(1-methylcyclopropyl)methyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[3-(4-fluorophenyl)-6-methoxyisoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate

C48H58FN3O9S — CID 157262017

About (1-methylcyclopropyl)methyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[3-(4-fluorophenyl)-6-methoxyisoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate

(1-methylcyclopropyl)methyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[3-(4-fluorophenyl)-6-methoxyisoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (PubChem CID 157262017) has the molecular formula C48H58FN3O9S and a molecular weight of 872.07 g/mol. Its IUPAC name is (1-methylcyclopropyl)methyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[3-(4-fluorophenyl)-6-methoxyisoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate.

Molecular Properties

• Compound Name: (1-methylcyclopropyl)methyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[3-(4-fluorophenyl)-6-methoxyisoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
• PubChem CID: 157262017
• Molecular Formula: C48H58FN3O9S
• Molecular Weight: 872.07 g/mol
• Exact Mass: 871.39
• IUPAC Name: (1-methylcyclopropyl)methyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[3-(4-fluorophenyl)-6-methoxyisoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
• SMILES: COc1ccc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C\CC[C@@H](C)C[C@@H](C)[C@H](CC(=O)OCC5(C)CC5)C(=O)N4C3)nc(-c3ccc(F)cc3)cc2c1
• InChI: InChI=1S/C48H58FN3O9S/c1-29-8-6-7-9-33-25-48(33,45(56)51-62(57,58)47(4)18-19-47)26-41(53)40-23-36(27-52(40)44(55)38(30(2)20-29)24-42(54)60-28-46(3)16-17-46)61-43-37-15-14-35(59-5)21-32(37)22-39(50-43)31-10-12-34(49)13-11-31/h7,9-15,21-22,29-30,33,36,38,40H,6,8,16-20,23-28H2,1-5H3,(H,51,56)/b9-7-/t29-,30-,33-,36-,38+,40+,48-/m1/s1
• InChIKey: ANHPZXOYZPPORO-LXIVDYDGSA-N
• XLogP: 7.72
• TPSA: 158.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	872.07
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopropyl)methyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[3-(4-fluorophenyl)-6-methoxyisoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The IUPAC name of (1-methylcyclopropyl)methyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[3-(4-fluorophenyl)-6-methoxyisoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (CID 157262017) is (1-methylcyclopropyl)methyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[3-(4-fluorophenyl)-6-methoxyisoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate.

What is the SMILES notation for (1-methylcyclopropyl)methyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[3-(4-fluorophenyl)-6-methoxyisoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The canonical SMILES for (1-methylcyclopropyl)methyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[3-(4-fluorophenyl)-6-methoxyisoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is COc1ccc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C\CC[C@@H](C)C[C@@H](C)[C@H](CC(=O)OCC5(C)CC5)C(=O)N4C3)nc(-c3ccc(F)cc3)cc2c1.

What is the InChIKey of (1-methylcyclopropyl)methyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[3-(4-fluorophenyl)-6-methoxyisoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The InChIKey is ANHPZXOYZPPORO-LXIVDYDGSA-N. The full InChI is InChI=1S/C48H58FN3O9S/c1-29-8-6-7-9-33-25-48(33,45(56)51-62(57,58)47(4)18-19-47)26-41(53)40-23-36(27-52(40)44(55)38(30(2)20-29)24-42(54)60-28-46(3)16-17-46)61-43-37-15-14-35(59-5)21-32(37)22-39(50-43)31-10-12-34(49)13-11-31/h7,9-15,21-22,29-30,33,36,38,40H,6,8,16-20,23-28H2,1-5H3,(H,51,56)/b9-7-/t29-,30-,33-,36-,38+,40+,48-/m1/s1.

What are the key properties of (1-methylcyclopropyl)methyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[3-(4-fluorophenyl)-6-methoxyisoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

(1-methylcyclopropyl)methyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[3-(4-fluorophenyl)-6-methoxyisoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate has a molecular weight of 872.07 g/mol, XLogP of 7.72, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1-methylcyclopropyl)methyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[3-(4-fluorophenyl)-6-methoxyisoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is sourced from PubChem (CID 157262017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).