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[5-[6-[4-[[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]piperidin-1-yl]hexyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 170673483) has the molecular formula C51H61ClN6O6 and a molecular weight of 889.54 g/mol. Its IUPAC name is 3-[5-[6-[4-[[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]piperidin-1-yl]hexyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[6-[4-[[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]piperidin-1-yl]hexyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 170673483
• Molecular Formula: C51H61ClN6O6
• Molecular Weight: 889.54 g/mol
• Exact Mass: 888.43
• IUPAC Name: 3-[5-[6-[4-[[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]piperidin-1-yl]hexyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: COc1cc2c(cc1OC(C)C)C(c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCN(CCCCCCc4ccc5c(c4)n(C)c(=O)n5C4CCC(=O)NC4=O)CC3)cc1)C(=O)C2
• InChI: InChI=1S/C51H61ClN6O6/c1-33(2)64-46-31-41-37(29-45(46)63-5)30-48(60)57(49(41)36-12-14-38(52)15-13-36)40-18-16-39(17-19-40)54(3)32-35-23-26-56(27-24-35)25-9-7-6-8-10-34-11-20-42-44(28-34)55(4)51(62)58(42)43-21-22-47(59)53-50(43)61/h11-20,28-29,31,33,35,43,49H,6-10,21-27,30,32H2,1-5H3,(H,53,59,61)
• InChIKey: ASZUXIKVHVEYCG-UHFFFAOYSA-N
• XLogP: 8.40
• TPSA: 118.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	889.54
LogP ≤ 5	8.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[6-[4-[[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]piperidin-1-yl]hexyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[6-[4-[[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]piperidin-1-yl]hexyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 170673483) is 3-[5-[6-[4-[[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]piperidin-1-yl]hexyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[6-[4-[[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]piperidin-1-yl]hexyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[6-[4-[[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]piperidin-1-yl]hexyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is COc1cc2c(cc1OC(C)C)C(c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCN(CCCCCCc4ccc5c(c4)n(C)c(=O)n5C4CCC(=O)NC4=O)CC3)cc1)C(=O)C2.

What is the InChIKey of 3-[5-[6-[4-[[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]piperidin-1-yl]hexyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is ASZUXIKVHVEYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H61ClN6O6/c1-33(2)64-46-31-41-37(29-45(46)63-5)30-48(60)57(49(41)36-12-14-38(52)15-13-36)40-18-16-39(17-19-40)54(3)32-35-23-26-56(27-24-35)25-9-7-6-8-10-34-11-20-42-44(28-34)55(4)51(62)58(42)43-21-22-47(59)53-50(43)61/h11-20,28-29,31,33,35,43,49H,6-10,21-27,30,32H2,1-5H3,(H,53,59,61).

What are the key properties of 3-[5-[6-[4-[[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]piperidin-1-yl]hexyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

3-[5-[6-[4-[[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]piperidin-1-yl]hexyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 889.54 g/mol, XLogP of 8.40, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[6-[4-[[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]piperidin-1-yl]hexyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 170673483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).