tert-butyl N-[(1'S,3R,4'R,6'R,7'Z)-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

C39H48F3N5O9S — CID 73387834

About tert-butyl N-[(1'S,3R,4'R,6'R,7'Z)-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

tert-butyl N-[(1'S,3R,4'R,6'R,7'Z)-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 73387834) has the molecular formula C39H48F3N5O9S and a molecular weight of 819.90 g/mol. Its IUPAC name is tert-butyl N-[(1'S,3R,4'R,6'R,7'Z)-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: tert-butyl N-[(1'S,3R,4'R,6'R,7'Z)-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: 73387834
• Molecular Formula: C39H48F3N5O9S
• Molecular Weight: 819.90 g/mol
• Exact Mass: 819.31
• IUPAC Name: tert-butyl N-[(1'S,3R,4'R,6'R,7'Z)-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: CC(C)(C)OC(=O)NC1CCCCC/C=C\[C@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)[C@@H]2C[C@]3(CCc4c(cnc5ccc(OC(F)(F)F)cc45)O3)CN2C1=O
• InChI: InChI=1S/C39H48F3N5O9S/c1-35(2,3)56-34(51)44-28-11-9-7-5-6-8-10-23-19-38(23,33(50)46-57(52,53)36(4)16-17-36)45-31(48)29-20-37(22-47(29)32(28)49)15-14-25-26-18-24(54-39(40,41)42)12-13-27(26)43-21-30(25)55-37/h8,10,12-13,18,21,23,28-29H,5-7,9,11,14-17,19-20,22H2,1-4H3,(H,44,51)(H,45,48)(H,46,50)/b10-8-/t23-,28?,29-,37+,38+/m0/s1
• InChIKey: UFUMASJIPQGACK-DAQYBTSDSA-N
• XLogP: 5.09
• TPSA: 182.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.90
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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'R,7'Z)-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 tert-butyl N-[(1'S,3R,4'R,6'R,7'Z)-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 73387834) is tert-butyl N-[(1'S,3R,4'R,6'R,7'Z)-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 tert-butyl N-[(1'S,3R,4'R,6'R,7'Z)-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 tert-butyl N-[(1'S,3R,4'R,6'R,7'Z)-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 CC(C)(C)OC(=O)NC1CCCCC/C=C\[C@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)[C@@H]2C[C@]3(CCc4c(cnc5ccc(OC(F)(F)F)cc45)O3)CN2C1=O.

What is the InChIKey of tert-butyl N-[(1'S,3R,4'R,6'R,7'Z)-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 UFUMASJIPQGACK-DAQYBTSDSA-N. The full InChI is InChI=1S/C39H48F3N5O9S/c1-35(2,3)56-34(51)44-28-11-9-7-5-6-8-10-23-19-38(23,33(50)46-57(52,53)36(4)16-17-36)45-31(48)29-20-37(22-47(29)32(28)49)15-14-25-26-18-24(54-39(40,41)42)12-13-27(26)43-21-30(25)55-37/h8,10,12-13,18,21,23,28-29H,5-7,9,11,14-17,19-20,22H2,1-4H3,(H,44,51)(H,45,48)(H,46,50)/b10-8-/t23-,28?,29-,37+,38+/m0/s1.

What are the key properties of tert-butyl N-[(1'S,3R,4'R,6'R,7'Z)-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?

tert-butyl N-[(1'S,3R,4'R,6'R,7'Z)-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 819.90 g/mol, XLogP of 5.09, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1'S,3R,4'R,6'R,7'Z)-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 73387834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).