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

C48H53ClN6O7 — CID 176612083

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

3-[5-[3-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]piperidin-1-yl]-3-oxopropyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 176612083) has the molecular formula C48H53ClN6O7 and a molecular weight of 861.44 g/mol. Its IUPAC name is 3-[5-[3-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]piperidin-1-yl]-3-oxopropyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[3-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]piperidin-1-yl]-3-oxopropyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 176612083
• Molecular Formula: C48H53ClN6O7
• Molecular Weight: 861.44 g/mol
• Exact Mass: 860.37
• IUPAC Name: 3-[5-[3-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]piperidin-1-yl]-3-oxopropyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCN(C(=O)CCc4ccc5c(c4)n(C)c(=O)n5C4CCC(=O)NC4=O)CC3)cc1)C(=O)C2
• InChI: InChI=1S/C48H53ClN6O7/c1-29(2)62-42-27-37-33(25-41(42)61-5)26-45(58)54(46(37)32-8-10-34(49)11-9-32)36-14-12-35(13-15-36)51(3)28-31-20-22-53(23-21-31)44(57)19-7-30-6-16-38-40(24-30)52(4)48(60)55(38)39-17-18-43(56)50-47(39)59/h6,8-16,24-25,27,29,31,39,46H,7,17-23,26,28H2,1-5H3,(H,50,56,59)/t39?,46-/m0/s1
• InChIKey: ICNQPTGBRLDCLP-FOQCILSGSA-N
• XLogP: 6.75
• TPSA: 135.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.44
LogP ≤ 5	6.75
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': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[5-[3-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]piperidin-1-yl]-3-oxopropyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 176612083) is 3-[5-[3-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]piperidin-1-yl]-3-oxopropyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[5-[3-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]piperidin-1-yl]-3-oxopropyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCN(C(=O)CCc4ccc5c(c4)n(C)c(=O)n5C4CCC(=O)NC4=O)CC3)cc1)C(=O)C2.

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

The InChIKey is ICNQPTGBRLDCLP-FOQCILSGSA-N. The full InChI is InChI=1S/C48H53ClN6O7/c1-29(2)62-42-27-37-33(25-41(42)61-5)26-45(58)54(46(37)32-8-10-34(49)11-9-32)36-14-12-35(13-15-36)51(3)28-31-20-22-53(23-21-31)44(57)19-7-30-6-16-38-40(24-30)52(4)48(60)55(38)39-17-18-43(56)50-47(39)59/h6,8-16,24-25,27,29,31,39,46H,7,17-23,26,28H2,1-5H3,(H,50,56,59)/t39?,46-/m0/s1.

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

3-[5-[3-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]piperidin-1-yl]-3-oxopropyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 861.44 g/mol, XLogP of 6.75, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[3-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]piperidin-1-yl]-3-oxopropyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 176612083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).