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

C31H40N6O3 — CID 25052655

IUPACmethyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(dimethylamino)acetyl]amino]methyl]phenyl]acetate
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1ccc(CC(=O)OC)cc1)C(=O)CN(C)C
InChIInChI=1S/C31H40N6O3/c1-5-6-12-26-34-29-30(24-10-7-8-11-25(24)33-31(29)32)37(26)18-9-17-36(27(38)21-35(2)3)20-23-15-13-22(14-16-23)19-28(39)40-4/h7-8,10-11,13-16H,5-6,9,12,17-21H2,1-4H3,(H2,32,33)
InChIKeyOAFYFGINDSGHDR-UHFFFAOYSA-N
MW544.70 g/mol
LogP4.21
Rot. Bonds13

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

methyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(dimethylamino)acetyl]amino]methyl]phenyl]acetate (PubChem CID 25052655) has the molecular formula C31H40N6O3 and a molecular weight of 544.70 g/mol. Its IUPAC name is methyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(dimethylamino)acetyl]amino]methyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(dimethylamino)acetyl]amino]methyl]phenyl]acetate
PubChem CID25052655
Molecular FormulaC31H40N6O3
Molecular Weight544.70 g/mol
Exact Mass544.32
IUPAC Namemethyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(dimethylamino)acetyl]amino]methyl]phenyl]acetate
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1ccc(CC(=O)OC)cc1)C(=O)CN(C)C
InChIInChI=1S/C31H40N6O3/c1-5-6-12-26-34-29-30(24-10-7-8-11-25(24)33-31(29)32)37(26)18-9-17-36(27(38)21-35(2)3)20-23-15-13-22(14-16-23)19-28(39)40-4/h7-8,10-11,13-16H,5-6,9,12,17-21H2,1-4H3,(H2,32,33)
InChIKeyOAFYFGINDSGHDR-UHFFFAOYSA-N
XLogP4.21
TPSA106.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.70
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

Telratolimod
CID 56833311
Methyl 2-indolo[3,2-b]quinoxalin-6-ylacetate
CID 795706
Methyl 4-amino-1-(2-aminoethyl)-2-butylimidazo[4,5-c]quinoline-7-carboxylate
CID 130276131
{sec-Butyl-[4-(2-ethyl-5,7-dimethyl-imidazo[4,5-b]pyridin-3-ylmethyl)-phenyl]-amino}-phenyl-acetic acid
CID 10322504
{[4-(2-Ethyl-5,7-dimethyl-imidazo[4,5-b]pyridin-3-ylmethyl)-phenyl]-propyl-amino}-phenyl-acetic acid
CID 10344052
ethyl (2S)-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidine-1-carbonyl]amino]-2-phenylacetate
CID 10836636
Methyl 2-[[2-[[2-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylcarbamothioylamino]acetyl]amino]acetyl]amino]acetate
CID 54584665
N,N'-bis[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]hexanediamide
CID 56954729
N,N'-bis[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]octanediamide
CID 56954730
N,N'-bis[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]dodecanediamide
CID 56954831
TLR7/8 agonist 6
CID 130289687
Methyl 4-amino-1-(5-aminopentyl)-2-butylimidazo[4,5-c]quinoline-7-carboxylate
CID 130289827

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(dimethylamino)acetyl]amino]methyl]phenyl]acetate?
The IUPAC name of methyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(dimethylamino)acetyl]amino]methyl]phenyl]acetate (CID 25052655) is methyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(dimethylamino)acetyl]amino]methyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(dimethylamino)acetyl]amino]methyl]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(dimethylamino)acetyl]amino]methyl]phenyl]acetate is CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1ccc(CC(=O)OC)cc1)C(=O)CN(C)C.
What is the InChIKey of methyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(dimethylamino)acetyl]amino]methyl]phenyl]acetate?
The InChIKey is OAFYFGINDSGHDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N6O3/c1-5-6-12-26-34-29-30(24-10-7-8-11-25(24)33-31(29)32)37(26)18-9-17-36(27(38)21-35(2)3)20-23-15-13-22(14-16-23)19-28(39)40-4/h7-8,10-11,13-16H,5-6,9,12,17-21H2,1-4H3,(H2,32,33).
What are the key properties of methyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(dimethylamino)acetyl]amino]methyl]phenyl]acetate?
methyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(dimethylamino)acetyl]amino]methyl]phenyl]acetate has a molecular weight of 544.70 g/mol, XLogP of 4.21, 13 rotatable bonds, 1 hydrogen bond donors, and 8 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)propyl-[2-(dimethylamino)acetyl]amino]methyl]phenyl]acetate is sourced from PubChem (CID 25052655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).