tert-butyl N-[5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-7-(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

C40H50F3N5O8S — CID 123211526

About tert-butyl N-[5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-7-(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

tert-butyl N-[5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-7-(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 123211526) has the molecular formula C40H50F3N5O8S and a molecular weight of 817.93 g/mol. Its IUPAC name is tert-butyl N-[5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-7-(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: tert-butyl N-[5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-7-(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: 123211526
• Molecular Formula: C40H50F3N5O8S
• Molecular Weight: 817.93 g/mol
• Exact Mass: 817.33
• IUPAC Name: tert-butyl N-[5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-7-(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: Cc1nc2c(C(F)(F)F)cccc2c2c1OC1(CC2)CC2C(=O)NC3(C(=O)NS(=O)(=O)C4(C)CC4)CC3C=CCCCCCC(NC(=O)OC(C)(C)C)C(=O)N2C1
• InChI: InChI=1S/C40H50F3N5O8S/c1-23-31-26(25-13-11-14-27(30(25)44-23)40(41,42)43)16-17-38(55-31)21-29-32(49)46-39(34(51)47-57(53,54)37(5)18-19-37)20-24(39)12-9-7-6-8-10-15-28(33(50)48(29)22-38)45-35(52)56-36(2,3)4/h9,11-14,24,28-29H,6-8,10,15-22H2,1-5H3,(H,45,52)(H,46,49)(H,47,51)
• InChIKey: OPZMGSJRZXWNBQ-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 173.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.93
LogP ≤ 5	5.51
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 tert-butyl N-[5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-7-(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 tert-butyl N-[5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-7-(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 123211526) is tert-butyl N-[5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-7-(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 tert-butyl N-[5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-7-(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 tert-butyl N-[5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-7-(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 Cc1nc2c(C(F)(F)F)cccc2c2c1OC1(CC2)CC2C(=O)NC3(C(=O)NS(=O)(=O)C4(C)CC4)CC3C=CCCCCCC(NC(=O)OC(C)(C)C)C(=O)N2C1.

What is the InChIKey of tert-butyl N-[5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-7-(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 OPZMGSJRZXWNBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50F3N5O8S/c1-23-31-26(25-13-11-14-27(30(25)44-23)40(41,42)43)16-17-38(55-31)21-29-32(49)46-39(34(51)47-57(53,54)37(5)18-19-37)20-24(39)12-9-7-6-8-10-15-28(33(50)48(29)22-38)45-35(52)56-36(2,3)4/h9,11-14,24,28-29H,6-8,10,15-22H2,1-5H3,(H,45,52)(H,46,49)(H,47,51).

What are the key properties of tert-butyl N-[5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-7-(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?

tert-butyl N-[5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-7-(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 817.93 g/mol, XLogP of 5.51, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-7-(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 123211526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).