tert-butyl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-5-ethyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-9-(2-morpholin-4-ylethoxy)-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate

C46H64N6O10S — CID 90059965

About tert-butyl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-5-ethyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-9-(2-morpholin-4-ylethoxy)-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate

tert-butyl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-5-ethyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-9-(2-morpholin-4-ylethoxy)-2',15'-dioxospiro[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 90059965) has the molecular formula C46H64N6O10S and a molecular weight of 893.12 g/mol. Its IUPAC name is tert-butyl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-5-ethyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-9-(2-morpholin-4-ylethoxy)-2',15'-dioxospiro[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: tert-butyl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-5-ethyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-9-(2-morpholin-4-ylethoxy)-2',15'-dioxospiro[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: 90059965
• Molecular Formula: C46H64N6O10S
• Molecular Weight: 893.12 g/mol
• Exact Mass: 892.44
• IUPAC Name: tert-butyl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-5-ethyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-9-(2-morpholin-4-ylethoxy)-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate
• SMILES: CCc1nc2ccc(OCCN3CCOCC3)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](NC(=O)OC(C)(C)C)C(=O)N2C1
• InChI: InChI=1S/C46H64N6O10S/c1-6-34-38-32(33-26-31(14-15-35(33)47-34)60-25-22-51-20-23-59-24-21-51)16-17-45(61-38)28-37-39(53)49-46(41(55)50-63(57,58)44(5)18-19-44)27-30(46)12-10-8-7-9-11-13-36(40(54)52(37)29-45)48-42(56)62-43(2,3)4/h10,12,14-15,26,30,36-37H,6-9,11,13,16-25,27-29H2,1-5H3,(H,48,56)(H,49,53)(H,50,55)/b12-10-/t30-,36+,37+,45-,46-/m1/s1
• InChIKey: FEXPSDFAXFPVAA-JONSSPSQSA-N
• XLogP: 4.46
• TPSA: 194.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	893.12
LogP ≤ 5	4.46
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 tert-butyl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-5-ethyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-9-(2-morpholin-4-ylethoxy)-2',15'-dioxospiro[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 tert-butyl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-5-ethyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-9-(2-morpholin-4-ylethoxy)-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate (CID 90059965) is tert-butyl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-5-ethyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-9-(2-morpholin-4-ylethoxy)-2',15'-dioxospiro[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 tert-butyl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-5-ethyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-9-(2-morpholin-4-ylethoxy)-2',15'-dioxospiro[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 tert-butyl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-5-ethyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-9-(2-morpholin-4-ylethoxy)-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate is CCc1nc2ccc(OCCN3CCOCC3)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](NC(=O)OC(C)(C)C)C(=O)N2C1.

What is the InChIKey of tert-butyl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-5-ethyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-9-(2-morpholin-4-ylethoxy)-2',15'-dioxospiro[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 FEXPSDFAXFPVAA-JONSSPSQSA-N. The full InChI is InChI=1S/C46H64N6O10S/c1-6-34-38-32(33-26-31(14-15-35(33)47-34)60-25-22-51-20-23-59-24-21-51)16-17-45(61-38)28-37-39(53)49-46(41(55)50-63(57,58)44(5)18-19-44)27-30(46)12-10-8-7-9-11-13-36(40(54)52(37)29-45)48-42(56)62-43(2,3)4/h10,12,14-15,26,30,36-37H,6-9,11,13,16-25,27-29H2,1-5H3,(H,48,56)(H,49,53)(H,50,55)/b12-10-/t30-,36+,37+,45-,46-/m1/s1.

What are the key properties of tert-butyl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-5-ethyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-9-(2-morpholin-4-ylethoxy)-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate?

tert-butyl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-5-ethyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-9-(2-morpholin-4-ylethoxy)-2',15'-dioxospiro[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 893.12 g/mol, XLogP of 4.46, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-5-ethyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-9-(2-morpholin-4-ylethoxy)-2',15'-dioxospiro[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 90059965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).