ethyl 1-hydroxy-5-methyl-15'-[(2-methylpropan-2-yl)oxycarbonylamino]-2',16'-dioxo-9-(2,2,2-trifluoroethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-en-5-yne]-4'-carboxylate

C40H47F3N4O9 — CID 123418069

About ethyl 1-hydroxy-5-methyl-15'-[(2-methylpropan-2-yl)oxycarbonylamino]-2',16'-dioxo-9-(2,2,2-trifluoroethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-en-5-yne]-4'-carboxylate

ethyl 1-hydroxy-5-methyl-15'-[(2-methylpropan-2-yl)oxycarbonylamino]-2',16'-dioxo-9-(2,2,2-trifluoroethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-en-5-yne]-4'-carboxylate (PubChem CID 123418069) has the molecular formula C40H47F3N4O9 and a molecular weight of 784.83 g/mol. Its IUPAC name is ethyl 1-hydroxy-5-methyl-15'-[(2-methylpropan-2-yl)oxycarbonylamino]-2',16'-dioxo-9-(2,2,2-trifluoroethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-en-5-yne]-4'-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-hydroxy-5-methyl-15'-[(2-methylpropan-2-yl)oxycarbonylamino]-2',16'-dioxo-9-(2,2,2-trifluoroethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-en-5-yne]-4'-carboxylate
• PubChem CID: 123418069
• Molecular Formula: C40H47F3N4O9
• Molecular Weight: 784.83 g/mol
• Exact Mass: 784.33
• IUPAC Name: ethyl 1-hydroxy-5-methyl-15'-[(2-methylpropan-2-yl)oxycarbonylamino]-2',16'-dioxo-9-(2,2,2-trifluoroethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-en-5-yne]-4'-carboxylate
• SMILES: CCOC(=O)C12C#CC1C=CCCCCCC(NC(=O)OC(C)(C)C)C(=O)N1CC3(CC(O)c4c(c(C)nc5ccc(OCC(F)(F)F)cc45)O3)CC1C(=O)N2
• InChI: InChI=1S/C40H47F3N4O9/c1-6-53-35(51)39-17-16-24(39)12-10-8-7-9-11-13-28(45-36(52)56-37(3,4)5)34(50)47-21-38(19-29(47)33(49)46-39)20-30(48)31-26-18-25(54-22-40(41,42)43)14-15-27(26)44-23(2)32(31)55-38/h10,12,14-15,18,24,28-30,48H,6-9,11,13,19-22H2,1-5H3,(H,45,52)(H,46,49)
• InChIKey: RDTOKNWXRPZCDW-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 165.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.83
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 1-hydroxy-5-methyl-15'-[(2-methylpropan-2-yl)oxycarbonylamino]-2',16'-dioxo-9-(2,2,2-trifluoroethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-en-5-yne]-4'-carboxylate?

The IUPAC name of ethyl 1-hydroxy-5-methyl-15'-[(2-methylpropan-2-yl)oxycarbonylamino]-2',16'-dioxo-9-(2,2,2-trifluoroethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-en-5-yne]-4'-carboxylate (CID 123418069) is ethyl 1-hydroxy-5-methyl-15'-[(2-methylpropan-2-yl)oxycarbonylamino]-2',16'-dioxo-9-(2,2,2-trifluoroethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-en-5-yne]-4'-carboxylate.

What is the SMILES notation for ethyl 1-hydroxy-5-methyl-15'-[(2-methylpropan-2-yl)oxycarbonylamino]-2',16'-dioxo-9-(2,2,2-trifluoroethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-en-5-yne]-4'-carboxylate?

The canonical SMILES for ethyl 1-hydroxy-5-methyl-15'-[(2-methylpropan-2-yl)oxycarbonylamino]-2',16'-dioxo-9-(2,2,2-trifluoroethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-en-5-yne]-4'-carboxylate is CCOC(=O)C12C#CC1C=CCCCCCC(NC(=O)OC(C)(C)C)C(=O)N1CC3(CC(O)c4c(c(C)nc5ccc(OCC(F)(F)F)cc45)O3)CC1C(=O)N2.

What is the InChIKey of ethyl 1-hydroxy-5-methyl-15'-[(2-methylpropan-2-yl)oxycarbonylamino]-2',16'-dioxo-9-(2,2,2-trifluoroethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-en-5-yne]-4'-carboxylate?

The InChIKey is RDTOKNWXRPZCDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47F3N4O9/c1-6-53-35(51)39-17-16-24(39)12-10-8-7-9-11-13-28(45-36(52)56-37(3,4)5)34(50)47-21-38(19-29(47)33(49)46-39)20-30(48)31-26-18-25(54-22-40(41,42)43)14-15-27(26)44-23(2)32(31)55-38/h10,12,14-15,18,24,28-30,48H,6-9,11,13,19-22H2,1-5H3,(H,45,52)(H,46,49).

What are the key properties of ethyl 1-hydroxy-5-methyl-15'-[(2-methylpropan-2-yl)oxycarbonylamino]-2',16'-dioxo-9-(2,2,2-trifluoroethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-en-5-yne]-4'-carboxylate?

ethyl 1-hydroxy-5-methyl-15'-[(2-methylpropan-2-yl)oxycarbonylamino]-2',16'-dioxo-9-(2,2,2-trifluoroethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-en-5-yne]-4'-carboxylate has a molecular weight of 784.83 g/mol, XLogP of 5.10, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-hydroxy-5-methyl-15'-[(2-methylpropan-2-yl)oxycarbonylamino]-2',16'-dioxo-9-(2,2,2-trifluoroethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-en-5-yne]-4'-carboxylate is sourced from PubChem (CID 123418069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).