2,2-dimethylpropyl N-[9-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate

C41H52F3N5O8S — CID 123274164

About 2,2-dimethylpropyl N-[9-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate

2,2-dimethylpropyl N-[9-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate (PubChem CID 123274164) has the molecular formula C41H52F3N5O8S and a molecular weight of 831.95 g/mol. Its IUPAC name is 2,2-dimethylpropyl N-[9-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate.

Molecular Properties

• Compound Name: 2,2-dimethylpropyl N-[9-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate
• PubChem CID: 123274164
• Molecular Formula: C41H52F3N5O8S
• Molecular Weight: 831.95 g/mol
• Exact Mass: 831.35
• IUPAC Name: 2,2-dimethylpropyl N-[9-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate
• SMILES: Cc1ccc2nc(C(F)(F)F)c3c(c2c1)CCC1(CC2C(=O)NC4(C(=O)NS(=O)(=O)C5(C)CC5)CC4C=CCCCCCC(NC(=O)OCC(C)(C)C)C(=O)N2C1)O3
• InChI: InChI=1S/C41H52F3N5O8S/c1-24-13-14-28-27(19-24)26-15-16-39(57-31(26)32(45-28)41(42,43)44)21-30-33(50)47-40(35(52)48-58(54,55)38(5)17-18-38)20-25(40)11-9-7-6-8-10-12-29(34(51)49(30)22-39)46-36(53)56-23-37(2,3)4/h9,11,13-14,19,25,29-30H,6-8,10,12,15-18,20-23H2,1-5H3,(H,46,53)(H,47,50)(H,48,52)
• InChIKey: QHSABPMQGRZIAK-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 173.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.95
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	3
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 N-[9-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate?

The IUPAC name of 2,2-dimethylpropyl N-[9-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate (CID 123274164) is 2,2-dimethylpropyl N-[9-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate.

What is the SMILES notation for 2,2-dimethylpropyl N-[9-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate?

The canonical SMILES for 2,2-dimethylpropyl N-[9-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate is Cc1ccc2nc(C(F)(F)F)c3c(c2c1)CCC1(CC2C(=O)NC4(C(=O)NS(=O)(=O)C5(C)CC5)CC4C=CCCCCCC(NC(=O)OCC(C)(C)C)C(=O)N2C1)O3.

What is the InChIKey of 2,2-dimethylpropyl N-[9-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate?

The InChIKey is QHSABPMQGRZIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H52F3N5O8S/c1-24-13-14-28-27(19-24)26-15-16-39(57-31(26)32(45-28)41(42,43)44)21-30-33(50)47-40(35(52)48-58(54,55)38(5)17-18-38)20-25(40)11-9-7-6-8-10-12-29(34(51)49(30)22-39)46-36(53)56-23-37(2,3)4/h9,11,13-14,19,25,29-30H,6-8,10,12,15-18,20-23H2,1-5H3,(H,46,53)(H,47,50)(H,48,52).

What are the key properties of 2,2-dimethylpropyl N-[9-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate?

2,2-dimethylpropyl N-[9-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate has a molecular weight of 831.95 g/mol, XLogP of 5.76, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropyl N-[9-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate is sourced from PubChem (CID 123274164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).