(1-cyclopropylcyclopropyl) N-[(1'S,3R,4'R,6'S,7'Z,14'S)-5-cyclopropyl-7-fluoro-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate

C43H52FN5O8S — CID 135340486

About (1-cyclopropylcyclopropyl) N-[(1'S,3R,4'R,6'S,7'Z,14'S)-5-cyclopropyl-7-fluoro-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate

(1-cyclopropylcyclopropyl) N-[(1'S,3R,4'R,6'S,7'Z,14'S)-5-cyclopropyl-7-fluoro-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate (PubChem CID 135340486) has the molecular formula C43H52FN5O8S and a molecular weight of 817.98 g/mol. Its IUPAC name is (1-cyclopropylcyclopropyl) N-[(1'S,3R,4'R,6'S,7'Z,14'S)-5-cyclopropyl-7-fluoro-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate.

Molecular Properties

• Compound Name: (1-cyclopropylcyclopropyl) N-[(1'S,3R,4'R,6'S,7'Z,14'S)-5-cyclopropyl-7-fluoro-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate
• PubChem CID: 135340486
• Molecular Formula: C43H52FN5O8S
• Molecular Weight: 817.98 g/mol
• Exact Mass: 817.35
• IUPAC Name: (1-cyclopropylcyclopropyl) N-[(1'S,3R,4'R,6'S,7'Z,14'S)-5-cyclopropyl-7-fluoro-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate
• SMILES: CC1(S(=O)(=O)NC(=O)[C@@]23C[C@H]2/C=C\CCCCC[C@H](NC(=O)OC2(C4CC4)CC2)C(=O)N2C[C@@]4(CCc5c(c(C6CC6)nc6c(F)cccc56)O4)C[C@H]2C(=O)N3)CC1
• InChI: InChI=1S/C43H52FN5O8S/c1-40(18-19-40)58(54,55)48-38(52)43-22-27(43)8-5-3-2-4-6-11-31(45-39(53)57-42(20-21-42)26-14-15-26)37(51)49-24-41(23-32(49)36(50)47-43)17-16-29-28-9-7-10-30(44)34(28)46-33(25-12-13-25)35(29)56-41/h5,7-10,25-27,31-32H,2-4,6,11-24H2,1H3,(H,45,53)(H,47,50)(H,48,52)/b8-5-/t27-,31+,32+,41-,43-/m1/s1
• InChIKey: FNVJDZPMUUAFNJ-TUUIJYDYSA-N
• XLogP: 5.35
• TPSA: 173.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.98
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	3
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 (1-cyclopropylcyclopropyl) N-[(1'S,3R,4'R,6'S,7'Z,14'S)-5-cyclopropyl-7-fluoro-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate?

The IUPAC name of (1-cyclopropylcyclopropyl) N-[(1'S,3R,4'R,6'S,7'Z,14'S)-5-cyclopropyl-7-fluoro-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate (CID 135340486) is (1-cyclopropylcyclopropyl) N-[(1'S,3R,4'R,6'S,7'Z,14'S)-5-cyclopropyl-7-fluoro-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate.

What is the SMILES notation for (1-cyclopropylcyclopropyl) N-[(1'S,3R,4'R,6'S,7'Z,14'S)-5-cyclopropyl-7-fluoro-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate?

The canonical SMILES for (1-cyclopropylcyclopropyl) N-[(1'S,3R,4'R,6'S,7'Z,14'S)-5-cyclopropyl-7-fluoro-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate is CC1(S(=O)(=O)NC(=O)[C@@]23C[C@H]2/C=C\CCCCC[C@H](NC(=O)OC2(C4CC4)CC2)C(=O)N2C[C@@]4(CCc5c(c(C6CC6)nc6c(F)cccc56)O4)C[C@H]2C(=O)N3)CC1.

What is the InChIKey of (1-cyclopropylcyclopropyl) N-[(1'S,3R,4'R,6'S,7'Z,14'S)-5-cyclopropyl-7-fluoro-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate?

The InChIKey is FNVJDZPMUUAFNJ-TUUIJYDYSA-N. The full InChI is InChI=1S/C43H52FN5O8S/c1-40(18-19-40)58(54,55)48-38(52)43-22-27(43)8-5-3-2-4-6-11-31(45-39(53)57-42(20-21-42)26-14-15-26)37(51)49-24-41(23-32(49)36(50)47-43)17-16-29-28-9-7-10-30(44)34(28)46-33(25-12-13-25)35(29)56-41/h5,7-10,25-27,31-32H,2-4,6,11-24H2,1H3,(H,45,53)(H,47,50)(H,48,52)/b8-5-/t27-,31+,32+,41-,43-/m1/s1.

What are the key properties of (1-cyclopropylcyclopropyl) N-[(1'S,3R,4'R,6'S,7'Z,14'S)-5-cyclopropyl-7-fluoro-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate?

(1-cyclopropylcyclopropyl) N-[(1'S,3R,4'R,6'S,7'Z,14'S)-5-cyclopropyl-7-fluoro-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate has a molecular weight of 817.98 g/mol, XLogP of 5.35, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1-cyclopropylcyclopropyl) N-[(1'S,3R,4'R,6'S,7'Z,14'S)-5-cyclopropyl-7-fluoro-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate is sourced from PubChem (CID 135340486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).