tert-butyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-chloro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate

C41H52ClN3O8S — CID 160641819

About tert-butyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-chloro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate

tert-butyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-chloro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate (PubChem CID 160641819) has the molecular formula C41H52ClN3O8S and a molecular weight of 782.40 g/mol. Its IUPAC name is tert-butyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-chloro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-chloro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate
• PubChem CID: 160641819
• Molecular Formula: C41H52ClN3O8S
• Molecular Weight: 782.40 g/mol
• Exact Mass: 781.32
• IUPAC Name: tert-butyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-chloro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate
• SMILES: Cc1nc2ccc(Cl)cc2c2c1O[C@]1(CC2)C[C@H]2C(=O)C[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3/C=C\CCCCC[C@H](CC(=O)OC(C)(C)C)C(=O)N2C1
• InChI: InChI=1S/C41H52ClN3O8S/c1-25-35-29(30-20-28(42)13-14-31(30)43-25)15-16-40(53-35)22-32-33(46)23-41(37(49)44-54(50,51)39(5)17-18-39)21-27(41)12-10-8-6-7-9-11-26(36(48)45(32)24-40)19-34(47)52-38(2,3)4/h10,12-14,20,26-27,32H,6-9,11,15-19,21-24H2,1-5H3,(H,44,49)/b12-10-/t26-,27-,32+,40-,41-/m1/s1
• InChIKey: DDHJHLSQLDPMCS-LQZDDREVSA-N
• XLogP: 6.69
• TPSA: 149.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.40
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-chloro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate?

The IUPAC name of tert-butyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-chloro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate (CID 160641819) is tert-butyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-chloro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate.

What is the SMILES notation for tert-butyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-chloro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate?

The canonical SMILES for tert-butyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-chloro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate is Cc1nc2ccc(Cl)cc2c2c1O[C@]1(CC2)C[C@H]2C(=O)C[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3/C=C\CCCCC[C@H](CC(=O)OC(C)(C)C)C(=O)N2C1.

What is the InChIKey of tert-butyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-chloro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate?

The InChIKey is DDHJHLSQLDPMCS-LQZDDREVSA-N. The full InChI is InChI=1S/C41H52ClN3O8S/c1-25-35-29(30-20-28(42)13-14-31(30)43-25)15-16-40(53-35)22-32-33(46)23-41(37(49)44-54(50,51)39(5)17-18-39)21-27(41)12-10-8-6-7-9-11-26(36(48)45(32)24-40)19-34(47)52-38(2,3)4/h10,12-14,20,26-27,32H,6-9,11,15-19,21-24H2,1-5H3,(H,44,49)/b12-10-/t26-,27-,32+,40-,41-/m1/s1.

What are the key properties of tert-butyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-chloro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate?

tert-butyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-chloro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate has a molecular weight of 782.40 g/mol, XLogP of 6.69, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-chloro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-16-azatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate is sourced from PubChem (CID 160641819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).