[(1'S,3R,4'R,6'S,7'Z,14'S)-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]-(2-methylpropyl)carbamic acid

C40H50F3N5O8S — CID 135340628

About [(1'S,3R,4'R,6'S,7'Z,14'S)-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]-(2-methylpropyl)carbamic acid

[(1'S,3R,4'R,6'S,7'Z,14'S)-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]-(2-methylpropyl)carbamic acid (PubChem CID 135340628) has the molecular formula C40H50F3N5O8S and a molecular weight of 817.93 g/mol. Its IUPAC name is [(1'S,3R,4'R,6'S,7'Z,14'S)-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]-(2-methylpropyl)carbamic acid.

Molecular Properties

• Compound Name: [(1'S,3R,4'R,6'S,7'Z,14'S)-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]-(2-methylpropyl)carbamic acid
• PubChem CID: 135340628
• Molecular Formula: C40H50F3N5O8S
• Molecular Weight: 817.93 g/mol
• Exact Mass: 817.33
• IUPAC Name: [(1'S,3R,4'R,6'S,7'Z,14'S)-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]-(2-methylpropyl)carbamic acid
• SMILES: Cc1ccc2nc(C(F)(F)F)c3c(c2c1)CC[C@]1(C[C@H]2C(=O)N[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4/C=C\CCCCC[C@H](N(CC(C)C)C(=O)O)C(=O)N2C1)O3
• InChI: InChI=1S/C40H50F3N5O8S/c1-23(2)21-47(36(52)53)29-11-9-7-5-6-8-10-25-19-39(25,35(51)46-57(54,55)37(4)16-17-37)45-33(49)30-20-38(22-48(30)34(29)50)15-14-26-27-18-24(3)12-13-28(27)44-32(31(26)56-38)40(41,42)43/h8,10,12-13,18,23,25,29-30H,5-7,9,11,14-17,19-22H2,1-4H3,(H,45,49)(H,46,51)(H,52,53)/b10-8-/t25-,29+,30+,38-,39-/m1/s1
• InChIKey: YQWDVAPMFGDKSO-AMUQZTAFSA-N
• XLogP: 5.63
• TPSA: 175.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.93
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1'S,3R,4'R,6'S,7'Z,14'S)-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]-(2-methylpropyl)carbamic acid?

The IUPAC name of [(1'S,3R,4'R,6'S,7'Z,14'S)-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]-(2-methylpropyl)carbamic acid (CID 135340628) is [(1'S,3R,4'R,6'S,7'Z,14'S)-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]-(2-methylpropyl)carbamic acid.

What is the SMILES notation for [(1'S,3R,4'R,6'S,7'Z,14'S)-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]-(2-methylpropyl)carbamic acid?

The canonical SMILES for [(1'S,3R,4'R,6'S,7'Z,14'S)-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]-(2-methylpropyl)carbamic acid is Cc1ccc2nc(C(F)(F)F)c3c(c2c1)CC[C@]1(C[C@H]2C(=O)N[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4/C=C\CCCCC[C@H](N(CC(C)C)C(=O)O)C(=O)N2C1)O3.

What is the InChIKey of [(1'S,3R,4'R,6'S,7'Z,14'S)-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]-(2-methylpropyl)carbamic acid?

The InChIKey is YQWDVAPMFGDKSO-AMUQZTAFSA-N. The full InChI is InChI=1S/C40H50F3N5O8S/c1-23(2)21-47(36(52)53)29-11-9-7-5-6-8-10-25-19-39(25,35(51)46-57(54,55)37(4)16-17-37)45-33(49)30-20-38(22-48(30)34(29)50)15-14-26-27-18-24(3)12-13-28(27)44-32(31(26)56-38)40(41,42)43/h8,10,12-13,18,23,25,29-30H,5-7,9,11,14-17,19-22H2,1-4H3,(H,45,49)(H,46,51)(H,52,53)/b10-8-/t25-,29+,30+,38-,39-/m1/s1.

What are the key properties of [(1'S,3R,4'R,6'S,7'Z,14'S)-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]-(2-methylpropyl)carbamic acid?

[(1'S,3R,4'R,6'S,7'Z,14'S)-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]-(2-methylpropyl)carbamic acid has a molecular weight of 817.93 g/mol, XLogP of 5.63, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1'S,3R,4'R,6'S,7'Z,14'S)-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]-(2-methylpropyl)carbamic acid is sourced from PubChem (CID 135340628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).