(1-methoxy-2-methylpropan-2-yl) N-[(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]carbamate

C41H52F3N5O10S — CID 90059903

About (1-methoxy-2-methylpropan-2-yl) N-[(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]carbamate

(1-methoxy-2-methylpropan-2-yl) N-[(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]carbamate (PubChem CID 90059903) has the molecular formula C41H52F3N5O10S and a molecular weight of 863.95 g/mol. Its IUPAC name is (1-methoxy-2-methylpropan-2-yl) N-[(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]carbamate.

Molecular Properties

• Compound Name: (1-methoxy-2-methylpropan-2-yl) N-[(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]carbamate
• PubChem CID: 90059903
• Molecular Formula: C41H52F3N5O10S
• Molecular Weight: 863.95 g/mol
• Exact Mass: 863.34
• IUPAC Name: (1-methoxy-2-methylpropan-2-yl) N-[(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]carbamate
• SMILES: COCC(C)(C)OC(=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)nc5ccc(OC(F)(F)F)cc45)O3)CN2C1=O
• InChI: InChI=1S/C41H52F3N5O10S/c1-24-32-27(28-19-26(57-41(42,43)44)13-14-29(28)45-24)15-16-39(58-32)21-31-33(50)47-40(35(52)48-60(54,55)38(4)17-18-38)20-25(40)11-9-7-6-8-10-12-30(34(51)49(31)22-39)46-36(53)59-37(2,3)23-56-5/h9,11,13-14,19,25,30-31H,6-8,10,12,15-18,20-23H2,1-5H3,(H,46,53)(H,47,50)(H,48,52)/b11-9-/t25-,30+,31+,39-,40-/m1/s1
• InChIKey: IKTAGKJDZRAJCB-BQZPZGGLSA-N
• XLogP: 5.02
• TPSA: 191.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	863.95
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1-methoxy-2-methylpropan-2-yl) N-[(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]carbamate?

The IUPAC name of (1-methoxy-2-methylpropan-2-yl) N-[(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]carbamate (CID 90059903) is (1-methoxy-2-methylpropan-2-yl) N-[(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]carbamate.

What is the SMILES notation for (1-methoxy-2-methylpropan-2-yl) N-[(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]carbamate?

The canonical SMILES for (1-methoxy-2-methylpropan-2-yl) N-[(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]carbamate is COCC(C)(C)OC(=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)nc5ccc(OC(F)(F)F)cc45)O3)CN2C1=O.

What is the InChIKey of (1-methoxy-2-methylpropan-2-yl) N-[(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]carbamate?

The InChIKey is IKTAGKJDZRAJCB-BQZPZGGLSA-N. The full InChI is InChI=1S/C41H52F3N5O10S/c1-24-32-27(28-19-26(57-41(42,43)44)13-14-29(28)45-24)15-16-39(58-32)21-31-33(50)47-40(35(52)48-60(54,55)38(4)17-18-38)20-25(40)11-9-7-6-8-10-12-30(34(51)49(31)22-39)46-36(53)59-37(2,3)23-56-5/h9,11,13-14,19,25,30-31H,6-8,10,12,15-18,20-23H2,1-5H3,(H,46,53)(H,47,50)(H,48,52)/b11-9-/t25-,30+,31+,39-,40-/m1/s1.

What are the key properties of (1-methoxy-2-methylpropan-2-yl) N-[(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]carbamate?

(1-methoxy-2-methylpropan-2-yl) N-[(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]carbamate has a molecular weight of 863.95 g/mol, XLogP of 5.02, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1-methoxy-2-methylpropan-2-yl) N-[(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]carbamate is sourced from PubChem (CID 90059903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).