methyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propylamino]methyl]phenyl]acetate

C27H33N5O2 — CID 25106601

IUPACmethyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propylamino]methyl]phenyl]acetate
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1CCCNCc1ccc(CC(=O)OC)cc1
InChIInChI=1S/C27H33N5O2/c1-3-4-10-23-31-25-26(21-8-5-6-9-22(21)30-27(25)28)32(23)16-7-15-29-18-20-13-11-19(12-14-20)17-24(33)34-2/h5-6,8-9,11-14,29H,3-4,7,10,15-18H2,1-2H3,(H2,28,30)
InChIKeyXIQQEASYCSFTBJ-UHFFFAOYSA-N
MW459.59 g/mol
LogP4.40
Rot. Bonds11

About methyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propylamino]methyl]phenyl]acetate

methyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propylamino]methyl]phenyl]acetate (PubChem CID 25106601) has the molecular formula C27H33N5O2 and a molecular weight of 459.59 g/mol. Its IUPAC name is methyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propylamino]methyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propylamino]methyl]phenyl]acetate
PubChem CID25106601
Molecular FormulaC27H33N5O2
Molecular Weight459.59 g/mol
Exact Mass459.26
IUPAC Namemethyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propylamino]methyl]phenyl]acetate
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1CCCNCc1ccc(CC(=O)OC)cc1
InChIInChI=1S/C27H33N5O2/c1-3-4-10-23-31-25-26(21-8-5-6-9-22(21)30-27(25)28)32(23)16-7-15-29-18-20-13-11-19(12-14-20)17-24(33)34-2/h5-6,8-9,11-14,29H,3-4,7,10,15-18H2,1-2H3,(H2,28,30)
InChIKeyXIQQEASYCSFTBJ-UHFFFAOYSA-N
XLogP4.40
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propylamino]methyl]phenyl]acetate with MolForge

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Related Compounds

[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]methanol
CID 138457331
2-butyl-1-[[4-[(nonadecylamino)methyl]phenyl]methyl]imidazo[4,5-c]quinolin-4-amine
CID 138618993
methyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-(1-methylpiperidin-4-yl)amino]methyl]phenyl]acetate
CID 25106691
1-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl]-3-benzylurea
CID 18616841
N-[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl]benzamide
CID 23512725
2-butyl-1-hexylimidazo[4,5-c]quinolin-4-amine
CID 157447950
methyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]methyl]phenyl]acetate
CID 25106692
1-[4-(benzylamino)butyl]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-amine
CID 67519559
[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propylamino]methyl]phenyl] acetate
CID 67227981
tert-butyl N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]carbamate
CID 71472212
4-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-4-oxobutanoic acid
CID 135137543
7-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-1-aminooxyheptan-2-one
CID 165105323

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propylamino]methyl]phenyl]acetate?
The IUPAC name of methyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propylamino]methyl]phenyl]acetate (CID 25106601) is methyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propylamino]methyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propylamino]methyl]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propylamino]methyl]phenyl]acetate is CCCCc1nc2c(N)nc3ccccc3c2n1CCCNCc1ccc(CC(=O)OC)cc1.
What is the InChIKey of methyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propylamino]methyl]phenyl]acetate?
The InChIKey is XIQQEASYCSFTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O2/c1-3-4-10-23-31-25-26(21-8-5-6-9-22(21)30-27(25)28)32(23)16-7-15-29-18-20-13-11-19(12-14-20)17-24(33)34-2/h5-6,8-9,11-14,29H,3-4,7,10,15-18H2,1-2H3,(H2,28,30).
What are the key properties of methyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propylamino]methyl]phenyl]acetate?
methyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propylamino]methyl]phenyl]acetate has a molecular weight of 459.59 g/mol, XLogP of 4.40, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propylamino]methyl]phenyl]acetate is sourced from PubChem (CID 25106601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).