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

C33H44N6O2 — CID 25106691

IUPACmethyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-(1-methylpiperidin-4-yl)amino]methyl]phenyl]acetate
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1ccc(CC(=O)OC)cc1)C1CCN(C)CC1
InChIInChI=1S/C33H44N6O2/c1-4-5-11-29-36-31-32(27-9-6-7-10-28(27)35-33(31)34)39(29)19-8-18-38(26-16-20-37(2)21-17-26)23-25-14-12-24(13-15-25)22-30(40)41-3/h6-7,9-10,12-15,26H,4-5,8,11,16-23H2,1-3H3,(H2,34,35)
InChIKeyGOXIVZHBIPWDCC-UHFFFAOYSA-N
MW556.76 g/mol
LogP5.21
Rot. Bonds12

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

methyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-(1-methylpiperidin-4-yl)amino]methyl]phenyl]acetate (PubChem CID 25106691) has the molecular formula C33H44N6O2 and a molecular weight of 556.76 g/mol. Its IUPAC name is methyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-(1-methylpiperidin-4-yl)amino]methyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-(1-methylpiperidin-4-yl)amino]methyl]phenyl]acetate
PubChem CID25106691
Molecular FormulaC33H44N6O2
Molecular Weight556.76 g/mol
Exact Mass556.35
IUPAC Namemethyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-(1-methylpiperidin-4-yl)amino]methyl]phenyl]acetate
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1ccc(CC(=O)OC)cc1)C1CCN(C)CC1
InChIInChI=1S/C33H44N6O2/c1-4-5-11-29-36-31-32(27-9-6-7-10-28(27)35-33(31)34)39(29)19-8-18-38(26-16-20-37(2)21-17-26)23-25-14-12-24(13-15-25)22-30(40)41-3/h6-7,9-10,12-15,26H,4-5,8,11,16-23H2,1-3H3,(H2,34,35)
InChIKeyGOXIVZHBIPWDCC-UHFFFAOYSA-N
XLogP5.21
TPSA89.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.76
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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
methyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propylamino]methyl]phenyl]acetate
CID 25106601
2-butyl-1-[4-[(4-ethylphenyl)methyl-methylamino]butyl]imidazo[4,5-c]quinolin-4-amine
CID 167298983
methyl 2-[3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[4-(2-methoxyethyl)piperazin-1-yl]acetyl]amino]methyl]phenyl]acetate
CID 25106348
methyl 2-[3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(2,6-dimethylmorpholin-4-yl)acetyl]amino]methyl]phenyl]acetate
CID 91351301
methyl 2-[4-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]acetyl]amino]methyl]phenyl]acetate
CID 25107234
2-butyl-1-hexylimidazo[4,5-c]quinolin-4-amine
CID 157447950
methyl 3-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]amino]methyl]benzoate
CID 171345993
2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-[2-[4-(2-methoxyethyl)piperazin-1-yl]acetyl]amino]methyl]phenoxy]acetic acid
CID 67223685
[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]methanol
CID 138457331
7-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-1-aminooxyheptan-2-one
CID 165105323
1-N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-4-N-oxocyclohexane-1,4-dicarboxamide
CID 167295967

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-(1-methylpiperidin-4-yl)amino]methyl]phenyl]acetate?
The IUPAC name of 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) is methyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-(1-methylpiperidin-4-yl)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-(1-methylpiperidin-4-yl)amino]methyl]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-(1-methylpiperidin-4-yl)amino]methyl]phenyl]acetate is CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1ccc(CC(=O)OC)cc1)C1CCN(C)CC1.
What is the InChIKey of methyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-(1-methylpiperidin-4-yl)amino]methyl]phenyl]acetate?
The InChIKey is GOXIVZHBIPWDCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N6O2/c1-4-5-11-29-36-31-32(27-9-6-7-10-28(27)35-33(31)34)39(29)19-8-18-38(26-16-20-37(2)21-17-26)23-25-14-12-24(13-15-25)22-30(40)41-3/h6-7,9-10,12-15,26H,4-5,8,11,16-23H2,1-3H3,(H2,34,35).
What are the key properties of methyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-(1-methylpiperidin-4-yl)amino]methyl]phenyl]acetate?
methyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl-(1-methylpiperidin-4-yl)amino]methyl]phenyl]acetate has a molecular weight of 556.76 g/mol, XLogP of 5.21, 12 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-(1-methylpiperidin-4-yl)amino]methyl]phenyl]acetate is sourced from PubChem (CID 25106691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).