4-[2-(4-aminoimidazo[4,5-c]quinolin-1-yl)-3-methylbutoxy]benzoic acid

C22H22N4O3 — CID 59119319

IUPAC4-[2-(4-aminoimidazo[4,5-c]quinolin-1-yl)-3-methylbutoxy]benzoic acid
SMILESCC(C)C(COc1ccc(C(=O)O)cc1)n1cnc2c(N)nc3ccccc3c21
InChIInChI=1S/C22H22N4O3/c1-13(2)18(11-29-15-9-7-14(8-10-15)22(27)28)26-12-24-19-20(26)16-5-3-4-6-17(16)25-21(19)23/h3-10,12-13,18H,11H2,1-2H3,(H2,23,25)(H,27,28)
InChIKeyFPOWSVPGPCENCB-UHFFFAOYSA-N
MW390.44 g/mol
LogP4.14
Rot. Bonds6

About 4-[2-(4-aminoimidazo[4,5-c]quinolin-1-yl)-3-methylbutoxy]benzoic acid

4-[2-(4-aminoimidazo[4,5-c]quinolin-1-yl)-3-methylbutoxy]benzoic acid (PubChem CID 59119319) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is 4-[2-(4-aminoimidazo[4,5-c]quinolin-1-yl)-3-methylbutoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-(4-aminoimidazo[4,5-c]quinolin-1-yl)-3-methylbutoxy]benzoic acid
PubChem CID59119319
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Name4-[2-(4-aminoimidazo[4,5-c]quinolin-1-yl)-3-methylbutoxy]benzoic acid
SMILESCC(C)C(COc1ccc(C(=O)O)cc1)n1cnc2c(N)nc3ccccc3c21
InChIInChI=1S/C22H22N4O3/c1-13(2)18(11-29-15-9-7-14(8-10-15)22(27)28)26-12-24-19-20(26)16-5-3-4-6-17(16)25-21(19)23/h3-10,12-13,18H,11H2,1-2H3,(H2,23,25)(H,27,28)
InChIKeyFPOWSVPGPCENCB-UHFFFAOYSA-N
XLogP4.14
TPSA103.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2R)-1-ethoxy-3-methylbutan-2-yl]imidazo[4,5-c]quinolin-4-amine
CID 146637091
1-[(2S)-3-methylbutan-2-yl]imidazo[4,5-c]quinolin-4-amine
CID 155368483
4-(4-aminoimidazo[4,5-c]quinolin-1-yl)-5-methoxy-2-methylpentan-2-ol
CID 150473168
1-[1-(2-aminoethoxy)ethyl]imidazo[4,5-c]quinolin-4-amine
CID 152657233
(3R,4S)-3-(4-aminoimidazo[4,5-c]quinolin-1-yl)-4-ethoxy-2-methylpentan-2-ol
CID 146596748
1-[1-[(5-chloro-1-benzothiophen-3-yl)methoxy]-3-methylbutan-2-yl]imidazo[4,5-c]quinolin-4-amine
CID 10114876
1-(3-methyl-3-phenylmethoxybutan-2-yl)imidazo[4,5-c]quinolin-4-amine
CID 23395856
1-[(2R)-1-methoxy-3-phenylpropan-2-yl]imidazo[4,5-c]quinolin-4-amine;hydrochloride
CID 162715621
1-[1-(4-butoxyphenyl)-3-ethoxypropan-2-yl]imidazo[4,5-c]quinolin-4-amine
CID 155355545
(3S)-3-(4-aminoimidazo[4,5-c]quinolin-1-yl)-2-methylheptan-2-ol
CID 155368524
1-[(2R)-1-(4-butoxyphenyl)hexan-2-yl]imidazo[4,5-c]quinolin-4-amine;hydrochloride
CID 162715622
1-[(2R)-1-[[4-(trifluoromethyl)phenyl]methoxy]propan-2-yl]imidazo[4,5-c]quinolin-4-amine
CID 142145754

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-aminoimidazo[4,5-c]quinolin-1-yl)-3-methylbutoxy]benzoic acid?
The IUPAC name of 4-[2-(4-aminoimidazo[4,5-c]quinolin-1-yl)-3-methylbutoxy]benzoic acid (CID 59119319) is 4-[2-(4-aminoimidazo[4,5-c]quinolin-1-yl)-3-methylbutoxy]benzoic acid.
What is the SMILES notation for 4-[2-(4-aminoimidazo[4,5-c]quinolin-1-yl)-3-methylbutoxy]benzoic acid?
The canonical SMILES for 4-[2-(4-aminoimidazo[4,5-c]quinolin-1-yl)-3-methylbutoxy]benzoic acid is CC(C)C(COc1ccc(C(=O)O)cc1)n1cnc2c(N)nc3ccccc3c21.
What is the InChIKey of 4-[2-(4-aminoimidazo[4,5-c]quinolin-1-yl)-3-methylbutoxy]benzoic acid?
The InChIKey is FPOWSVPGPCENCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-13(2)18(11-29-15-9-7-14(8-10-15)22(27)28)26-12-24-19-20(26)16-5-3-4-6-17(16)25-21(19)23/h3-10,12-13,18H,11H2,1-2H3,(H2,23,25)(H,27,28).
What are the key properties of 4-[2-(4-aminoimidazo[4,5-c]quinolin-1-yl)-3-methylbutoxy]benzoic acid?
4-[2-(4-aminoimidazo[4,5-c]quinolin-1-yl)-3-methylbutoxy]benzoic acid has a molecular weight of 390.44 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-aminoimidazo[4,5-c]quinolin-1-yl)-3-methylbutoxy]benzoic acid is sourced from PubChem (CID 59119319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).