2,2-dimethylpropyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-chloro-5-(difluoromethyl)-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

C42H52ClF2N3O8S — CID 158010768

About 2,2-dimethylpropyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-chloro-5-(difluoromethyl)-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

2,2-dimethylpropyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-chloro-5-(difluoromethyl)-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 158010768) has the molecular formula C42H52ClF2N3O8S and a molecular weight of 832.41 g/mol. Its IUPAC name is 2,2-dimethylpropyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-chloro-5-(difluoromethyl)-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: 2,2-dimethylpropyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-chloro-5-(difluoromethyl)-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: 158010768
• Molecular Formula: C42H52ClF2N3O8S
• Molecular Weight: 832.41 g/mol
• Exact Mass: 831.31
• IUPAC Name: 2,2-dimethylpropyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-chloro-5-(difluoromethyl)-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: CC(C)(C)COC(=O)C[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)CC(=O)[C@@H]2C[C@]3(CCc4c(c(C(F)F)nc5ccc(Cl)cc45)O3)CN2C1=O
• InChI: InChI=1S/C42H52ClF2N3O8S/c1-39(2,3)24-55-33(50)18-25-10-8-6-5-7-9-11-26-20-42(26,38(52)47-57(53,54)40(4)16-17-40)22-32(49)31-21-41(23-48(31)37(25)51)15-14-28-29-19-27(43)12-13-30(29)46-34(36(44)45)35(28)56-41/h9,11-13,19,25-26,31,36H,5-8,10,14-18,20-24H2,1-4H3,(H,47,52)/b11-9-/t25-,26-,31+,41-,42-/m1/s1
• InChIKey: POGOIFWHTSQDSB-DRXXMQBLSA-N
• XLogP: 7.57
• TPSA: 149.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.41
LogP ≤ 5	7.57
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 2,2-dimethylpropyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-chloro-5-(difluoromethyl)-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 2,2-dimethylpropyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-chloro-5-(difluoromethyl)-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 158010768) is 2,2-dimethylpropyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-chloro-5-(difluoromethyl)-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 2,2-dimethylpropyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-chloro-5-(difluoromethyl)-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 2,2-dimethylpropyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-chloro-5-(difluoromethyl)-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 CC(C)(C)COC(=O)C[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)CC(=O)[C@@H]2C[C@]3(CCc4c(c(C(F)F)nc5ccc(Cl)cc45)O3)CN2C1=O.

What is the InChIKey of 2,2-dimethylpropyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-chloro-5-(difluoromethyl)-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 POGOIFWHTSQDSB-DRXXMQBLSA-N. The full InChI is InChI=1S/C42H52ClF2N3O8S/c1-39(2,3)24-55-33(50)18-25-10-8-6-5-7-9-11-26-20-42(26,38(52)47-57(53,54)40(4)16-17-40)22-32(49)31-21-41(23-48(31)37(25)51)15-14-28-29-19-27(43)12-13-30(29)46-34(36(44)45)35(28)56-41/h9,11-13,19,25-26,31,36H,5-8,10,14-18,20-24H2,1-4H3,(H,47,52)/b11-9-/t25-,26-,31+,41-,42-/m1/s1.

What are the key properties of 2,2-dimethylpropyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-chloro-5-(difluoromethyl)-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?

2,2-dimethylpropyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-chloro-5-(difluoromethyl)-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 832.41 g/mol, XLogP of 7.57, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-chloro-5-(difluoromethyl)-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 158010768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).