[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

C62H60N8O10S — CID 163987619

IUPAC[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
SMILESCCOCc1nc2c(NC(=O)OCc3ccc(OC(=O)CCCCC(=O)N4Cc5ccccc5-c5c(nnn5CCOc5ccc(C(=O)Oc6ccc(CS)cc6)cc5)-c5ccccc54)cc3)nc3ccccc3c2n1CC(C)(C)O
InChIInChI=1S/C62H60N8O10S/c1-4-76-37-52-64-56-57(69(52)39-62(2,3)75)48-15-7-9-17-50(48)63-59(56)65-61(74)78-36-40-21-27-45(28-22-40)79-54(72)20-12-11-19-53(71)68-35-43-13-5-6-14-47(43)58-55(49-16-8-10-18-51(49)68)66-67-70(58)33-34-77-44-31-25-42(26-32-44)60(73)80-46-29-23-41(38-81)24-30-46/h5-10,13-18,21-32,75,81H,4,11-12,19-20,33-39H2,1-3H3,(H,63,65,74)
InChIKeyTXSZNLLXUOGQHQ-UHFFFAOYSA-N
MW1109.27 g/mol
LogP11.31
Rot. Bonds21

About [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

[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 (PubChem CID 163987619) has the molecular formula C62H60N8O10S and a molecular weight of 1109.27 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID163987619
Molecular FormulaC62H60N8O10S
Molecular Weight1109.27 g/mol
Exact Mass1108.42
IUPAC Name[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
SMILESCCOCc1nc2c(NC(=O)OCc3ccc(OC(=O)CCCCC(=O)N4Cc5ccccc5-c5c(nnn5CCOc5ccc(C(=O)Oc6ccc(CS)cc6)cc5)-c5ccccc54)cc3)nc3ccccc3c2n1CC(C)(C)O
InChIInChI=1S/C62H60N8O10S/c1-4-76-37-52-64-56-57(69(52)39-62(2,3)75)48-15-7-9-17-50(48)63-59(56)65-61(74)78-36-40-21-27-45(28-22-40)79-54(72)20-12-11-19-53(71)68-35-43-13-5-6-14-47(43)58-55(49-16-8-10-18-51(49)68)66-67-70(58)33-34-77-44-31-25-42(26-32-44)60(73)80-46-29-23-41(38-81)24-30-46/h5-10,13-18,21-32,75,81H,4,11-12,19-20,33-39H2,1-3H3,(H,63,65,74)
InChIKeyTXSZNLLXUOGQHQ-UHFFFAOYSA-N
XLogP11.31
TPSA211.35 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds21
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001109.27
LogP ≤ 511.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCOCc1nc2c(NC(=O)OCc3ccc(OC(=O)CCCCC(=O)N4Cc5ccccc5-c5c(nnn5CCOc5ccc(C(=O)Oc6ccc(CS)cc6)cc5)-c5ccccc54)cc3)nc3ccccc3c2n1CC(C)(C)O.
What is the InChIKey of [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?
The InChIKey is TXSZNLLXUOGQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H60N8O10S/c1-4-76-37-52-64-56-57(69(52)39-62(2,3)75)48-15-7-9-17-50(48)63-59(56)65-61(74)78-36-40-21-27-45(28-22-40)79-54(72)20-12-11-19-53(71)68-35-43-13-5-6-14-47(43)58-55(49-16-8-10-18-51(49)68)66-67-70(58)33-34-77-44-31-25-42(26-32-44)60(73)80-46-29-23-41(38-81)24-30-46/h5-10,13-18,21-32,75,81H,4,11-12,19-20,33-39H2,1-3H3,(H,63,65,74).
What are the key properties of [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?
[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 has a molecular weight of 1109.27 g/mol, XLogP of 11.31, 21 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 163987619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).