2-pyrrolidin-1-ylethyl 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

C42H53F3N6O8S — CID 123599412

About 2-pyrrolidin-1-ylethyl 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-pyrrolidin-1-ylethyl 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 123599412) has the molecular formula C42H53F3N6O8S and a molecular weight of 858.98 g/mol. Its IUPAC name is 2-pyrrolidin-1-ylethyl 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-pyrrolidin-1-ylethyl 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: 123599412
• Molecular Formula: C42H53F3N6O8S
• Molecular Weight: 858.98 g/mol
• Exact Mass: 858.36
• IUPAC Name: 2-pyrrolidin-1-ylethyl 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)OCCN4CCCC4)C(=O)N2C1)O3
• InChI: InChI=1S/C42H53F3N6O8S/c1-26-12-13-30-29(22-26)28-14-15-40(59-33(28)34(46-30)42(43,44)45)24-32-35(52)48-41(37(54)49-60(56,57)39(2)16-17-39)23-27(41)10-6-4-3-5-7-11-31(36(53)51(32)25-40)47-38(55)58-21-20-50-18-8-9-19-50/h6,10,12-13,22,27,31-32H,3-5,7-9,11,14-21,23-25H2,1-2H3,(H,47,55)(H,48,52)(H,49,54)
• InChIKey: RCGDWHKLHCFJCO-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 176.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	858.98
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-pyrrolidin-1-ylethyl 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-pyrrolidin-1-ylethyl 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 123599412) is 2-pyrrolidin-1-ylethyl 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-pyrrolidin-1-ylethyl 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-pyrrolidin-1-ylethyl 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)OCCN4CCCC4)C(=O)N2C1)O3.

What is the InChIKey of 2-pyrrolidin-1-ylethyl 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 RCGDWHKLHCFJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H53F3N6O8S/c1-26-12-13-30-29(22-26)28-14-15-40(59-33(28)34(46-30)42(43,44)45)24-32-35(52)48-41(37(54)49-60(56,57)39(2)16-17-39)23-27(41)10-6-4-3-5-7-11-31(36(53)51(32)25-40)47-38(55)58-21-20-50-18-8-9-19-50/h6,10,12-13,22,27,31-32H,3-5,7-9,11,14-21,23-25H2,1-2H3,(H,47,55)(H,48,52)(H,49,54).

What are the key properties of 2-pyrrolidin-1-ylethyl 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-pyrrolidin-1-ylethyl 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 858.98 g/mol, XLogP of 4.81, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-pyrrolidin-1-ylethyl 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 123599412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).