cyclopentyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-chloro-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate

C42H49ClF3N3O8S — CID 158924937

About cyclopentyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-chloro-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate

cyclopentyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-chloro-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate (PubChem CID 158924937) has the molecular formula C42H49ClF3N3O8S and a molecular weight of 848.38 g/mol. Its IUPAC name is cyclopentyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-chloro-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[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: cyclopentyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-chloro-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate
• PubChem CID: 158924937
• Molecular Formula: C42H49ClF3N3O8S
• Molecular Weight: 848.38 g/mol
• Exact Mass: 847.29
• IUPAC Name: cyclopentyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-chloro-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate
• SMILES: CC1(S(=O)(=O)NC(=O)[C@]23CC(=O)[C@@H]4C[C@]5(CCc6c(c(C(F)(F)F)nc7ccc(Cl)cc67)O5)CN4C(=O)[C@@H](CC(=O)OC4CCCC4)CCCCC/C=C\[C@@H]2C3)CC1
• InChI: InChI=1S/C42H49ClF3N3O8S/c1-39(17-18-39)58(54,55)48-38(53)41-21-26(41)10-6-4-2-3-5-9-25(19-34(51)56-28-11-7-8-12-28)37(52)49-24-40(22-32(49)33(50)23-41)16-15-29-30-20-27(43)13-14-31(30)47-36(35(29)57-40)42(44,45)46/h6,10,13-14,20,25-26,28,32H,2-5,7-9,11-12,15-19,21-24H2,1H3,(H,48,53)/b10-6-/t25-,26-,32+,40-,41-/m1/s1
• InChIKey: DPHNUIDBSDNCPA-BQSIGHELSA-N
• XLogP: 7.55
• TPSA: 149.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.38
LogP ≤ 5	7.55
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 cyclopentyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-chloro-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[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 cyclopentyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-chloro-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate (CID 158924937) is cyclopentyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-chloro-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[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 cyclopentyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-chloro-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[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 cyclopentyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-chloro-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate is CC1(S(=O)(=O)NC(=O)[C@]23CC(=O)[C@@H]4C[C@]5(CCc6c(c(C(F)(F)F)nc7ccc(Cl)cc67)O5)CN4C(=O)[C@@H](CC(=O)OC4CCCC4)CCCCC/C=C\[C@@H]2C3)CC1.

What is the InChIKey of cyclopentyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-chloro-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[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 DPHNUIDBSDNCPA-BQSIGHELSA-N. The full InChI is InChI=1S/C42H49ClF3N3O8S/c1-39(17-18-39)58(54,55)48-38(53)41-21-26(41)10-6-4-2-3-5-9-25(19-34(51)56-28-11-7-8-12-28)37(52)49-24-40(22-32(49)33(50)23-41)16-15-29-30-20-27(43)13-14-31(30)47-36(35(29)57-40)42(44,45)46/h6,10,13-14,20,25-26,28,32H,2-5,7-9,11-12,15-19,21-24H2,1H3,(H,48,53)/b10-6-/t25-,26-,32+,40-,41-/m1/s1.

What are the key properties of cyclopentyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-chloro-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate?

cyclopentyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-chloro-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[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 848.38 g/mol, XLogP of 7.55, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-chloro-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[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 158924937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).