cyclopentyl N-[(1'S,3R,6'S,7'Z,14'S)-5-cyclopropyl-9-methoxy-2',15'-dioxo-4'-(pentylsulfonylcarbamoyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate

C44H59N5O9S — CID 144571120

About cyclopentyl N-[(1'S,3R,6'S,7'Z,14'S)-5-cyclopropyl-9-methoxy-2',15'-dioxo-4'-(pentylsulfonylcarbamoyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate

cyclopentyl N-[(1'S,3R,6'S,7'Z,14'S)-5-cyclopropyl-9-methoxy-2',15'-dioxo-4'-(pentylsulfonylcarbamoyl)spiro[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 144571120) has the molecular formula C44H59N5O9S and a molecular weight of 834.05 g/mol. Its IUPAC name is cyclopentyl N-[(1'S,3R,6'S,7'Z,14'S)-5-cyclopropyl-9-methoxy-2',15'-dioxo-4'-(pentylsulfonylcarbamoyl)spiro[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: cyclopentyl N-[(1'S,3R,6'S,7'Z,14'S)-5-cyclopropyl-9-methoxy-2',15'-dioxo-4'-(pentylsulfonylcarbamoyl)spiro[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: 144571120
• Molecular Formula: C44H59N5O9S
• Molecular Weight: 834.05 g/mol
• Exact Mass: 833.40
• IUPAC Name: cyclopentyl N-[(1'S,3R,6'S,7'Z,14'S)-5-cyclopropyl-9-methoxy-2',15'-dioxo-4'-(pentylsulfonylcarbamoyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate
• SMILES: CCCCCS(=O)(=O)NC(=O)C12C[C@H]1/C=C\CCCCC[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@@]3(CCc4c(c(C5CC5)nc5ccc(OC)cc45)O3)C[C@H]1C(=O)N2
• InChI: InChI=1S/C44H59N5O9S/c1-3-4-12-23-59(54,55)48-41(52)44-25-29(44)13-8-6-5-7-9-16-35(46-42(53)57-30-14-10-11-15-30)40(51)49-27-43(26-36(49)39(50)47-44)22-21-32-33-24-31(56-2)19-20-34(33)45-37(28-17-18-28)38(32)58-43/h8,13,19-20,24,28-30,35-36H,3-7,9-12,14-18,21-23,25-27H2,1-2H3,(H,46,53)(H,47,50)(H,48,52)/b13-8-/t29-,35+,36+,43-,44?/m1/s1
• InChIKey: QZRIZXJKWLWKSB-SOLDPLOTSA-N
• XLogP: 5.85
• TPSA: 182.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.05
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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 cyclopentyl N-[(1'S,3R,6'S,7'Z,14'S)-5-cyclopropyl-9-methoxy-2',15'-dioxo-4'-(pentylsulfonylcarbamoyl)spiro[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 cyclopentyl N-[(1'S,3R,6'S,7'Z,14'S)-5-cyclopropyl-9-methoxy-2',15'-dioxo-4'-(pentylsulfonylcarbamoyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate (CID 144571120) is cyclopentyl N-[(1'S,3R,6'S,7'Z,14'S)-5-cyclopropyl-9-methoxy-2',15'-dioxo-4'-(pentylsulfonylcarbamoyl)spiro[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 cyclopentyl N-[(1'S,3R,6'S,7'Z,14'S)-5-cyclopropyl-9-methoxy-2',15'-dioxo-4'-(pentylsulfonylcarbamoyl)spiro[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 cyclopentyl N-[(1'S,3R,6'S,7'Z,14'S)-5-cyclopropyl-9-methoxy-2',15'-dioxo-4'-(pentylsulfonylcarbamoyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate is CCCCCS(=O)(=O)NC(=O)C12C[C@H]1/C=C\CCCCC[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@@]3(CCc4c(c(C5CC5)nc5ccc(OC)cc45)O3)C[C@H]1C(=O)N2.

What is the InChIKey of cyclopentyl N-[(1'S,3R,6'S,7'Z,14'S)-5-cyclopropyl-9-methoxy-2',15'-dioxo-4'-(pentylsulfonylcarbamoyl)spiro[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 QZRIZXJKWLWKSB-SOLDPLOTSA-N. The full InChI is InChI=1S/C44H59N5O9S/c1-3-4-12-23-59(54,55)48-41(52)44-25-29(44)13-8-6-5-7-9-16-35(46-42(53)57-30-14-10-11-15-30)40(51)49-27-43(26-36(49)39(50)47-44)22-21-32-33-24-31(56-2)19-20-34(33)45-37(28-17-18-28)38(32)58-43/h8,13,19-20,24,28-30,35-36H,3-7,9-12,14-18,21-23,25-27H2,1-2H3,(H,46,53)(H,47,50)(H,48,52)/b13-8-/t29-,35+,36+,43-,44?/m1/s1.

What are the key properties of cyclopentyl N-[(1'S,3R,6'S,7'Z,14'S)-5-cyclopropyl-9-methoxy-2',15'-dioxo-4'-(pentylsulfonylcarbamoyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate?

cyclopentyl N-[(1'S,3R,6'S,7'Z,14'S)-5-cyclopropyl-9-methoxy-2',15'-dioxo-4'-(pentylsulfonylcarbamoyl)spiro[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 834.05 g/mol, XLogP of 5.85, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl N-[(1'S,3R,6'S,7'Z,14'S)-5-cyclopropyl-9-methoxy-2',15'-dioxo-4'-(pentylsulfonylcarbamoyl)spiro[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 144571120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).