[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl] 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

C42H53N5O8S — CID 140634774

About [(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl] 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

[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl] 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 140634774) has the molecular formula C42H53N5O8S and a molecular weight of 787.98 g/mol. Its IUPAC name is [(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl] 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: [(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl] 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: 140634774
• Molecular Formula: C42H53N5O8S
• Molecular Weight: 787.98 g/mol
• Exact Mass: 787.36
• IUPAC Name: [(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl] 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]3C[C@H]4CC[C@@H]3C4)C(=O)N2C1
• InChI: InChI=1S/C42H53N5O8S/c1-25-35-30(29-11-8-9-12-31(29)43-25)16-17-41(55-35)23-33-36(48)45-42(38(50)46-56(52,53)40(2)18-19-40)22-28(42)10-6-4-3-5-7-13-32(37(49)47(33)24-41)44-39(51)54-34-21-26-14-15-27(34)20-26/h6,8-12,26-28,32-34H,3-5,7,13-24H2,1-2H3,(H,44,51)(H,45,48)(H,46,50)/b10-6-/t26-,27+,28+,32-,33-,34-,41+,42+/m0/s1
• InChIKey: XJRTTYQOQDDCIY-OLKRGHHOSA-N
• XLogP: 4.89
• TPSA: 173.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	787.98
LogP ≤ 5	4.89
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 [(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl] 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 [(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl] 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 140634774) is [(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl] 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 [(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl] 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 [(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl] 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]3C[C@H]4CC[C@@H]3C4)C(=O)N2C1.

What is the InChIKey of [(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl] 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 XJRTTYQOQDDCIY-OLKRGHHOSA-N. The full InChI is InChI=1S/C42H53N5O8S/c1-25-35-30(29-11-8-9-12-31(29)43-25)16-17-41(55-35)23-33-36(48)45-42(38(50)46-56(52,53)40(2)18-19-40)22-28(42)10-6-4-3-5-7-13-32(37(49)47(33)24-41)44-39(51)54-34-21-26-14-15-27(34)20-26/h6,8-12,26-28,32-34H,3-5,7,13-24H2,1-2H3,(H,44,51)(H,45,48)(H,46,50)/b10-6-/t26-,27+,28+,32-,33-,34-,41+,42+/m0/s1.

What are the key properties of [(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl] 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?

[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl] 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 787.98 g/mol, XLogP of 4.89, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl] 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 140634774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).