3-[5-[2-[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]-2-oxoethyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C47H51ClN6O7 — CID 156860620

About 3-[5-[2-[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]-2-oxoethyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[5-[2-[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]-2-oxoethyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 156860620) has the molecular formula C47H51ClN6O7 and a molecular weight of 847.41 g/mol. Its IUPAC name is 3-[5-[2-[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]-2-oxoethyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[2-[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]-2-oxoethyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 156860620
• Molecular Formula: C47H51ClN6O7
• Molecular Weight: 847.41 g/mol
• Exact Mass: 846.35
• IUPAC Name: 3-[5-[2-[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]-2-oxoethyl]-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)Cc4ccc5c(c4)n(C)c(=O)n5C4CCC(=O)NC4=O)CC3)cc1)C(=O)C2
• InChI: InChI=1S/C47H51ClN6O7/c1-28(2)61-41-26-36-32(24-40(41)60-5)25-44(57)53(45(36)31-7-9-33(48)10-8-31)35-13-11-34(12-14-35)50(3)27-29-18-20-52(21-19-29)43(56)23-30-6-15-37-39(22-30)51(4)47(59)54(37)38-16-17-42(55)49-46(38)58/h6-15,22,24,26,28-29,38,45H,16-21,23,25,27H2,1-5H3,(H,49,55,58)/t38?,45-/m0/s1
• InChIKey: NPLQJTUHZXIOQH-PERDGKEASA-N
• XLogP: 6.36
• TPSA: 135.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.41
LogP ≤ 5	6.36
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-[2-[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]-2-oxoethyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[2-[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]-2-oxoethyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 156860620) is 3-[5-[2-[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]-2-oxoethyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[5-[2-[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]-2-oxoethyl]-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)Cc4ccc5c(c4)n(C)c(=O)n5C4CCC(=O)NC4=O)CC3)cc1)C(=O)C2.

What is the InChIKey of 3-[5-[2-[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]-2-oxoethyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is NPLQJTUHZXIOQH-PERDGKEASA-N. The full InChI is InChI=1S/C47H51ClN6O7/c1-28(2)61-41-26-36-32(24-40(41)60-5)25-44(57)53(45(36)31-7-9-33(48)10-8-31)35-13-11-34(12-14-35)50(3)27-29-18-20-52(21-19-29)43(56)23-30-6-15-37-39(22-30)51(4)47(59)54(37)38-16-17-42(55)49-46(38)58/h6-15,22,24,26,28-29,38,45H,16-21,23,25,27H2,1-5H3,(H,49,55,58)/t38?,45-/m0/s1.

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

3-[5-[2-[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]-2-oxoethyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 847.41 g/mol, XLogP of 6.36, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[2-[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]-2-oxoethyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 156860620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).