tert-butyl N-[(1'S,3R,4'R,7'S,8'Z,15'S)-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',16'-dioxo-9-(2-piperidin-1-ylethoxy)-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-15'-yl]carbamate

C47H63F3N6O9S — CID 144570977

About tert-butyl N-[(1'S,3R,4'R,7'S,8'Z,15'S)-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',16'-dioxo-9-(2-piperidin-1-ylethoxy)-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-15'-yl]carbamate

tert-butyl N-[(1'S,3R,4'R,7'S,8'Z,15'S)-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',16'-dioxo-9-(2-piperidin-1-ylethoxy)-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-15'-yl]carbamate (PubChem CID 144570977) has the molecular formula C47H63F3N6O9S and a molecular weight of 945.11 g/mol. Its IUPAC name is tert-butyl N-[(1'S,3R,4'R,7'S,8'Z,15'S)-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',16'-dioxo-9-(2-piperidin-1-ylethoxy)-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-15'-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1'S,3R,4'R,7'S,8'Z,15'S)-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',16'-dioxo-9-(2-piperidin-1-ylethoxy)-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-15'-yl]carbamate
• PubChem CID: 144570977
• Molecular Formula: C47H63F3N6O9S
• Molecular Weight: 945.11 g/mol
• Exact Mass: 944.43
• IUPAC Name: tert-butyl N-[(1'S,3R,4'R,7'S,8'Z,15'S)-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',16'-dioxo-9-(2-piperidin-1-ylethoxy)-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-15'-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2CC[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)[C@@H]2C[C@]3(CCc4c(c(C(F)(F)F)nc5ccc(OCCN6CCCCC6)cc45)O3)CN2C1=O
• InChI: InChI=1S/C47H63F3N6O9S/c1-43(2,3)65-42(60)52-35-14-10-7-5-6-9-13-30-17-20-46(30,41(59)54-66(61,62)44(4)21-22-44)53-39(57)36-28-45(29-56(36)40(35)58)19-18-32-33-27-31(63-26-25-55-23-11-8-12-24-55)15-16-34(33)51-38(37(32)64-45)47(48,49)50/h9,13,15-16,27,30,35-36H,5-8,10-12,14,17-26,28-29H2,1-4H3,(H,52,60)(H,53,57)(H,54,59)/b13-9-/t30-,35+,36+,45-,46-/m1/s1
• InChIKey: FDCXSNNFEWNBOB-AHGDKEKASA-N
• XLogP: 6.46
• TPSA: 185.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	945.11
LogP ≤ 5	6.46
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 tert-butyl N-[(1'S,3R,4'R,7'S,8'Z,15'S)-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',16'-dioxo-9-(2-piperidin-1-ylethoxy)-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-15'-yl]carbamate?

The IUPAC name of tert-butyl N-[(1'S,3R,4'R,7'S,8'Z,15'S)-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',16'-dioxo-9-(2-piperidin-1-ylethoxy)-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-15'-yl]carbamate (CID 144570977) is tert-butyl N-[(1'S,3R,4'R,7'S,8'Z,15'S)-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',16'-dioxo-9-(2-piperidin-1-ylethoxy)-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-15'-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(1'S,3R,4'R,7'S,8'Z,15'S)-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',16'-dioxo-9-(2-piperidin-1-ylethoxy)-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-15'-yl]carbamate?

The canonical SMILES for tert-butyl N-[(1'S,3R,4'R,7'S,8'Z,15'S)-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',16'-dioxo-9-(2-piperidin-1-ylethoxy)-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-15'-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2CC[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)[C@@H]2C[C@]3(CCc4c(c(C(F)(F)F)nc5ccc(OCCN6CCCCC6)cc45)O3)CN2C1=O.

What is the InChIKey of tert-butyl N-[(1'S,3R,4'R,7'S,8'Z,15'S)-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',16'-dioxo-9-(2-piperidin-1-ylethoxy)-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-15'-yl]carbamate?

The InChIKey is FDCXSNNFEWNBOB-AHGDKEKASA-N. The full InChI is InChI=1S/C47H63F3N6O9S/c1-43(2,3)65-42(60)52-35-14-10-7-5-6-9-13-30-17-20-46(30,41(59)54-66(61,62)44(4)21-22-44)53-39(57)36-28-45(29-56(36)40(35)58)19-18-32-33-27-31(63-26-25-55-23-11-8-12-24-55)15-16-34(33)51-38(37(32)64-45)47(48,49)50/h9,13,15-16,27,30,35-36H,5-8,10-12,14,17-26,28-29H2,1-4H3,(H,52,60)(H,53,57)(H,54,59)/b13-9-/t30-,35+,36+,45-,46-/m1/s1.

What are the key properties of tert-butyl N-[(1'S,3R,4'R,7'S,8'Z,15'S)-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',16'-dioxo-9-(2-piperidin-1-ylethoxy)-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-15'-yl]carbamate?

tert-butyl N-[(1'S,3R,4'R,7'S,8'Z,15'S)-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',16'-dioxo-9-(2-piperidin-1-ylethoxy)-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-15'-yl]carbamate has a molecular weight of 945.11 g/mol, XLogP of 6.46, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1'S,3R,4'R,7'S,8'Z,15'S)-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',16'-dioxo-9-(2-piperidin-1-ylethoxy)-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-15'-yl]carbamate is sourced from PubChem (CID 144570977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).