ethyl (1'S,3R,7'Z)-5-methyl-14'-[(2-methylpropan-2-yl)oxycarbonylamino]-2',15'-dioxo-7-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxylate

C38H47F3N4O7 — CID 144570884

IUPACethyl (1'S,3R,7'Z)-5-methyl-14'-[(2-methylpropan-2-yl)oxycarbonylamino]-2',15'-dioxo-7-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxylate
SMILESCCOC(=O)C12CC1/C=C\CCCCCC(NC(=O)OC(C)(C)C)C(=O)N1C[C@@]3(CCc4c(c(C)nc5c(C(F)(F)F)cccc45)O3)C[C@H]1C(=O)N2
InChIInChI=1S/C38H47F3N4O7/c1-6-50-33(48)37-19-23(37)13-10-8-7-9-11-16-27(43-34(49)52-35(3,4)5)32(47)45-21-36(20-28(45)31(46)44-37)18-17-25-24-14-12-15-26(38(39,40)41)29(24)42-22(2)30(25)51-36/h10,12-15,23,27-28H,6-9,11,16-21H2,1-5H3,(H,43,49)(H,44,46)/b13-10-/t23?,27?,28-,36+,37?/m0/s1
InChIKeyIWOCJDUVFILYRT-YGZOTNQQSA-N
MW728.81 g/mol
LogP6.08
Rot. Bonds3

About ethyl (1'S,3R,7'Z)-5-methyl-14'-[(2-methylpropan-2-yl)oxycarbonylamino]-2',15'-dioxo-7-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxylate

ethyl (1'S,3R,7'Z)-5-methyl-14'-[(2-methylpropan-2-yl)oxycarbonylamino]-2',15'-dioxo-7-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxylate (PubChem CID 144570884) has the molecular formula C38H47F3N4O7 and a molecular weight of 728.81 g/mol. Its IUPAC name is ethyl (1'S,3R,7'Z)-5-methyl-14'-[(2-methylpropan-2-yl)oxycarbonylamino]-2',15'-dioxo-7-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxylate.

Molecular Properties

Compound Nameethyl (1'S,3R,7'Z)-5-methyl-14'-[(2-methylpropan-2-yl)oxycarbonylamino]-2',15'-dioxo-7-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxylate
PubChem CID144570884
Molecular FormulaC38H47F3N4O7
Molecular Weight728.81 g/mol
Exact Mass728.34
IUPAC Nameethyl (1'S,3R,7'Z)-5-methyl-14'-[(2-methylpropan-2-yl)oxycarbonylamino]-2',15'-dioxo-7-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxylate
SMILESCCOC(=O)C12CC1/C=C\CCCCCC(NC(=O)OC(C)(C)C)C(=O)N1C[C@@]3(CCc4c(c(C)nc5c(C(F)(F)F)cccc45)O3)C[C@H]1C(=O)N2
InChIInChI=1S/C38H47F3N4O7/c1-6-50-33(48)37-19-23(37)13-10-8-7-9-11-16-27(43-34(49)52-35(3,4)5)32(47)45-21-36(20-28(45)31(46)44-37)18-17-25-24-14-12-15-26(38(39,40)41)29(24)42-22(2)30(25)51-36/h10,12-15,23,27-28H,6-9,11,16-21H2,1-5H3,(H,43,49)(H,44,46)/b13-10-/t23?,27?,28-,36+,37?/m0/s1
InChIKeyIWOCJDUVFILYRT-YGZOTNQQSA-N
XLogP6.08
TPSA136.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.81
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl (1'S,3R,7'Z)-5-methyl-14'-[(2-methylpropan-2-yl)oxycarbonylamino]-2',15'-dioxo-7-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxylate with MolForge

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Related Compounds

tert-butyl N-[5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-7-(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 123211526
ethyl (1'S,3R,4'R,6'S,7'Z,14'S)-9-cyano-5-methyl-14'-[(2-methylpropan-2-yl)oxycarbonylamino]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxylate
CID 144570704
ethyl 7-chloro-1-hydroxy-15'-[(2-methylpropan-2-yl)oxycarbonylamino]-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]-4'-carboxylate
CID 123796625
tert-butyl N-[(1'S,3R,4'R,6'R,7'Z)-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 73387929
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
ethyl 2'-methoxy-15-[(2-methylpropan-2-yl)oxycarbonylamino]-2,10',16-trioxo-6'-(trifluoromethyl)spiro[3,17-diazatricyclo[15.3.0.04,7]icos-8-ene-19,8'-9H-pyrano[2,3-c][1,5]naphthyridine]-4-carboxylate
CID 123896754
2-methylpropyl N-[12-(cyclopropylsulfonylcarbamoyl)-5',12-dimethyl-2,14-dioxo-7'-(trifluoromethyl)spiro[1,13-diazabicyclo[13.3.0]octadec-9-ene-17,3'-1,2-dihydropyrano[2,3-c]quinoline]-3-yl]carbamate
CID 123255670
tert-butyl N-[8,9-difluoro-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 123966642
tert-butyl N-[(1'S,3R,4'R,7'Z)-5,9-dimethyl-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 144570618
ethyl (7E)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 67106043
ethyl 1-chloro-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-ene]-4'-carboxylate
CID 123978705
tert-butyl N-[5-formyl-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 123700612

Frequently Asked Questions

What is the IUPAC name of ethyl (1'S,3R,7'Z)-5-methyl-14'-[(2-methylpropan-2-yl)oxycarbonylamino]-2',15'-dioxo-7-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxylate?
The IUPAC name of ethyl (1'S,3R,7'Z)-5-methyl-14'-[(2-methylpropan-2-yl)oxycarbonylamino]-2',15'-dioxo-7-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxylate (CID 144570884) is ethyl (1'S,3R,7'Z)-5-methyl-14'-[(2-methylpropan-2-yl)oxycarbonylamino]-2',15'-dioxo-7-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxylate.
What is the SMILES notation for ethyl (1'S,3R,7'Z)-5-methyl-14'-[(2-methylpropan-2-yl)oxycarbonylamino]-2',15'-dioxo-7-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxylate?
The canonical SMILES for ethyl (1'S,3R,7'Z)-5-methyl-14'-[(2-methylpropan-2-yl)oxycarbonylamino]-2',15'-dioxo-7-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxylate is CCOC(=O)C12CC1/C=C\CCCCCC(NC(=O)OC(C)(C)C)C(=O)N1C[C@@]3(CCc4c(c(C)nc5c(C(F)(F)F)cccc45)O3)C[C@H]1C(=O)N2.
What is the InChIKey of ethyl (1'S,3R,7'Z)-5-methyl-14'-[(2-methylpropan-2-yl)oxycarbonylamino]-2',15'-dioxo-7-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxylate?
The InChIKey is IWOCJDUVFILYRT-YGZOTNQQSA-N. The full InChI is InChI=1S/C38H47F3N4O7/c1-6-50-33(48)37-19-23(37)13-10-8-7-9-11-16-27(43-34(49)52-35(3,4)5)32(47)45-21-36(20-28(45)31(46)44-37)18-17-25-24-14-12-15-26(38(39,40)41)29(24)42-22(2)30(25)51-36/h10,12-15,23,27-28H,6-9,11,16-21H2,1-5H3,(H,43,49)(H,44,46)/b13-10-/t23?,27?,28-,36+,37?/m0/s1.
What are the key properties of ethyl (1'S,3R,7'Z)-5-methyl-14'-[(2-methylpropan-2-yl)oxycarbonylamino]-2',15'-dioxo-7-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxylate?
ethyl (1'S,3R,7'Z)-5-methyl-14'-[(2-methylpropan-2-yl)oxycarbonylamino]-2',15'-dioxo-7-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxylate has a molecular weight of 728.81 g/mol, XLogP of 6.08, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1'S,3R,7'Z)-5-methyl-14'-[(2-methylpropan-2-yl)oxycarbonylamino]-2',15'-dioxo-7-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-4'-carboxylate is sourced from PubChem (CID 144570884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).