[3-[3-[6-[13-[6-[4-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxymethyl]phenoxy]-6-oxohexanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]hexanoylamino]propoxy]-2-hydroxypropoxy]-methylphosphinic acid

C59H72N9O13P — CID 174194999

IUPAC[3-[3-[6-[13-[6-[4-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxymethyl]phenoxy]-6-oxohexanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]hexanoylamino]propoxy]-2-hydroxypropoxy]-methylphosphinic acid
SMILESCCOCc1nc2c(NC(=O)OCc3ccc(OC(=O)CCCCC(=O)N4Cc5ccccc5-c5nnn(CCCCCC(=O)NCCCOCC(O)COP(C)(=O)O)c5-c5ccccc54)cc3)nc3ccccc3c2n1CC(C)(C)O
InChIInChI=1S/C59H72N9O13P/c1-5-77-38-49-62-54-55(67(49)39-59(2,3)74)45-20-10-12-22-47(45)61-57(54)63-58(73)79-35-40-27-29-43(30-28-40)81-52(72)26-15-14-25-51(71)66-34-41-18-8-9-19-44(41)53-56(46-21-11-13-23-48(46)66)68(65-64-53)32-16-6-7-24-50(70)60-31-17-33-78-36-42(69)37-80-82(4,75)76/h8-13,18-23,27-30,42,69,74H,5-7,14-17,24-26,31-39H2,1-4H3,(H,60,70)(H,75,76)(H,61,63,73)
InChIKeyUEIXHNRGHKCSHO-UHFFFAOYSA-N
MW1146.25 g/mol
LogP8.85
Rot. Bonds29

About [3-[3-[6-[13-[6-[4-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxymethyl]phenoxy]-6-oxohexanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]hexanoylamino]propoxy]-2-hydroxypropoxy]-methylphosphinic acid

[3-[3-[6-[13-[6-[4-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxymethyl]phenoxy]-6-oxohexanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]hexanoylamino]propoxy]-2-hydroxypropoxy]-methylphosphinic acid (PubChem CID 174194999) has the molecular formula C59H72N9O13P and a molecular weight of 1146.25 g/mol. Its IUPAC name is [3-[3-[6-[13-[6-[4-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxymethyl]phenoxy]-6-oxohexanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]hexanoylamino]propoxy]-2-hydroxypropoxy]-methylphosphinic acid.

Molecular Properties

Compound Name[3-[3-[6-[13-[6-[4-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxymethyl]phenoxy]-6-oxohexanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]hexanoylamino]propoxy]-2-hydroxypropoxy]-methylphosphinic acid
PubChem CID174194999
Molecular FormulaC59H72N9O13P
Molecular Weight1146.25 g/mol
Exact Mass1145.50
IUPAC Name[3-[3-[6-[13-[6-[4-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxymethyl]phenoxy]-6-oxohexanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]hexanoylamino]propoxy]-2-hydroxypropoxy]-methylphosphinic acid
SMILESCCOCc1nc2c(NC(=O)OCc3ccc(OC(=O)CCCCC(=O)N4Cc5ccccc5-c5nnn(CCCCCC(=O)NCCCOCC(O)COP(C)(=O)O)c5-c5ccccc54)cc3)nc3ccccc3c2n1CC(C)(C)O
InChIInChI=1S/C59H72N9O13P/c1-5-77-38-49-62-54-55(67(49)39-59(2,3)74)45-20-10-12-22-47(45)61-57(54)63-58(73)79-35-40-27-29-43(30-28-40)81-52(72)26-15-14-25-51(71)66-34-41-18-8-9-19-44(41)53-56(46-21-11-13-23-48(46)66)68(65-64-53)32-16-6-7-24-50(70)60-31-17-33-78-36-42(69)37-80-82(4,75)76/h8-13,18-23,27-30,42,69,74H,5-7,14-17,24-26,31-39H2,1-4H3,(H,60,70)(H,75,76)(H,61,63,73)
InChIKeyUEIXHNRGHKCSHO-UHFFFAOYSA-N
XLogP8.85
TPSA280.91 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds29
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001146.25
LogP ≤ 58.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [3-[3-[6-[13-[6-[4-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxymethyl]phenoxy]-6-oxohexanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]hexanoylamino]propoxy]-2-hydroxypropoxy]-methylphosphinic acid with MolForge

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Related Compounds

[4-(sulfanylmethyl)phenyl] 4-[2-[13-[6-[4-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxymethyl]phenoxy]-6-oxohexanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]ethoxy]benzoate
CID 163987619
[2-hydroxy-3-[3-[[6-(3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)-6-oxohexanoyl]amino]propoxy]propoxy]-methylphosphinic acid
CID 174195054
CID 174194852
CID 174194852
6-[[6-(5-ethyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-6-oxohexanoyl]amino]hexoxy-methylphosphinic acid
CID 174195064
N-[3-(2-hydroxy-3-phosphorosooxypropoxy)propyl]-6-oxo-6-[3-[2-[2-[2-[4-(sulfanylmethyl)phenoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]hexanamide
CID 166730027
6-[[3-[5-(5-carboxypentyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]amino]-6-oxohexanoic acid
CID 166730805
2-[13-[4-[2-(2-methoxyethoxy)ethylamino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]ethyl heptanoate
CID 158636047
N-[3-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-3-oxopropyl]-2-(2-hydroxy-2-methylpropoxy)-2-methylpropanamide
CID 135228147
2-[2-[[6-[5-[2-[butanoyl(methyl)amino]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-6-oxohexyl]carbamoyloxy]ethoxy]acetic acid
CID 170532677
[4-[[(2S)-6-amino-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]hexanoyl]amino]phenyl]methyl N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamate
CID 139317223
N-[3-[5-[2-(3-methylbutoxy)ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]-3-propoxypropanamide
CID 129140705
[(2S)-1-[[1-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]-2-methylpropyl]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 166721665

Frequently Asked Questions

What is the IUPAC name of [3-[3-[6-[13-[6-[4-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxymethyl]phenoxy]-6-oxohexanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]hexanoylamino]propoxy]-2-hydroxypropoxy]-methylphosphinic acid?
The IUPAC name of [3-[3-[6-[13-[6-[4-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxymethyl]phenoxy]-6-oxohexanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]hexanoylamino]propoxy]-2-hydroxypropoxy]-methylphosphinic acid (CID 174194999) is [3-[3-[6-[13-[6-[4-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxymethyl]phenoxy]-6-oxohexanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]hexanoylamino]propoxy]-2-hydroxypropoxy]-methylphosphinic acid.
What is the SMILES notation for [3-[3-[6-[13-[6-[4-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxymethyl]phenoxy]-6-oxohexanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]hexanoylamino]propoxy]-2-hydroxypropoxy]-methylphosphinic acid?
The canonical SMILES for [3-[3-[6-[13-[6-[4-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxymethyl]phenoxy]-6-oxohexanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]hexanoylamino]propoxy]-2-hydroxypropoxy]-methylphosphinic acid is CCOCc1nc2c(NC(=O)OCc3ccc(OC(=O)CCCCC(=O)N4Cc5ccccc5-c5nnn(CCCCCC(=O)NCCCOCC(O)COP(C)(=O)O)c5-c5ccccc54)cc3)nc3ccccc3c2n1CC(C)(C)O.
What is the InChIKey of [3-[3-[6-[13-[6-[4-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxymethyl]phenoxy]-6-oxohexanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]hexanoylamino]propoxy]-2-hydroxypropoxy]-methylphosphinic acid?
The InChIKey is UEIXHNRGHKCSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H72N9O13P/c1-5-77-38-49-62-54-55(67(49)39-59(2,3)74)45-20-10-12-22-47(45)61-57(54)63-58(73)79-35-40-27-29-43(30-28-40)81-52(72)26-15-14-25-51(71)66-34-41-18-8-9-19-44(41)53-56(46-21-11-13-23-48(46)66)68(65-64-53)32-16-6-7-24-50(70)60-31-17-33-78-36-42(69)37-80-82(4,75)76/h8-13,18-23,27-30,42,69,74H,5-7,14-17,24-26,31-39H2,1-4H3,(H,60,70)(H,75,76)(H,61,63,73).
What are the key properties of [3-[3-[6-[13-[6-[4-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxymethyl]phenoxy]-6-oxohexanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]hexanoylamino]propoxy]-2-hydroxypropoxy]-methylphosphinic acid?
[3-[3-[6-[13-[6-[4-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxymethyl]phenoxy]-6-oxohexanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]hexanoylamino]propoxy]-2-hydroxypropoxy]-methylphosphinic acid has a molecular weight of 1146.25 g/mol, XLogP of 8.85, 29 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[6-[13-[6-[4-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamoyloxymethyl]phenoxy]-6-oxohexanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]hexanoylamino]propoxy]-2-hydroxypropoxy]-methylphosphinic acid is sourced from PubChem (CID 174194999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).