[(1'S,3R,4'R,6'S,7'Z,14'S)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-9-(trifluoromethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]-propan-2-ylcarbamic acid

C39H48F3N5O9S — CID 135340724

About [(1'S,3R,4'R,6'S,7'Z,14'S)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-9-(trifluoromethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]-propan-2-ylcarbamic acid

[(1'S,3R,4'R,6'S,7'Z,14'S)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-9-(trifluoromethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]-propan-2-ylcarbamic acid (PubChem CID 135340724) has the molecular formula C39H48F3N5O9S and a molecular weight of 819.90 g/mol. Its IUPAC name is [(1'S,3R,4'R,6'S,7'Z,14'S)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-9-(trifluoromethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]-propan-2-ylcarbamic acid.

Molecular Properties

• Compound Name: [(1'S,3R,4'R,6'S,7'Z,14'S)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-9-(trifluoromethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]-propan-2-ylcarbamic acid
• PubChem CID: 135340724
• Molecular Formula: C39H48F3N5O9S
• Molecular Weight: 819.90 g/mol
• Exact Mass: 819.31
• IUPAC Name: [(1'S,3R,4'R,6'S,7'Z,14'S)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-9-(trifluoromethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]-propan-2-ylcarbamic acid
• SMILES: Cc1nc2ccc(OC(F)(F)F)cc2c2c1O[C@]1(CC2)C[C@H]2C(=O)N[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3/C=C\CCCCC[C@H](N(C(=O)O)C(C)C)C(=O)N2C1
• InChI: InChI=1S/C39H48F3N5O9S/c1-22(2)47(35(51)52)29-11-9-7-5-6-8-10-24-19-38(24,34(50)45-57(53,54)36(4)16-17-36)44-32(48)30-20-37(21-46(30)33(29)49)15-14-26-27-18-25(55-39(40,41)42)12-13-28(27)43-23(3)31(26)56-37/h8,10,12-13,18,22,24,29-30H,5-7,9,11,14-17,19-21H2,1-4H3,(H,44,48)(H,45,50)(H,51,52)/b10-8-/t24-,29+,30+,37-,38-/m1/s1
• InChIKey: VBOHTDVBUOQYAX-BWKBXHNRSA-N
• XLogP: 5.26
• TPSA: 184.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.90
LogP ≤ 5	5.26
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 [(1'S,3R,4'R,6'S,7'Z,14'S)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-9-(trifluoromethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]-propan-2-ylcarbamic acid?

The IUPAC name of [(1'S,3R,4'R,6'S,7'Z,14'S)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-9-(trifluoromethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]-propan-2-ylcarbamic acid (CID 135340724) is [(1'S,3R,4'R,6'S,7'Z,14'S)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-9-(trifluoromethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]-propan-2-ylcarbamic acid.

What is the SMILES notation for [(1'S,3R,4'R,6'S,7'Z,14'S)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-9-(trifluoromethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]-propan-2-ylcarbamic acid?

The canonical SMILES for [(1'S,3R,4'R,6'S,7'Z,14'S)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-9-(trifluoromethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]-propan-2-ylcarbamic acid is Cc1nc2ccc(OC(F)(F)F)cc2c2c1O[C@]1(CC2)C[C@H]2C(=O)N[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3/C=C\CCCCC[C@H](N(C(=O)O)C(C)C)C(=O)N2C1.

What is the InChIKey of [(1'S,3R,4'R,6'S,7'Z,14'S)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-9-(trifluoromethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]-propan-2-ylcarbamic acid?

The InChIKey is VBOHTDVBUOQYAX-BWKBXHNRSA-N. The full InChI is InChI=1S/C39H48F3N5O9S/c1-22(2)47(35(51)52)29-11-9-7-5-6-8-10-24-19-38(24,34(50)45-57(53,54)36(4)16-17-36)44-32(48)30-20-37(21-46(30)33(29)49)15-14-26-27-18-25(55-39(40,41)42)12-13-28(27)43-23(3)31(26)56-37/h8,10,12-13,18,22,24,29-30H,5-7,9,11,14-17,19-21H2,1-4H3,(H,44,48)(H,45,50)(H,51,52)/b10-8-/t24-,29+,30+,37-,38-/m1/s1.

What are the key properties of [(1'S,3R,4'R,6'S,7'Z,14'S)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-9-(trifluoromethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]-propan-2-ylcarbamic acid?

[(1'S,3R,4'R,6'S,7'Z,14'S)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-9-(trifluoromethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]-propan-2-ylcarbamic acid has a molecular weight of 819.90 g/mol, XLogP of 5.26, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1'S,3R,4'R,6'S,7'Z,14'S)-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-9-(trifluoromethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]-propan-2-ylcarbamic acid is sourced from PubChem (CID 135340724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).