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

C37H46ClN3O5 — CID 58437707

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

methyl 2-[[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]-methylamino]acetate (PubChem CID 58437707) has the molecular formula C37H46ClN3O5 and a molecular weight of 648.24 g/mol. Its IUPAC name is methyl 2-[[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]-methylamino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]-methylamino]acetate
• PubChem CID: 58437707
• Molecular Formula: C37H46ClN3O5
• Molecular Weight: 648.24 g/mol
• Exact Mass: 647.31
• IUPAC Name: methyl 2-[[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]-methylamino]acetate
• SMILES: COC(=O)CN(C)C1CCC(CN(C)c2ccc(N3C(=O)Cc4cc(OC)c(OC(C)C)cc4[C@@H]3c3ccc(Cl)cc3)cc2)CC1
• InChI: InChI=1S/C37H46ClN3O5/c1-24(2)46-34-21-32-27(19-33(34)44-5)20-35(42)41(37(32)26-9-11-28(38)12-10-26)31-17-15-30(16-18-31)39(3)22-25-7-13-29(14-8-25)40(4)23-36(43)45-6/h9-12,15-19,21,24-25,29,37H,7-8,13-14,20,22-23H2,1-6H3/t25?,29?,37-/m0/s1
• InChIKey: DQPJNDSODCBHII-JICLPIITSA-N
• XLogP: 6.91
• TPSA: 71.55 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.24
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 2-[[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]-methylamino]acetate (CID 58437707) is methyl 2-[[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]-methylamino]acetate.

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

The canonical SMILES for methyl 2-[[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]-methylamino]acetate is COC(=O)CN(C)C1CCC(CN(C)c2ccc(N3C(=O)Cc4cc(OC)c(OC(C)C)cc4[C@@H]3c3ccc(Cl)cc3)cc2)CC1.

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

The InChIKey is DQPJNDSODCBHII-JICLPIITSA-N. The full InChI is InChI=1S/C37H46ClN3O5/c1-24(2)46-34-21-32-27(19-33(34)44-5)20-35(42)41(37(32)26-9-11-28(38)12-10-26)31-17-15-30(16-18-31)39(3)22-25-7-13-29(14-8-25)40(4)23-36(43)45-6/h9-12,15-19,21,24-25,29,37H,7-8,13-14,20,22-23H2,1-6H3/t25?,29?,37-/m0/s1.

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

methyl 2-[[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]-methylamino]acetate has a molecular weight of 648.24 g/mol, XLogP of 6.91, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]-methylamino]acetate is sourced from PubChem (CID 58437707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).