tert-butyl N-[5-ethyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-9-(2-morpholin-4-ylethoxy)-2',16'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-15'-yl]carbamate

C47H66N6O10S — CID 123626911

About tert-butyl N-[5-ethyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-9-(2-morpholin-4-ylethoxy)-2',16'-dioxospiro[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-[5-ethyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-9-(2-morpholin-4-ylethoxy)-2',16'-dioxospiro[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 123626911) has the molecular formula C47H66N6O10S and a molecular weight of 907.14 g/mol. Its IUPAC name is tert-butyl N-[5-ethyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-9-(2-morpholin-4-ylethoxy)-2',16'-dioxospiro[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-[5-ethyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-9-(2-morpholin-4-ylethoxy)-2',16'-dioxospiro[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: 123626911
• Molecular Formula: C47H66N6O10S
• Molecular Weight: 907.14 g/mol
• Exact Mass: 906.46
• IUPAC Name: tert-butyl N-[5-ethyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-9-(2-morpholin-4-ylethoxy)-2',16'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-15'-yl]carbamate
• SMILES: CCc1nc2ccc(OCCN3CCOCC3)cc2c2c1OC1(CC2)CC2C(=O)NC3(C(=O)NS(=O)(=O)C4(C)CC4)CCC3C=CCCCCCC(NC(=O)OC(C)(C)C)C(=O)N2C1
• InChI: InChI=1S/C47H66N6O10S/c1-6-35-39-33(34-28-32(14-15-36(34)48-35)61-27-24-52-22-25-60-26-23-52)17-18-46(62-39)29-38-40(54)50-47(42(56)51-64(58,59)45(5)20-21-45)19-16-31(47)12-10-8-7-9-11-13-37(41(55)53(38)30-46)49-43(57)63-44(2,3)4/h10,12,14-15,28,31,37-38H,6-9,11,13,16-27,29-30H2,1-5H3,(H,49,57)(H,50,54)(H,51,56)
• InChIKey: JSFOXCZTQSYUDI-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 194.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	907.14
LogP ≤ 5	4.85
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-[5-ethyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-9-(2-morpholin-4-ylethoxy)-2',16'-dioxospiro[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-[5-ethyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-9-(2-morpholin-4-ylethoxy)-2',16'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-15'-yl]carbamate (CID 123626911) is tert-butyl N-[5-ethyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-9-(2-morpholin-4-ylethoxy)-2',16'-dioxospiro[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-[5-ethyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-9-(2-morpholin-4-ylethoxy)-2',16'-dioxospiro[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-[5-ethyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-9-(2-morpholin-4-ylethoxy)-2',16'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-15'-yl]carbamate is CCc1nc2ccc(OCCN3CCOCC3)cc2c2c1OC1(CC2)CC2C(=O)NC3(C(=O)NS(=O)(=O)C4(C)CC4)CCC3C=CCCCCCC(NC(=O)OC(C)(C)C)C(=O)N2C1.

What is the InChIKey of tert-butyl N-[5-ethyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-9-(2-morpholin-4-ylethoxy)-2',16'-dioxospiro[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 JSFOXCZTQSYUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H66N6O10S/c1-6-35-39-33(34-28-32(14-15-36(34)48-35)61-27-24-52-22-25-60-26-23-52)17-18-46(62-39)29-38-40(54)50-47(42(56)51-64(58,59)45(5)20-21-45)19-16-31(47)12-10-8-7-9-11-13-37(41(55)53(38)30-46)49-43(57)63-44(2,3)4/h10,12,14-15,28,31,37-38H,6-9,11,13,16-27,29-30H2,1-5H3,(H,49,57)(H,50,54)(H,51,56).

What are the key properties of tert-butyl N-[5-ethyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-9-(2-morpholin-4-ylethoxy)-2',16'-dioxospiro[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-[5-ethyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-9-(2-morpholin-4-ylethoxy)-2',16'-dioxospiro[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 907.14 g/mol, XLogP of 4.85, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-ethyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-9-(2-morpholin-4-ylethoxy)-2',16'-dioxospiro[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 123626911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).