ethyl (1'S,3R,4'R,7'R,8'Z,15'S)-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]icosa-5,8-diene]-4'-carboxylate

C40H49F3N4O8 — CID 144570748

About ethyl (1'S,3R,4'R,7'R,8'Z,15'S)-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]icosa-5,8-diene]-4'-carboxylate

ethyl (1'S,3R,4'R,7'R,8'Z,15'S)-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]icosa-5,8-diene]-4'-carboxylate (PubChem CID 144570748) has the molecular formula C40H49F3N4O8 and a molecular weight of 770.85 g/mol. Its IUPAC name is ethyl (1'S,3R,4'R,7'R,8'Z,15'S)-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]icosa-5,8-diene]-4'-carboxylate.

Molecular Properties

• Compound Name: ethyl (1'S,3R,4'R,7'R,8'Z,15'S)-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]icosa-5,8-diene]-4'-carboxylate
• PubChem CID: 144570748
• Molecular Formula: C40H49F3N4O8
• Molecular Weight: 770.85 g/mol
• Exact Mass: 770.35
• IUPAC Name: ethyl (1'S,3R,4'R,7'R,8'Z,15'S)-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]icosa-5,8-diene]-4'-carboxylate
• SMILES: CCOC(=O)[C@@]12C=C[C@H]1/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@@]3(CCc4c(c(C)nc5ccc(OCC(F)(F)F)cc45)O3)C[C@H]1C(=O)N2
• InChI: InChI=1S/C40H49F3N4O8/c1-6-52-35(50)39-19-16-25(39)12-10-8-7-9-11-13-30(45-36(51)55-37(3,4)5)34(49)47-22-38(21-31(47)33(48)46-39)18-17-27-28-20-26(53-23-40(41,42)43)14-15-29(28)44-24(2)32(27)54-38/h10,12,14-16,19-20,25,30-31H,6-9,11,13,17-18,21-23H2,1-5H3,(H,45,51)(H,46,48)/b12-10-/t25-,30+,31+,38-,39-/m1/s1
• InChIKey: BXQYSTIZWSFQCG-XMAQCVEESA-N
• XLogP: 6.17
• TPSA: 145.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.85
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	2
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 ethyl (1'S,3R,4'R,7'R,8'Z,15'S)-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]icosa-5,8-diene]-4'-carboxylate?

The IUPAC name of ethyl (1'S,3R,4'R,7'R,8'Z,15'S)-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]icosa-5,8-diene]-4'-carboxylate (CID 144570748) is ethyl (1'S,3R,4'R,7'R,8'Z,15'S)-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]icosa-5,8-diene]-4'-carboxylate.

What is the SMILES notation for ethyl (1'S,3R,4'R,7'R,8'Z,15'S)-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]icosa-5,8-diene]-4'-carboxylate?

The canonical SMILES for ethyl (1'S,3R,4'R,7'R,8'Z,15'S)-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]icosa-5,8-diene]-4'-carboxylate is CCOC(=O)[C@@]12C=C[C@H]1/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@@]3(CCc4c(c(C)nc5ccc(OCC(F)(F)F)cc45)O3)C[C@H]1C(=O)N2.

What is the InChIKey of ethyl (1'S,3R,4'R,7'R,8'Z,15'S)-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]icosa-5,8-diene]-4'-carboxylate?

The InChIKey is BXQYSTIZWSFQCG-XMAQCVEESA-N. The full InChI is InChI=1S/C40H49F3N4O8/c1-6-52-35(50)39-19-16-25(39)12-10-8-7-9-11-13-30(45-36(51)55-37(3,4)5)34(49)47-22-38(21-31(47)33(48)46-39)18-17-27-28-20-26(53-23-40(41,42)43)14-15-29(28)44-24(2)32(27)54-38/h10,12,14-16,19-20,25,30-31H,6-9,11,13,17-18,21-23H2,1-5H3,(H,45,51)(H,46,48)/b12-10-/t25-,30+,31+,38-,39-/m1/s1.

What are the key properties of ethyl (1'S,3R,4'R,7'R,8'Z,15'S)-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]icosa-5,8-diene]-4'-carboxylate?

ethyl (1'S,3R,4'R,7'R,8'Z,15'S)-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]icosa-5,8-diene]-4'-carboxylate has a molecular weight of 770.85 g/mol, XLogP of 6.17, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (1'S,3R,4'R,7'R,8'Z,15'S)-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]icosa-5,8-diene]-4'-carboxylate is sourced from PubChem (CID 144570748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).