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

C44H61FN4O9S — CID 161245911

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

tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[3-[ethyl(methyl)amino]-6-methoxyisoquinolin-1-yl]oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (PubChem CID 161245911) has the molecular formula C44H61FN4O9S and a molecular weight of 841.06 g/mol. Its IUPAC name is tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[3-[ethyl(methyl)amino]-6-methoxyisoquinolin-1-yl]oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[3-[ethyl(methyl)amino]-6-methoxyisoquinolin-1-yl]oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
• PubChem CID: 161245911
• Molecular Formula: C44H61FN4O9S
• Molecular Weight: 841.06 g/mol
• Exact Mass: 840.41
• IUPAC Name: tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[3-[ethyl(methyl)amino]-6-methoxyisoquinolin-1-yl]oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
• SMILES: CCN(C)c1cc2cc(OC)ccc2c(O[C@@H]2C[C@H]3C(=O)C[C@]4(C(=O)NS(=O)(=O)C5(CF)CC5)C[C@H]4/C=C\CC[C@@H](C)C[C@@H](C)[C@H](CC(=O)OC(C)(C)C)C(=O)N3C2)n1
• InChI: InChI=1S/C44H61FN4O9S/c1-9-48(7)37-20-29-19-31(56-8)14-15-33(29)39(46-37)57-32-21-35-36(50)24-44(41(53)47-59(54,55)43(26-45)16-17-43)23-30(44)13-11-10-12-27(2)18-28(3)34(40(52)49(35)25-32)22-38(51)58-42(4,5)6/h11,13-15,19-20,27-28,30,32,34-35H,9-10,12,16-18,21-26H2,1-8H3,(H,47,53)/b13-11-/t27-,28-,30-,32-,34+,35+,44-/m1/s1
• InChIKey: BGYYMIOTXMDZFN-PYAHJUBZSA-N
• XLogP: 6.32
• TPSA: 161.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	841.06
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[3-[ethyl(methyl)amino]-6-methoxyisoquinolin-1-yl]oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (CID 161245911) is tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[3-[ethyl(methyl)amino]-6-methoxyisoquinolin-1-yl]oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate.

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

The canonical SMILES for tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[3-[ethyl(methyl)amino]-6-methoxyisoquinolin-1-yl]oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is CCN(C)c1cc2cc(OC)ccc2c(O[C@@H]2C[C@H]3C(=O)C[C@]4(C(=O)NS(=O)(=O)C5(CF)CC5)C[C@H]4/C=C\CC[C@@H](C)C[C@@H](C)[C@H](CC(=O)OC(C)(C)C)C(=O)N3C2)n1.

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

The InChIKey is BGYYMIOTXMDZFN-PYAHJUBZSA-N. The full InChI is InChI=1S/C44H61FN4O9S/c1-9-48(7)37-20-29-19-31(56-8)14-15-33(29)39(46-37)57-32-21-35-36(50)24-44(41(53)47-59(54,55)43(26-45)16-17-43)23-30(44)13-11-10-12-27(2)18-28(3)34(40(52)49(35)25-32)22-38(51)58-42(4,5)6/h11,13-15,19-20,27-28,30,32,34-35H,9-10,12,16-18,21-26H2,1-8H3,(H,47,53)/b13-11-/t27-,28-,30-,32-,34+,35+,44-/m1/s1.

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

tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[3-[ethyl(methyl)amino]-6-methoxyisoquinolin-1-yl]oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate has a molecular weight of 841.06 g/mol, XLogP of 6.32, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[3-[ethyl(methyl)amino]-6-methoxyisoquinolin-1-yl]oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is sourced from PubChem (CID 161245911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).