2-[2-[2-[[4-[[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]-methylamino]ethoxy]ethoxy]acetic acid

C40H52ClN3O7 — CID 156860452

About 2-[2-[2-[[4-[[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]-methylamino]ethoxy]ethoxy]acetic acid

2-[2-[2-[[4-[[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]-methylamino]ethoxy]ethoxy]acetic acid (PubChem CID 156860452) has the molecular formula C40H52ClN3O7 and a molecular weight of 722.32 g/mol. Its IUPAC name is 2-[2-[2-[[4-[[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]-methylamino]ethoxy]ethoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[[4-[[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]-methylamino]ethoxy]ethoxy]acetic acid
• PubChem CID: 156860452
• Molecular Formula: C40H52ClN3O7
• Molecular Weight: 722.32 g/mol
• Exact Mass: 721.35
• IUPAC Name: 2-[2-[2-[[4-[[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]-methylamino]ethoxy]ethoxy]acetic acid
• SMILES: COc1cc2c(cc1OC(C)C)C(c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N(C)CCOCCOCC(=O)O)CC3)cc1)C(=O)C2
• InChI: InChI=1S/C40H52ClN3O7/c1-27(2)51-37-24-35-30(22-36(37)48-5)23-38(45)44(40(35)29-8-10-31(41)11-9-29)34-16-14-33(15-17-34)43(4)25-28-6-12-32(13-7-28)42(3)18-19-49-20-21-50-26-39(46)47/h8-11,14-17,22,24,27-28,32,40H,6-7,12-13,18-21,23,25-26H2,1-5H3,(H,46,47)
• InChIKey: DFWPEVNSQLTORL-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 101.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.32
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[4-[[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]-methylamino]ethoxy]ethoxy]acetic acid?

The IUPAC name of 2-[2-[2-[[4-[[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]-methylamino]ethoxy]ethoxy]acetic acid (CID 156860452) is 2-[2-[2-[[4-[[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]-methylamino]ethoxy]ethoxy]acetic acid.

What is the SMILES notation for 2-[2-[2-[[4-[[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]-methylamino]ethoxy]ethoxy]acetic acid?

The canonical SMILES for 2-[2-[2-[[4-[[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]-methylamino]ethoxy]ethoxy]acetic acid is COc1cc2c(cc1OC(C)C)C(c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N(C)CCOCCOCC(=O)O)CC3)cc1)C(=O)C2.

What is the InChIKey of 2-[2-[2-[[4-[[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]-methylamino]ethoxy]ethoxy]acetic acid?

The InChIKey is DFWPEVNSQLTORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H52ClN3O7/c1-27(2)51-37-24-35-30(22-36(37)48-5)23-38(45)44(40(35)29-8-10-31(41)11-9-29)34-16-14-33(15-17-34)43(4)25-28-6-12-32(13-7-28)42(3)18-19-49-20-21-50-26-39(46)47/h8-11,14-17,22,24,27-28,32,40H,6-7,12-13,18-21,23,25-26H2,1-5H3,(H,46,47).

What are the key properties of 2-[2-[2-[[4-[[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]-methylamino]ethoxy]ethoxy]acetic acid?

2-[2-[2-[[4-[[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]-methylamino]ethoxy]ethoxy]acetic acid has a molecular weight of 722.32 g/mol, XLogP of 6.86, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[[4-[[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]-methylamino]ethoxy]ethoxy]acetic acid is sourced from PubChem (CID 156860452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).