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

C38H53N5O11 — CID 166694336

IUPAC3-[2-[2-[2-[2-[2-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-1-(1-methoxypropan-2-yl)imidazo[4,5-c]quinolin-2-yl]piperidin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
SMILESCOCC(C)n1c(C2CCN(C(=O)COCCOCCOCCOCCOCCC(=O)O)CC2)nc2cnc3cc(-c4c(C)noc4C)c(OC)cc3c21
InChIInChI=1S/C38H53N5O11/c1-25(23-47-4)43-37-29-21-33(48-5)30(36-26(2)41-54-27(36)3)20-31(29)39-22-32(37)40-38(43)28-6-9-42(10-7-28)34(44)24-53-19-18-52-17-16-51-15-14-50-13-12-49-11-8-35(45)46/h20-22,25,28H,6-19,23-24H2,1-5H3,(H,45,46)
InChIKeyNVBMIFUJTAAZGJ-UHFFFAOYSA-N
MW755.87 g/mol
LogP4.34
Rot. Bonds23

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

3-[2-[2-[2-[2-[2-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-1-(1-methoxypropan-2-yl)imidazo[4,5-c]quinolin-2-yl]piperidin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid (PubChem CID 166694336) has the molecular formula C38H53N5O11 and a molecular weight of 755.87 g/mol. Its IUPAC name is 3-[2-[2-[2-[2-[2-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-1-(1-methoxypropan-2-yl)imidazo[4,5-c]quinolin-2-yl]piperidin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-[2-[2-[2-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-1-(1-methoxypropan-2-yl)imidazo[4,5-c]quinolin-2-yl]piperidin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
PubChem CID166694336
Molecular FormulaC38H53N5O11
Molecular Weight755.87 g/mol
Exact Mass755.37
IUPAC Name3-[2-[2-[2-[2-[2-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-1-(1-methoxypropan-2-yl)imidazo[4,5-c]quinolin-2-yl]piperidin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
SMILESCOCC(C)n1c(C2CCN(C(=O)COCCOCCOCCOCCOCCC(=O)O)CC2)nc2cnc3cc(-c4c(C)noc4C)c(OC)cc3c21
InChIInChI=1S/C38H53N5O11/c1-25(23-47-4)43-37-29-21-33(48-5)30(36-26(2)41-54-27(36)3)20-31(29)39-22-32(37)40-38(43)28-6-9-42(10-7-28)34(44)24-53-19-18-52-17-16-51-15-14-50-13-12-49-11-8-35(45)46/h20-22,25,28H,6-19,23-24H2,1-5H3,(H,45,46)
InChIKeyNVBMIFUJTAAZGJ-UHFFFAOYSA-N
XLogP4.34
TPSA178.96 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.87
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 3-[2-[2-[2-[2-[2-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-1-(1-methoxypropan-2-yl)imidazo[4,5-c]quinolin-2-yl]piperidin-1-yl]-2-oxoethoxy]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-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-1-(1-methoxypropan-2-yl)imidazo[4,5-c]quinolin-2-yl]piperidin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
The IUPAC name of 3-[2-[2-[2-[2-[2-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-1-(1-methoxypropan-2-yl)imidazo[4,5-c]quinolin-2-yl]piperidin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid (CID 166694336) is 3-[2-[2-[2-[2-[2-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-1-(1-methoxypropan-2-yl)imidazo[4,5-c]quinolin-2-yl]piperidin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid.
What is the SMILES notation for 3-[2-[2-[2-[2-[2-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-1-(1-methoxypropan-2-yl)imidazo[4,5-c]quinolin-2-yl]piperidin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
The canonical SMILES for 3-[2-[2-[2-[2-[2-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-1-(1-methoxypropan-2-yl)imidazo[4,5-c]quinolin-2-yl]piperidin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid is COCC(C)n1c(C2CCN(C(=O)COCCOCCOCCOCCOCCC(=O)O)CC2)nc2cnc3cc(-c4c(C)noc4C)c(OC)cc3c21.
What is the InChIKey of 3-[2-[2-[2-[2-[2-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-1-(1-methoxypropan-2-yl)imidazo[4,5-c]quinolin-2-yl]piperidin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
The InChIKey is NVBMIFUJTAAZGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H53N5O11/c1-25(23-47-4)43-37-29-21-33(48-5)30(36-26(2)41-54-27(36)3)20-31(29)39-22-32(37)40-38(43)28-6-9-42(10-7-28)34(44)24-53-19-18-52-17-16-51-15-14-50-13-12-49-11-8-35(45)46/h20-22,25,28H,6-19,23-24H2,1-5H3,(H,45,46).
What are the key properties of 3-[2-[2-[2-[2-[2-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-1-(1-methoxypropan-2-yl)imidazo[4,5-c]quinolin-2-yl]piperidin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
3-[2-[2-[2-[2-[2-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-1-(1-methoxypropan-2-yl)imidazo[4,5-c]quinolin-2-yl]piperidin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid has a molecular weight of 755.87 g/mol, XLogP of 4.34, 23 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[2-[2-[2-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-1-(1-methoxypropan-2-yl)imidazo[4,5-c]quinolin-2-yl]piperidin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 166694336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).