tert-butyl N-[9-methoxy-4'-[[(1-methylcyclopropyl)sulfonylamino]methyl]-2',16'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-15'-yl]carbamate

C41H54F3N5O8S — CID 123282120

About tert-butyl N-[9-methoxy-4'-[[(1-methylcyclopropyl)sulfonylamino]methyl]-2',16'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-15'-yl]carbamate

tert-butyl N-[9-methoxy-4'-[[(1-methylcyclopropyl)sulfonylamino]methyl]-2',16'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-15'-yl]carbamate (PubChem CID 123282120) has the molecular formula C41H54F3N5O8S and a molecular weight of 833.97 g/mol. Its IUPAC name is tert-butyl N-[9-methoxy-4'-[[(1-methylcyclopropyl)sulfonylamino]methyl]-2',16'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-15'-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[9-methoxy-4'-[[(1-methylcyclopropyl)sulfonylamino]methyl]-2',16'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-15'-yl]carbamate
• PubChem CID: 123282120
• Molecular Formula: C41H54F3N5O8S
• Molecular Weight: 833.97 g/mol
• Exact Mass: 833.36
• IUPAC Name: tert-butyl N-[9-methoxy-4'-[[(1-methylcyclopropyl)sulfonylamino]methyl]-2',16'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-15'-yl]carbamate
• SMILES: COc1ccc2nc(C(F)(F)F)c3c(c2c1)CCC1(CC2C(=O)NC4(CNS(=O)(=O)C5(C)CC5)CCC4C=CCCCCCC(NC(=O)OC(C)(C)C)C(=O)N2C1)O3
• InChI: InChI=1S/C41H54F3N5O8S/c1-37(2,3)57-36(52)47-30-12-10-8-6-7-9-11-25-15-18-40(25,23-45-58(53,54)38(4)19-20-38)48-34(50)31-22-39(24-49(31)35(30)51)17-16-27-28-21-26(55-5)13-14-29(28)46-33(32(27)56-39)41(42,43)44/h9,11,13-14,21,25,30-31,45H,6-8,10,12,15-20,22-24H2,1-5H3,(H,47,52)(H,48,50)
• InChIKey: ARELTYHCMCSYAO-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 165.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.97
LogP ≤ 5	6.08
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 tert-butyl N-[9-methoxy-4'-[[(1-methylcyclopropyl)sulfonylamino]methyl]-2',16'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-15'-yl]carbamate?

The IUPAC name of tert-butyl N-[9-methoxy-4'-[[(1-methylcyclopropyl)sulfonylamino]methyl]-2',16'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-15'-yl]carbamate (CID 123282120) is tert-butyl N-[9-methoxy-4'-[[(1-methylcyclopropyl)sulfonylamino]methyl]-2',16'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-15'-yl]carbamate.

What is the SMILES notation for tert-butyl N-[9-methoxy-4'-[[(1-methylcyclopropyl)sulfonylamino]methyl]-2',16'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-15'-yl]carbamate?

The canonical SMILES for tert-butyl N-[9-methoxy-4'-[[(1-methylcyclopropyl)sulfonylamino]methyl]-2',16'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-15'-yl]carbamate is COc1ccc2nc(C(F)(F)F)c3c(c2c1)CCC1(CC2C(=O)NC4(CNS(=O)(=O)C5(C)CC5)CCC4C=CCCCCCC(NC(=O)OC(C)(C)C)C(=O)N2C1)O3.

What is the InChIKey of tert-butyl N-[9-methoxy-4'-[[(1-methylcyclopropyl)sulfonylamino]methyl]-2',16'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-15'-yl]carbamate?

The InChIKey is ARELTYHCMCSYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H54F3N5O8S/c1-37(2,3)57-36(52)47-30-12-10-8-6-7-9-11-25-15-18-40(25,23-45-58(53,54)38(4)19-20-38)48-34(50)31-22-39(24-49(31)35(30)51)17-16-27-28-21-26(55-5)13-14-29(28)46-33(32(27)56-39)41(42,43)44/h9,11,13-14,21,25,30-31,45H,6-8,10,12,15-20,22-24H2,1-5H3,(H,47,52)(H,48,50).

What are the key properties of tert-butyl N-[9-methoxy-4'-[[(1-methylcyclopropyl)sulfonylamino]methyl]-2',16'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-15'-yl]carbamate?

tert-butyl N-[9-methoxy-4'-[[(1-methylcyclopropyl)sulfonylamino]methyl]-2',16'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-15'-yl]carbamate has a molecular weight of 833.97 g/mol, XLogP of 6.08, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[9-methoxy-4'-[[(1-methylcyclopropyl)sulfonylamino]methyl]-2',16'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-15'-yl]carbamate is sourced from PubChem (CID 123282120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).