[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl] 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate

C44H53N3O8S — CID 160504011

About [(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl] 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate

[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl] 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate (PubChem CID 160504011) has the molecular formula C44H53N3O8S and a molecular weight of 783.99 g/mol. Its IUPAC name is [(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl] 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate.

Molecular Properties

• Compound Name: [(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl] 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate
• PubChem CID: 160504011
• Molecular Formula: C44H53N3O8S
• Molecular Weight: 783.99 g/mol
• Exact Mass: 783.36
• IUPAC Name: [(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl] 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate
• SMILES: Cc1nc2ccccc2c2c1O[C@]1(CC2)C[C@H]2C(=O)C[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3/C=C\CCCCC[C@H](CC(=O)OC3C[C@H]4C=C[C@@H]3C4)C(=O)N2C1
• InChI: InChI=1S/C44H53N3O8S/c1-27-39-33(32-12-8-9-13-34(32)45-27)16-17-43(55-39)24-35-36(48)25-44(41(51)46-56(52,53)42(2)18-19-42)23-31(44)11-7-5-3-4-6-10-30(40(50)47(35)26-43)22-38(49)54-37-21-28-14-15-29(37)20-28/h7-9,11-15,28-31,35,37H,3-6,10,16-26H2,1-2H3,(H,46,51)/b11-7-/t28-,29+,30+,31+,35-,37?,43+,44+/m0/s1
• InChIKey: QSDPGXUDLQMEMO-ZNOJJEGFSA-N
• XLogP: 6.21
• TPSA: 149.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.99
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl] 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate?

The IUPAC name of [(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl] 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate (CID 160504011) is [(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl] 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate.

What is the SMILES notation for [(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl] 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate?

The canonical SMILES for [(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl] 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate is Cc1nc2ccccc2c2c1O[C@]1(CC2)C[C@H]2C(=O)C[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3/C=C\CCCCC[C@H](CC(=O)OC3C[C@H]4C=C[C@@H]3C4)C(=O)N2C1.

What is the InChIKey of [(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl] 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate?

The InChIKey is QSDPGXUDLQMEMO-ZNOJJEGFSA-N. The full InChI is InChI=1S/C44H53N3O8S/c1-27-39-33(32-12-8-9-13-34(32)45-27)16-17-43(55-39)24-35-36(48)25-44(41(51)46-56(52,53)42(2)18-19-42)23-31(44)11-7-5-3-4-6-10-30(40(50)47(35)26-43)22-38(49)54-37-21-28-14-15-29(37)20-28/h7-9,11-15,28-31,35,37H,3-6,10,16-26H2,1-2H3,(H,46,51)/b11-7-/t28-,29+,30+,31+,35-,37?,43+,44+/m0/s1.

What are the key properties of [(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl] 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate?

[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl] 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate has a molecular weight of 783.99 g/mol, XLogP of 6.21, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl] 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate is sourced from PubChem (CID 160504011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).