2,2-dimethylpropyl N-[(1'S,3R,4'R,7'S,8'Z,15'S)-5-ethyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-9-(3-morpholin-4-ylpropoxy)-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

C49H70N6O10S — CID 144570752

About 2,2-dimethylpropyl N-[(1'S,3R,4'R,7'S,8'Z,15'S)-5-ethyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-9-(3-morpholin-4-ylpropoxy)-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

2,2-dimethylpropyl N-[(1'S,3R,4'R,7'S,8'Z,15'S)-5-ethyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-9-(3-morpholin-4-ylpropoxy)-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 144570752) has the molecular formula C49H70N6O10S and a molecular weight of 935.20 g/mol. Its IUPAC name is 2,2-dimethylpropyl N-[(1'S,3R,4'R,7'S,8'Z,15'S)-5-ethyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-9-(3-morpholin-4-ylpropoxy)-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: 2,2-dimethylpropyl N-[(1'S,3R,4'R,7'S,8'Z,15'S)-5-ethyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-9-(3-morpholin-4-ylpropoxy)-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: 144570752
• Molecular Formula: C49H70N6O10S
• Molecular Weight: 935.20 g/mol
• Exact Mass: 934.49
• IUPAC Name: 2,2-dimethylpropyl N-[(1'S,3R,4'R,7'S,8'Z,15'S)-5-ethyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-9-(3-morpholin-4-ylpropoxy)-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(OCCCN3CCOCC3)cc2c2c1O[C@]1(CC2)C[C@H]2C(=O)N[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)CC[C@H]3/C=C\CCCCC[C@H](NC(=O)OCC(C)(C)C)C(=O)N2C1
• InChI: InChI=1S/C49H70N6O10S/c1-6-37-41-35(36-29-34(15-16-38(36)50-37)63-26-12-23-54-24-27-62-28-25-54)18-19-48(65-41)30-40-42(56)52-49(44(58)53-66(60,61)47(5)21-22-47)20-17-33(49)13-10-8-7-9-11-14-39(43(57)55(40)31-48)51-45(59)64-32-46(2,3)4/h10,13,15-16,29,33,39-40H,6-9,11-12,14,17-28,30-32H2,1-5H3,(H,51,59)(H,52,56)(H,53,58)/b13-10-/t33-,39+,40+,48-,49-/m1/s1
• InChIKey: CXCQNEYRXCXJJQ-SEUYOXJOSA-N
• XLogP: 5.49
• TPSA: 194.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	935.20
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl N-[(1'S,3R,4'R,7'S,8'Z,15'S)-5-ethyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-9-(3-morpholin-4-ylpropoxy)-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 2,2-dimethylpropyl N-[(1'S,3R,4'R,7'S,8'Z,15'S)-5-ethyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-9-(3-morpholin-4-ylpropoxy)-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 144570752) is 2,2-dimethylpropyl N-[(1'S,3R,4'R,7'S,8'Z,15'S)-5-ethyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-9-(3-morpholin-4-ylpropoxy)-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 2,2-dimethylpropyl N-[(1'S,3R,4'R,7'S,8'Z,15'S)-5-ethyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-9-(3-morpholin-4-ylpropoxy)-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 2,2-dimethylpropyl N-[(1'S,3R,4'R,7'S,8'Z,15'S)-5-ethyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-9-(3-morpholin-4-ylpropoxy)-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(OCCCN3CCOCC3)cc2c2c1O[C@]1(CC2)C[C@H]2C(=O)N[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)CC[C@H]3/C=C\CCCCC[C@H](NC(=O)OCC(C)(C)C)C(=O)N2C1.

What is the InChIKey of 2,2-dimethylpropyl N-[(1'S,3R,4'R,7'S,8'Z,15'S)-5-ethyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-9-(3-morpholin-4-ylpropoxy)-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 CXCQNEYRXCXJJQ-SEUYOXJOSA-N. The full InChI is InChI=1S/C49H70N6O10S/c1-6-37-41-35(36-29-34(15-16-38(36)50-37)63-26-12-23-54-24-27-62-28-25-54)18-19-48(65-41)30-40-42(56)52-49(44(58)53-66(60,61)47(5)21-22-47)20-17-33(49)13-10-8-7-9-11-14-39(43(57)55(40)31-48)51-45(59)64-32-46(2,3)4/h10,13,15-16,29,33,39-40H,6-9,11-12,14,17-28,30-32H2,1-5H3,(H,51,59)(H,52,56)(H,53,58)/b13-10-/t33-,39+,40+,48-,49-/m1/s1.

What are the key properties of 2,2-dimethylpropyl N-[(1'S,3R,4'R,7'S,8'Z,15'S)-5-ethyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-9-(3-morpholin-4-ylpropoxy)-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?

2,2-dimethylpropyl N-[(1'S,3R,4'R,7'S,8'Z,15'S)-5-ethyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-9-(3-morpholin-4-ylpropoxy)-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 935.20 g/mol, XLogP of 5.49, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropyl N-[(1'S,3R,4'R,7'S,8'Z,15'S)-5-ethyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-9-(3-morpholin-4-ylpropoxy)-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 144570752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).