[(1'S,3R,4'R,6'S,7'Z,14'S)-9-chloro-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]-(2-methylpropyl)carbamic acid

C39H47ClF3N5O8S — CID 135340665

About [(1'S,3R,4'R,6'S,7'Z,14'S)-9-chloro-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]-(2-methylpropyl)carbamic acid

[(1'S,3R,4'R,6'S,7'Z,14'S)-9-chloro-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]-(2-methylpropyl)carbamic acid (PubChem CID 135340665) has the molecular formula C39H47ClF3N5O8S and a molecular weight of 838.35 g/mol. Its IUPAC name is [(1'S,3R,4'R,6'S,7'Z,14'S)-9-chloro-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]-(2-methylpropyl)carbamic acid.

Molecular Properties

• Compound Name: [(1'S,3R,4'R,6'S,7'Z,14'S)-9-chloro-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]-(2-methylpropyl)carbamic acid
• PubChem CID: 135340665
• Molecular Formula: C39H47ClF3N5O8S
• Molecular Weight: 838.35 g/mol
• Exact Mass: 837.28
• IUPAC Name: [(1'S,3R,4'R,6'S,7'Z,14'S)-9-chloro-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]-(2-methylpropyl)carbamic acid
• SMILES: CC(C)CN(C(=O)O)[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)[C@@H]2C[C@]3(CCc4c(c(C(F)(F)F)nc5ccc(Cl)cc45)O3)CN2C1=O
• InChI: InChI=1S/C39H47ClF3N5O8S/c1-22(2)20-47(35(52)53)28-10-8-6-4-5-7-9-23-18-38(23,34(51)46-57(54,55)36(3)15-16-36)45-32(49)29-19-37(21-48(29)33(28)50)14-13-25-26-17-24(40)11-12-27(26)44-31(30(25)56-37)39(41,42)43/h7,9,11-12,17,22-23,28-29H,4-6,8,10,13-16,18-21H2,1-3H3,(H,45,49)(H,46,51)(H,52,53)/b9-7-/t23-,28+,29+,37-,38-/m1/s1
• InChIKey: PMDFBRDMPQOKNR-KRUMCLPLSA-N
• XLogP: 5.97
• TPSA: 175.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.35
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1'S,3R,4'R,6'S,7'Z,14'S)-9-chloro-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]-(2-methylpropyl)carbamic acid?

The IUPAC name of [(1'S,3R,4'R,6'S,7'Z,14'S)-9-chloro-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]-(2-methylpropyl)carbamic acid (CID 135340665) is [(1'S,3R,4'R,6'S,7'Z,14'S)-9-chloro-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]-(2-methylpropyl)carbamic acid.

What is the SMILES notation for [(1'S,3R,4'R,6'S,7'Z,14'S)-9-chloro-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]-(2-methylpropyl)carbamic acid?

The canonical SMILES for [(1'S,3R,4'R,6'S,7'Z,14'S)-9-chloro-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]-(2-methylpropyl)carbamic acid is CC(C)CN(C(=O)O)[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)[C@@H]2C[C@]3(CCc4c(c(C(F)(F)F)nc5ccc(Cl)cc45)O3)CN2C1=O.

What is the InChIKey of [(1'S,3R,4'R,6'S,7'Z,14'S)-9-chloro-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]-(2-methylpropyl)carbamic acid?

The InChIKey is PMDFBRDMPQOKNR-KRUMCLPLSA-N. The full InChI is InChI=1S/C39H47ClF3N5O8S/c1-22(2)20-47(35(52)53)28-10-8-6-4-5-7-9-23-18-38(23,34(51)46-57(54,55)36(3)15-16-36)45-32(49)29-19-37(21-48(29)33(28)50)14-13-25-26-17-24(40)11-12-27(26)44-31(30(25)56-37)39(41,42)43/h7,9,11-12,17,22-23,28-29H,4-6,8,10,13-16,18-21H2,1-3H3,(H,45,49)(H,46,51)(H,52,53)/b9-7-/t23-,28+,29+,37-,38-/m1/s1.

What are the key properties of [(1'S,3R,4'R,6'S,7'Z,14'S)-9-chloro-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]-(2-methylpropyl)carbamic acid?

[(1'S,3R,4'R,6'S,7'Z,14'S)-9-chloro-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]-(2-methylpropyl)carbamic acid has a molecular weight of 838.35 g/mol, XLogP of 5.97, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1'S,3R,4'R,6'S,7'Z,14'S)-9-chloro-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]-(2-methylpropyl)carbamic acid is sourced from PubChem (CID 135340665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).