Tert-butyl N-[9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',16'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-en-5-yne]-15'-yl]carbamate

C₄₁H₄₈F₃N₅O₉S — CID 123746688

About Tert-butyl N-[9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',16'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-en-5-yne]-15'-yl]carbamate

Tert-butyl N-[9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',16'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-en-5-yne]-15'-yl]carbamate (PubChem CID 123746688) has the molecular formula C₄₁H₄₈F₃N₅O₉S and a molecular weight of 843.92 g/mol. Its IUPAC name is tert-butyl N-[9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',16'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-en-5-yne]-15'-yl]carbamate.

Molecular Properties

• Compound Name: Tert-butyl N-[9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',16'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-en-5-yne]-15'-yl]carbamate
• PubChem CID: 123746688
• Molecular Formula: C₄₁H₄₈F₃N₅O₉S
• Molecular Weight: 843.92 g/mol
• Exact Mass: 843.31
• IUPAC Name: tert-butyl N-[9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',16'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-en-5-yne]-15'-yl]carbamate
• SMILES: COc1ccc2nc(C(F)(F)F)c3c(c2c1)CCC1(CC2C(=O)NC4(C(=O)NS(=O)(=O)C5(C)CC5)C#CC4C=CCCCCCC(NC(=O)OC(C)(C)C)C(=O)N2C1)O3
• InChI: InChI=1S/C41H48F3N5O9S/c1-37(2,3)58-36(53)46-29-12-10-8-6-7-9-11-24-15-18-40(24,35(52)48-59(54,55)38(4)19-20-38)47-33(50)30-22-39(23-49(30)34(29)51)17-16-26-27-21-25(56-5)13-14-28(27)45-32(31(26)57-39)41(42,43)44/h9,11,13-14,21,24,29-30H,6-8,10,12,16-17,19-20,22-23H2,1-5H3,(H,46,53)(H,47,50)(H,48,52)
• InChIKey: KJMNSDNEZATZMC-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 182.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	843.92
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Tert-butyl N-[9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',16'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-en-5-yne]-15'-yl]carbamate?

The IUPAC name of Tert-butyl N-[9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',16'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-en-5-yne]-15'-yl]carbamate (CID 123746688) is tert-butyl N-[9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',16'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-en-5-yne]-15'-yl]carbamate.

What is the SMILES notation for Tert-butyl N-[9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',16'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-en-5-yne]-15'-yl]carbamate?

The canonical SMILES for Tert-butyl N-[9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',16'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-en-5-yne]-15'-yl]carbamate is COc1ccc2nc(C(F)(F)F)c3c(c2c1)CCC1(CC2C(=O)NC4(C(=O)NS(=O)(=O)C5(C)CC5)C#CC4C=CCCCCCC(NC(=O)OC(C)(C)C)C(=O)N2C1)O3.

What is the InChIKey of Tert-butyl N-[9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',16'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-en-5-yne]-15'-yl]carbamate?

The InChIKey is KJMNSDNEZATZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48F3N5O9S/c1-37(2,3)58-36(53)46-29-12-10-8-6-7-9-11-24-15-18-40(24,35(52)48-59(54,55)38(4)19-20-38)47-33(50)30-22-39(23-49(30)34(29)51)17-16-26-27-21-25(56-5)13-14-28(27)45-32(31(26)57-39)41(42,43)44/h9,11,13-14,21,24,29-30H,6-8,10,12,16-17,19-20,22-23H2,1-5H3,(H,46,53)(H,47,50)(H,48,52).

What are the key properties of Tert-butyl N-[9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',16'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-en-5-yne]-15'-yl]carbamate?

Tert-butyl N-[9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',16'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-en-5-yne]-15'-yl]carbamate has a molecular weight of 843.92 g/mol, XLogP of 4.83, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl N-[9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',16'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-en-5-yne]-15'-yl]carbamate is sourced from PubChem (CID 123746688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123746688 — identifiers, structure, computed properties (public domain)

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