[(1S,2R)-2-bicyclo[4.2.0]octanyl] N-[(1'S,3R,4'R,6'S,7'Z,14'S)-5-methyl-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

C43H55N5O8S — CID 148745225

About [(1S,2R)-2-bicyclo[4.2.0]octanyl] N-[(1'S,3R,4'R,6'S,7'Z,14'S)-5-methyl-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

[(1S,2R)-2-bicyclo[4.2.0]octanyl] N-[(1'S,3R,4'R,6'S,7'Z,14'S)-5-methyl-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 148745225) has the molecular formula C43H55N5O8S and a molecular weight of 802.01 g/mol. Its IUPAC name is [(1S,2R)-2-bicyclo[4.2.0]octanyl] N-[(1'S,3R,4'R,6'S,7'Z,14'S)-5-methyl-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: [(1S,2R)-2-bicyclo[4.2.0]octanyl] N-[(1'S,3R,4'R,6'S,7'Z,14'S)-5-methyl-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: 148745225
• Molecular Formula: C43H55N5O8S
• Molecular Weight: 802.01 g/mol
• Exact Mass: 801.38
• IUPAC Name: [(1S,2R)-2-bicyclo[4.2.0]octanyl] N-[(1'S,3R,4'R,6'S,7'Z,14'S)-5-methyl-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: Cc1nc2ccccc2c2c1O[C@]1(CC2)C[C@H]2C(=O)N[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3/C=C\CCCCC[C@H](NC(=O)O[C@@H]3CCCC4CC[C@@H]43)C(=O)N2C1
• InChI: InChI=1S/C43H55N5O8S/c1-26-36-31(30-13-8-9-14-32(30)44-26)19-20-42(56-36)24-34-37(49)46-43(39(51)47-57(53,54)41(2)21-22-41)23-28(43)12-6-4-3-5-7-15-33(38(50)48(34)25-42)45-40(52)55-35-16-10-11-27-17-18-29(27)35/h6,8-9,12-14,27-29,33-35H,3-5,7,10-11,15-25H2,1-2H3,(H,45,52)(H,46,49)(H,47,51)/b12-6-/t27?,28-,29+,33+,34+,35-,42-,43-/m1/s1
• InChIKey: ODPSYNHLPRYFCD-CFNOPYMJSA-N
• XLogP: 5.28
• TPSA: 173.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.01
LogP ≤ 5	5.28
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 [(1S,2R)-2-bicyclo[4.2.0]octanyl] N-[(1'S,3R,4'R,6'S,7'Z,14'S)-5-methyl-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 [(1S,2R)-2-bicyclo[4.2.0]octanyl] N-[(1'S,3R,4'R,6'S,7'Z,14'S)-5-methyl-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 148745225) is [(1S,2R)-2-bicyclo[4.2.0]octanyl] N-[(1'S,3R,4'R,6'S,7'Z,14'S)-5-methyl-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 [(1S,2R)-2-bicyclo[4.2.0]octanyl] N-[(1'S,3R,4'R,6'S,7'Z,14'S)-5-methyl-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 [(1S,2R)-2-bicyclo[4.2.0]octanyl] N-[(1'S,3R,4'R,6'S,7'Z,14'S)-5-methyl-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 Cc1nc2ccccc2c2c1O[C@]1(CC2)C[C@H]2C(=O)N[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3/C=C\CCCCC[C@H](NC(=O)O[C@@H]3CCCC4CC[C@@H]43)C(=O)N2C1.

What is the InChIKey of [(1S,2R)-2-bicyclo[4.2.0]octanyl] N-[(1'S,3R,4'R,6'S,7'Z,14'S)-5-methyl-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 ODPSYNHLPRYFCD-CFNOPYMJSA-N. The full InChI is InChI=1S/C43H55N5O8S/c1-26-36-31(30-13-8-9-14-32(30)44-26)19-20-42(56-36)24-34-37(49)46-43(39(51)47-57(53,54)41(2)21-22-41)23-28(43)12-6-4-3-5-7-15-33(38(50)48(34)25-42)45-40(52)55-35-16-10-11-27-17-18-29(27)35/h6,8-9,12-14,27-29,33-35H,3-5,7,10-11,15-25H2,1-2H3,(H,45,52)(H,46,49)(H,47,51)/b12-6-/t27?,28-,29+,33+,34+,35-,42-,43-/m1/s1.

What are the key properties of [(1S,2R)-2-bicyclo[4.2.0]octanyl] N-[(1'S,3R,4'R,6'S,7'Z,14'S)-5-methyl-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?

[(1S,2R)-2-bicyclo[4.2.0]octanyl] N-[(1'S,3R,4'R,6'S,7'Z,14'S)-5-methyl-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 802.01 g/mol, XLogP of 5.28, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R)-2-bicyclo[4.2.0]octanyl] N-[(1'S,3R,4'R,6'S,7'Z,14'S)-5-methyl-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 148745225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).