methyl 2-[[4-[4-[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-2-methylbutyl]cyclohexyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetate

C46H60ClN3O8 — CID 123437761

About methyl 2-[[4-[4-[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-2-methylbutyl]cyclohexyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetate

methyl 2-[[4-[4-[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-2-methylbutyl]cyclohexyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetate (PubChem CID 123437761) has the molecular formula C46H60ClN3O8 and a molecular weight of 818.45 g/mol. Its IUPAC name is methyl 2-[[4-[4-[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-2-methylbutyl]cyclohexyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[4-[4-[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-2-methylbutyl]cyclohexyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetate
• PubChem CID: 123437761
• Molecular Formula: C46H60ClN3O8
• Molecular Weight: 818.45 g/mol
• Exact Mass: 817.41
• IUPAC Name: methyl 2-[[4-[4-[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-2-methylbutyl]cyclohexyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetate
• SMILES: COC(=O)CN(C(=O)CNC(=O)OC(C)(C)C)C1CCC(CC(C)CCc2ccc(N3C(=O)Cc4cc(OC)c(OC(C)C)cc4C3c3ccc(Cl)cc3)cc2)CC1
• InChI: InChI=1S/C46H60ClN3O8/c1-29(2)57-40-26-38-34(24-39(40)55-7)25-41(51)50(44(38)33-15-17-35(47)18-16-33)37-21-11-31(12-22-37)10-9-30(3)23-32-13-19-36(20-14-32)49(28-43(53)56-8)42(52)27-48-45(54)58-46(4,5)6/h11-12,15-18,21-22,24,26,29-30,32,36,44H,9-10,13-14,19-20,23,25,27-28H2,1-8H3,(H,48,54)
• InChIKey: IROQRJGSHQWTAM-UHFFFAOYSA-N
• XLogP: 8.86
• TPSA: 123.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.45
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[4-[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-2-methylbutyl]cyclohexyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetate?

The IUPAC name of methyl 2-[[4-[4-[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-2-methylbutyl]cyclohexyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetate (CID 123437761) is methyl 2-[[4-[4-[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-2-methylbutyl]cyclohexyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetate.

What is the SMILES notation for methyl 2-[[4-[4-[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-2-methylbutyl]cyclohexyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetate?

The canonical SMILES for methyl 2-[[4-[4-[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-2-methylbutyl]cyclohexyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetate is COC(=O)CN(C(=O)CNC(=O)OC(C)(C)C)C1CCC(CC(C)CCc2ccc(N3C(=O)Cc4cc(OC)c(OC(C)C)cc4C3c3ccc(Cl)cc3)cc2)CC1.

What is the InChIKey of methyl 2-[[4-[4-[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-2-methylbutyl]cyclohexyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetate?

The InChIKey is IROQRJGSHQWTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H60ClN3O8/c1-29(2)57-40-26-38-34(24-39(40)55-7)25-41(51)50(44(38)33-15-17-35(47)18-16-33)37-21-11-31(12-22-37)10-9-30(3)23-32-13-19-36(20-14-32)49(28-43(53)56-8)42(52)27-48-45(54)58-46(4,5)6/h11-12,15-18,21-22,24,26,29-30,32,36,44H,9-10,13-14,19-20,23,25,27-28H2,1-8H3,(H,48,54).

What are the key properties of methyl 2-[[4-[4-[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-2-methylbutyl]cyclohexyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetate?

methyl 2-[[4-[4-[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-2-methylbutyl]cyclohexyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetate has a molecular weight of 818.45 g/mol, XLogP of 8.86, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-[4-[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-2-methylbutyl]cyclohexyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetate is sourced from PubChem (CID 123437761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).