2-methylpropyl N-[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]carbamate

C39H48F3N5O8S — CID 123815084

About 2-methylpropyl N-[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]carbamate

2-methylpropyl N-[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]carbamate (PubChem CID 123815084) has the molecular formula C39H48F3N5O8S and a molecular weight of 803.90 g/mol. Its IUPAC name is 2-methylpropyl N-[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]carbamate.

Molecular Properties

• Compound Name: 2-methylpropyl N-[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]carbamate
• PubChem CID: 123815084
• Molecular Formula: C39H48F3N5O8S
• Molecular Weight: 803.90 g/mol
• Exact Mass: 803.32
• IUPAC Name: 2-methylpropyl N-[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]carbamate
• SMILES: CC(C)COC(=O)NC1CCCCCC=CC2CC2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)C2CC3(CCc4c(c(C(F)(F)F)nc5ccccc45)O3)CN2C1=O
• InChI: InChI=1S/C39H48F3N5O8S/c1-23(2)21-54-35(51)44-28-14-8-6-4-5-7-11-24-19-38(24,34(50)46-56(52,53)36(3)17-18-36)45-32(48)29-20-37(22-47(29)33(28)49)16-15-26-25-12-9-10-13-27(25)43-31(30(26)55-37)39(40,41)42/h7,9-13,23-24,28-29H,4-6,8,14-22H2,1-3H3,(H,44,51)(H,45,48)(H,46,50)
• InChIKey: ZCFVTDGENVVAFB-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 173.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.90
LogP ≤ 5	5.06
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 2-methylpropyl N-[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]carbamate?

The IUPAC name of 2-methylpropyl N-[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]carbamate (CID 123815084) is 2-methylpropyl N-[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]carbamate.

What is the SMILES notation for 2-methylpropyl N-[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]carbamate?

The canonical SMILES for 2-methylpropyl N-[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]carbamate is CC(C)COC(=O)NC1CCCCCC=CC2CC2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)C2CC3(CCc4c(c(C(F)(F)F)nc5ccccc45)O3)CN2C1=O.

What is the InChIKey of 2-methylpropyl N-[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]carbamate?

The InChIKey is ZCFVTDGENVVAFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48F3N5O8S/c1-23(2)21-54-35(51)44-28-14-8-6-4-5-7-11-24-19-38(24,34(50)46-56(52,53)36(3)17-18-36)45-32(48)29-20-37(22-47(29)33(28)49)16-15-26-25-12-9-10-13-27(25)43-31(30(26)55-37)39(40,41)42/h7,9-13,23-24,28-29H,4-6,8,14-22H2,1-3H3,(H,44,51)(H,45,48)(H,46,50).

What are the key properties of 2-methylpropyl N-[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]carbamate?

2-methylpropyl N-[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]carbamate has a molecular weight of 803.90 g/mol, XLogP of 5.06, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl N-[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]carbamate is sourced from PubChem (CID 123815084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).