2-methylpropyl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-9-(2-morpholin-4-ylethoxy)-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

C45H59F3N6O10S — CID 135340522

About 2-methylpropyl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-9-(2-morpholin-4-ylethoxy)-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-methylpropyl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-9-(2-morpholin-4-ylethoxy)-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 135340522) has the molecular formula C45H59F3N6O10S and a molecular weight of 933.06 g/mol. Its IUPAC name is 2-methylpropyl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-9-(2-morpholin-4-ylethoxy)-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-methylpropyl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-9-(2-morpholin-4-ylethoxy)-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: 135340522
• Molecular Formula: C45H59F3N6O10S
• Molecular Weight: 933.06 g/mol
• Exact Mass: 932.40
• IUPAC Name: 2-methylpropyl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-9-(2-morpholin-4-ylethoxy)-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: CC(C)COC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)[C@@H]2C[C@]3(CCc4c(c(C(F)(F)F)nc5ccc(OCCN6CCOCC6)cc45)O3)CN2C1=O
• InChI: InChI=1S/C45H59F3N6O10S/c1-28(2)26-63-41(58)50-34-10-8-6-4-5-7-9-29-24-44(29,40(57)52-65(59,60)42(3)15-16-42)51-38(55)35-25-43(27-54(35)39(34)56)14-13-31-32-23-30(62-22-19-53-17-20-61-21-18-53)11-12-33(32)49-37(36(31)64-43)45(46,47)48/h7,9,11-12,23,28-29,34-35H,4-6,8,10,13-22,24-27H2,1-3H3,(H,50,58)(H,51,55)(H,52,57)/b9-7-/t29-,34+,35+,43-,44-/m1/s1
• InChIKey: KCHGMKAGKOOOEX-NZHASBMPSA-N
• XLogP: 4.77
• TPSA: 194.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	933.06
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-9-(2-morpholin-4-ylethoxy)-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-methylpropyl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-9-(2-morpholin-4-ylethoxy)-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 135340522) is 2-methylpropyl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-9-(2-morpholin-4-ylethoxy)-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-methylpropyl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-9-(2-morpholin-4-ylethoxy)-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-methylpropyl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-9-(2-morpholin-4-ylethoxy)-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 CC(C)COC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)[C@@H]2C[C@]3(CCc4c(c(C(F)(F)F)nc5ccc(OCCN6CCOCC6)cc45)O3)CN2C1=O.

What is the InChIKey of 2-methylpropyl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-9-(2-morpholin-4-ylethoxy)-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 KCHGMKAGKOOOEX-NZHASBMPSA-N. The full InChI is InChI=1S/C45H59F3N6O10S/c1-28(2)26-63-41(58)50-34-10-8-6-4-5-7-9-29-24-44(29,40(57)52-65(59,60)42(3)15-16-42)51-38(55)35-25-43(27-54(35)39(34)56)14-13-31-32-23-30(62-22-19-53-17-20-61-21-18-53)11-12-33(32)49-37(36(31)64-43)45(46,47)48/h7,9,11-12,23,28-29,34-35H,4-6,8,10,13-22,24-27H2,1-3H3,(H,50,58)(H,51,55)(H,52,57)/b9-7-/t29-,34+,35+,43-,44-/m1/s1.

What are the key properties of 2-methylpropyl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-9-(2-morpholin-4-ylethoxy)-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-methylpropyl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-9-(2-morpholin-4-ylethoxy)-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 933.06 g/mol, XLogP of 4.77, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-9-(2-morpholin-4-ylethoxy)-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 135340522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).