2,2-dimethylpropyl N-[4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-9-(2-morpholin-4-ylethoxy)-2',16'-dioxo-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

C47H63F3N6O10S — CID 123756830

About 2,2-dimethylpropyl N-[4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-9-(2-morpholin-4-ylethoxy)-2',16'-dioxo-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

2,2-dimethylpropyl N-[4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-9-(2-morpholin-4-ylethoxy)-2',16'-dioxo-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 123756830) has the molecular formula C47H63F3N6O10S and a molecular weight of 961.11 g/mol. Its IUPAC name is 2,2-dimethylpropyl N-[4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-9-(2-morpholin-4-ylethoxy)-2',16'-dioxo-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: 2,2-dimethylpropyl N-[4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-9-(2-morpholin-4-ylethoxy)-2',16'-dioxo-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: 123756830
• Molecular Formula: C47H63F3N6O10S
• Molecular Weight: 961.11 g/mol
• Exact Mass: 960.43
• IUPAC Name: 2,2-dimethylpropyl N-[4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-9-(2-morpholin-4-ylethoxy)-2',16'-dioxo-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)COC(=O)NC1CCCCCC=CC2CCC2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)C2CC3(CCc4c(c(C(F)(F)F)nc5ccc(OCCN6CCOCC6)cc45)O3)CN2C1=O
• InChI: InChI=1S/C47H63F3N6O10S/c1-43(2,3)29-65-42(60)52-35-11-9-7-5-6-8-10-30-14-17-46(30,41(59)54-67(61,62)44(4)18-19-44)53-39(57)36-27-45(28-56(36)40(35)58)16-15-32-33-26-31(64-25-22-55-20-23-63-24-21-55)12-13-34(33)51-38(37(32)66-45)47(48,49)50/h8,10,12-13,26,30,35-36H,5-7,9,11,14-25,27-29H2,1-4H3,(H,52,60)(H,53,57)(H,54,59)
• InChIKey: LUVYJYWMHDFYJS-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 194.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	961.11
LogP ≤ 5	5.55
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 2,2-dimethylpropyl N-[4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-9-(2-morpholin-4-ylethoxy)-2',16'-dioxo-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 2,2-dimethylpropyl N-[4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-9-(2-morpholin-4-ylethoxy)-2',16'-dioxo-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 123756830) is 2,2-dimethylpropyl N-[4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-9-(2-morpholin-4-ylethoxy)-2',16'-dioxo-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 2,2-dimethylpropyl N-[4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-9-(2-morpholin-4-ylethoxy)-2',16'-dioxo-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 2,2-dimethylpropyl N-[4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-9-(2-morpholin-4-ylethoxy)-2',16'-dioxo-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)COC(=O)NC1CCCCCC=CC2CCC2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)C2CC3(CCc4c(c(C(F)(F)F)nc5ccc(OCCN6CCOCC6)cc45)O3)CN2C1=O.

What is the InChIKey of 2,2-dimethylpropyl N-[4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-9-(2-morpholin-4-ylethoxy)-2',16'-dioxo-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 LUVYJYWMHDFYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H63F3N6O10S/c1-43(2,3)29-65-42(60)52-35-11-9-7-5-6-8-10-30-14-17-46(30,41(59)54-67(61,62)44(4)18-19-44)53-39(57)36-27-45(28-56(36)40(35)58)16-15-32-33-26-31(64-25-22-55-20-23-63-24-21-55)12-13-34(33)51-38(37(32)66-45)47(48,49)50/h8,10,12-13,26,30,35-36H,5-7,9,11,14-25,27-29H2,1-4H3,(H,52,60)(H,53,57)(H,54,59).

What are the key properties of 2,2-dimethylpropyl N-[4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-9-(2-morpholin-4-ylethoxy)-2',16'-dioxo-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?

2,2-dimethylpropyl N-[4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-9-(2-morpholin-4-ylethoxy)-2',16'-dioxo-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 961.11 g/mol, XLogP of 5.55, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropyl N-[4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-9-(2-morpholin-4-ylethoxy)-2',16'-dioxo-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 123756830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).