3-[2-[2-[2-[2-[2-[2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-methoxypropan-2-yl)-2-(oxan-4-yl)imidazo[4,5-c]quinolin-8-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid

C39H56N4O12 — CID 166694400

IUPAC3-[2-[2-[2-[2-[2-[2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-methoxypropan-2-yl)-2-(oxan-4-yl)imidazo[4,5-c]quinolin-8-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
SMILESCOCC(C)n1c(C2CCOCC2)nc2cnc3cc(-c4c(C)noc4C)c(OCCOCCOCCOCCOCCOCCOCCC(=O)O)cc3c21
InChIInChI=1S/C39H56N4O12/c1-27(26-46-4)43-38-31-24-35(54-22-21-53-20-19-52-18-17-51-16-15-50-14-13-49-12-11-48-10-7-36(44)45)32(37-28(2)42-55-29(37)3)23-33(31)40-25-34(38)41-39(43)30-5-8-47-9-6-30/h23-25,27,30H,5-22,26H2,1-4H3,(H,44,45)
InChIKeySPHNXXVAQOWBFT-UHFFFAOYSA-N
MW772.89 g/mol
LogP4.91
Rot. Bonds27

About 3-[2-[2-[2-[2-[2-[2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-methoxypropan-2-yl)-2-(oxan-4-yl)imidazo[4,5-c]quinolin-8-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid

3-[2-[2-[2-[2-[2-[2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-methoxypropan-2-yl)-2-(oxan-4-yl)imidazo[4,5-c]quinolin-8-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid (PubChem CID 166694400) has the molecular formula C39H56N4O12 and a molecular weight of 772.89 g/mol. Its IUPAC name is 3-[2-[2-[2-[2-[2-[2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-methoxypropan-2-yl)-2-(oxan-4-yl)imidazo[4,5-c]quinolin-8-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-[2-[2-[2-[2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-methoxypropan-2-yl)-2-(oxan-4-yl)imidazo[4,5-c]quinolin-8-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
PubChem CID166694400
Molecular FormulaC39H56N4O12
Molecular Weight772.89 g/mol
Exact Mass772.39
IUPAC Name3-[2-[2-[2-[2-[2-[2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-methoxypropan-2-yl)-2-(oxan-4-yl)imidazo[4,5-c]quinolin-8-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
SMILESCOCC(C)n1c(C2CCOCC2)nc2cnc3cc(-c4c(C)noc4C)c(OCCOCCOCCOCCOCCOCCOCCC(=O)O)cc3c21
InChIInChI=1S/C39H56N4O12/c1-27(26-46-4)43-38-31-24-35(54-22-21-53-20-19-52-18-17-51-16-15-50-14-13-49-12-11-48-10-7-36(44)45)32(37-28(2)42-55-29(37)3)23-33(31)40-25-34(38)41-39(43)30-5-8-47-9-6-30/h23-25,27,30H,5-22,26H2,1-4H3,(H,44,45)
InChIKeySPHNXXVAQOWBFT-UHFFFAOYSA-N
XLogP4.91
TPSA177.11 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds27
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.89
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 3-[2-[2-[2-[2-[2-[2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-methoxypropan-2-yl)-2-(oxan-4-yl)imidazo[4,5-c]quinolin-8-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-[2-[2-[2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-methoxypropan-2-yl)-2-(oxan-4-yl)imidazo[4,5-c]quinolin-8-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
The IUPAC name of 3-[2-[2-[2-[2-[2-[2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-methoxypropan-2-yl)-2-(oxan-4-yl)imidazo[4,5-c]quinolin-8-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid (CID 166694400) is 3-[2-[2-[2-[2-[2-[2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-methoxypropan-2-yl)-2-(oxan-4-yl)imidazo[4,5-c]quinolin-8-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid.
What is the SMILES notation for 3-[2-[2-[2-[2-[2-[2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-methoxypropan-2-yl)-2-(oxan-4-yl)imidazo[4,5-c]quinolin-8-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
The canonical SMILES for 3-[2-[2-[2-[2-[2-[2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-methoxypropan-2-yl)-2-(oxan-4-yl)imidazo[4,5-c]quinolin-8-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid is COCC(C)n1c(C2CCOCC2)nc2cnc3cc(-c4c(C)noc4C)c(OCCOCCOCCOCCOCCOCCOCCC(=O)O)cc3c21.
What is the InChIKey of 3-[2-[2-[2-[2-[2-[2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-methoxypropan-2-yl)-2-(oxan-4-yl)imidazo[4,5-c]quinolin-8-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
The InChIKey is SPHNXXVAQOWBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H56N4O12/c1-27(26-46-4)43-38-31-24-35(54-22-21-53-20-19-52-18-17-51-16-15-50-14-13-49-12-11-48-10-7-36(44)45)32(37-28(2)42-55-29(37)3)23-33(31)40-25-34(38)41-39(43)30-5-8-47-9-6-30/h23-25,27,30H,5-22,26H2,1-4H3,(H,44,45).
What are the key properties of 3-[2-[2-[2-[2-[2-[2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-methoxypropan-2-yl)-2-(oxan-4-yl)imidazo[4,5-c]quinolin-8-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
3-[2-[2-[2-[2-[2-[2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-methoxypropan-2-yl)-2-(oxan-4-yl)imidazo[4,5-c]quinolin-8-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid has a molecular weight of 772.89 g/mol, XLogP of 4.91, 27 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[2-[2-[2-[2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-methoxypropan-2-yl)-2-(oxan-4-yl)imidazo[4,5-c]quinolin-8-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 166694400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).