ethyl 5-ethyl-9-methoxy-15'-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2',16'-trioxospiro[2H-pyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icosa-5,8-diene]-4'-carboxylate

C40H50N4O9 — CID 123455744

IUPACethyl 5-ethyl-9-methoxy-15'-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2',16'-trioxospiro[2H-pyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icosa-5,8-diene]-4'-carboxylate
SMILESCCOC(=O)C12C=CC1C=CCCCCCC(NC(=O)OC(C)(C)C)C(=O)N1CC3(CC(=O)c4c(c(CC)nc5ccc(OC)cc45)O3)CC1C(=O)N2
InChIInChI=1S/C40H50N4O9/c1-7-27-33-32(26-20-25(50-6)16-17-28(26)41-27)31(45)22-39(52-33)21-30-34(46)43-40(36(48)51-8-2)19-18-24(40)14-12-10-9-11-13-15-29(35(47)44(30)23-39)42-37(49)53-38(3,4)5/h12,14,16-20,24,29-30H,7-11,13,15,21-23H2,1-6H3,(H,42,49)(H,43,46)
InChIKeyZZVRNPQDBIMSNR-UHFFFAOYSA-N
MW730.86 g/mol
LogP5.13
Rot. Bonds5

About ethyl 5-ethyl-9-methoxy-15'-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2',16'-trioxospiro[2H-pyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icosa-5,8-diene]-4'-carboxylate

ethyl 5-ethyl-9-methoxy-15'-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2',16'-trioxospiro[2H-pyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icosa-5,8-diene]-4'-carboxylate (PubChem CID 123455744) has the molecular formula C40H50N4O9 and a molecular weight of 730.86 g/mol. Its IUPAC name is ethyl 5-ethyl-9-methoxy-15'-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2',16'-trioxospiro[2H-pyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icosa-5,8-diene]-4'-carboxylate.

Molecular Properties

Compound Nameethyl 5-ethyl-9-methoxy-15'-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2',16'-trioxospiro[2H-pyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icosa-5,8-diene]-4'-carboxylate
PubChem CID123455744
Molecular FormulaC40H50N4O9
Molecular Weight730.86 g/mol
Exact Mass730.36
IUPAC Nameethyl 5-ethyl-9-methoxy-15'-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2',16'-trioxospiro[2H-pyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icosa-5,8-diene]-4'-carboxylate
SMILESCCOC(=O)C12C=CC1C=CCCCCCC(NC(=O)OC(C)(C)C)C(=O)N1CC3(CC(=O)c4c(c(CC)nc5ccc(OC)cc45)O3)CC1C(=O)N2
InChIInChI=1S/C40H50N4O9/c1-7-27-33-32(26-20-25(50-6)16-17-28(26)41-27)31(45)22-39(52-33)21-30-34(46)43-40(36(48)51-8-2)19-18-24(40)14-12-10-9-11-13-15-29(35(47)44(30)23-39)42-37(49)53-38(3,4)5/h12,14,16-20,24,29-30H,7-11,13,15,21-23H2,1-6H3,(H,42,49)(H,43,46)
InChIKeyZZVRNPQDBIMSNR-UHFFFAOYSA-N
XLogP5.13
TPSA162.46 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.86
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl 5-ethyl-9-methoxy-15'-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2',16'-trioxospiro[2H-pyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icosa-5,8-diene]-4'-carboxylate with MolForge

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Related Compounds

ethyl (1S,4R,7R,8Z,15S,19S)-2'-methoxy-15-[(2-methylpropan-2-yl)oxycarbonylamino]-2,10',16-trioxo-6'-(trifluoromethyl)spiro[3,17-diazatricyclo[15.3.0.04,7]icosa-5,8-diene-19,8'-9H-pyrano[2,3-c][1,5]naphthyridine]-4-carboxylate
CID 144571245
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 (1R,4S,6S,10S,16Z,18S)-2'-methoxy-6'-methyl-10-[(2-methylpropan-2-yl)oxycarbonylamino]-3,9,10'-trioxospiro[2,8-diazatricyclo[16.3.0.04,8]henicosa-16,20-diene-6,8'-9H-pyrano[2,3-c][1,5]naphthyridine]-1-carboxylate
CID 144571143
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
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
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
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 (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
tert-butyl N-[(1S,1'S,3R,4'R,6'S,7'Z,14'S)-4'-(1,1-dioxo-1λ6-thia-2-azaspiro[2.2]pentane-2-carbonyl)-1-(3-fluoroazetidin-1-yl)-9-methoxy-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 90060110
tert-butyl N-[(1'S,3S,4'R,6'S,7'Z,14'S)-1-ethyl-1-fluoro-9-methoxy-2',15'-dioxo-4'-(pentylsulfonylcarbamoyl)-5-(trifluoromethyl)spiro[2H-pyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate
CID 162593561
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
tert-butyl N-[1'-fluoro-9'-methoxy-5',12-dimethyl-12-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,14-dioxospiro[1,13-diazabicyclo[13.3.0]octadec-9-ene-17,3'-1,2-dihydropyrano[2,3-c]quinoline]-3-yl]carbamate
CID 123976677

Frequently Asked Questions

What is the IUPAC name of ethyl 5-ethyl-9-methoxy-15'-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2',16'-trioxospiro[2H-pyrano[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 5-ethyl-9-methoxy-15'-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2',16'-trioxospiro[2H-pyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icosa-5,8-diene]-4'-carboxylate (CID 123455744) is ethyl 5-ethyl-9-methoxy-15'-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2',16'-trioxospiro[2H-pyrano[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 5-ethyl-9-methoxy-15'-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2',16'-trioxospiro[2H-pyrano[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 5-ethyl-9-methoxy-15'-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2',16'-trioxospiro[2H-pyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icosa-5,8-diene]-4'-carboxylate is CCOC(=O)C12C=CC1C=CCCCCCC(NC(=O)OC(C)(C)C)C(=O)N1CC3(CC(=O)c4c(c(CC)nc5ccc(OC)cc45)O3)CC1C(=O)N2.
What is the InChIKey of ethyl 5-ethyl-9-methoxy-15'-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2',16'-trioxospiro[2H-pyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icosa-5,8-diene]-4'-carboxylate?
The InChIKey is ZZVRNPQDBIMSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50N4O9/c1-7-27-33-32(26-20-25(50-6)16-17-28(26)41-27)31(45)22-39(52-33)21-30-34(46)43-40(36(48)51-8-2)19-18-24(40)14-12-10-9-11-13-15-29(35(47)44(30)23-39)42-37(49)53-38(3,4)5/h12,14,16-20,24,29-30H,7-11,13,15,21-23H2,1-6H3,(H,42,49)(H,43,46).
What are the key properties of ethyl 5-ethyl-9-methoxy-15'-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2',16'-trioxospiro[2H-pyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icosa-5,8-diene]-4'-carboxylate?
ethyl 5-ethyl-9-methoxy-15'-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2',16'-trioxospiro[2H-pyrano[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 730.86 g/mol, XLogP of 5.13, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-ethyl-9-methoxy-15'-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2',16'-trioxospiro[2H-pyrano[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 123455744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).