4-[2-(4-amino-2-butyl-7-methoxycarbonylimidazo[4,5-c]quinolin-1-yl)ethyl]benzoic acid;methane;methyl 4-amino-1-[[4-(aminomethyl)phenyl]methyl]-2-butylimidazo[4,5-c]quinoline-7-carboxylate;methyl 4-amino-1-(2-benzoyloxypropyl)-2-butylimidazo[4,5-c]quinoline-7-carboxylate;methyl 4-amino-2-butyl-1-(5-oxohexyl)imidazo[4,5-c]quinoline-7-carboxylate

C98H113N17O13 — CID 158605316

IUPAC4-[2-(4-amino-2-butyl-7-methoxycarbonylimidazo[4,5-c]quinolin-1-yl)ethyl]benzoic acid;methane;methyl 4-amino-1-[[4-(aminomethyl)phenyl]methyl]-2-butylimidazo[4,5-c]quinoline-7-carboxylate;methyl 4-amino-1-(2-benzoyloxypropyl)-2-butylimidazo[4,5-c]quinoline-7-carboxylate;methyl 4-amino-2-butyl-1-(5-oxohexyl)imidazo[4,5-c]quinoline-7-carboxylate
SMILESC.CCCCc1nc2c(N)nc3cc(C(=O)OC)ccc3c2n1CC(C)OC(=O)c1ccccc1.CCCCc1nc2c(N)nc3cc(C(=O)OC)ccc3c2n1CCCCC(C)=O.CCCCc1nc2c(N)nc3cc(C(=O)OC)ccc3c2n1CCc1ccc(C(=O)O)cc1.CCCCc1nc2c(N)nc3cc(C(=O)OC)ccc3c2n1Cc1ccc(CN)cc1
InChIInChI=1S/C26H28N4O4.C25H26N4O4.C24H27N5O2.C22H28N4O3.CH4/c1-4-5-11-21-29-22-23(19-13-12-18(25(31)33-3)14-20(19)28-24(22)27)30(21)15-16(2)34-26(32)17-9-7-6-8-10-17;1-3-4-5-20-28-21-22(29(20)13-12-15-6-8-16(9-7-15)24(30)31)18-11-10-17(25(32)33-2)14-19(18)27-23(21)26;1-3-4-5-20-28-21-22(29(20)14-16-8-6-15(13-25)7-9-16)18-11-10-17(24(30)31-2)12-19(18)27-23(21)26;1-4-5-9-18-25-19-20(26(18)12-7-6-8-14(2)27)16-11-10-15(22(28)29-3)13-17(16)24-21(19)23;/h6-10,12-14,16H,4-5,11,15H2,1-3H3,(H2,27,28);6-11,14H,3-5,12-13H2,1-2H3,(H2,26,27)(H,30,31);6-12H,3-5,13-14,25H2,1-2H3,(H2,26,27);10-11,13H,4-9,12H2,1-3H3,(H2,23,24);1H4
InChIKeyHWDMUDBKVOAOCL-UHFFFAOYSA-N
MW1737.09 g/mol
LogP17.27
Rot. Bonds32

About 4-[2-(4-amino-2-butyl-7-methoxycarbonylimidazo[4,5-c]quinolin-1-yl)ethyl]benzoic acid;methane;methyl 4-amino-1-[[4-(aminomethyl)phenyl]methyl]-2-butylimidazo[4,5-c]quinoline-7-carboxylate;methyl 4-amino-1-(2-benzoyloxypropyl)-2-butylimidazo[4,5-c]quinoline-7-carboxylate;methyl 4-amino-2-butyl-1-(5-oxohexyl)imidazo[4,5-c]quinoline-7-carboxylate

4-[2-(4-amino-2-butyl-7-methoxycarbonylimidazo[4,5-c]quinolin-1-yl)ethyl]benzoic acid;methane;methyl 4-amino-1-[[4-(aminomethyl)phenyl]methyl]-2-butylimidazo[4,5-c]quinoline-7-carboxylate;methyl 4-amino-1-(2-benzoyloxypropyl)-2-butylimidazo[4,5-c]quinoline-7-carboxylate;methyl 4-amino-2-butyl-1-(5-oxohexyl)imidazo[4,5-c]quinoline-7-carboxylate (PubChem CID 158605316) has the molecular formula C98H113N17O13 and a molecular weight of 1737.09 g/mol. Its IUPAC name is 4-[2-(4-amino-2-butyl-7-methoxycarbonylimidazo[4,5-c]quinolin-1-yl)ethyl]benzoic acid;methane;methyl 4-amino-1-[[4-(aminomethyl)phenyl]methyl]-2-butylimidazo[4,5-c]quinoline-7-carboxylate;methyl 4-amino-1-(2-benzoyloxypropyl)-2-butylimidazo[4,5-c]quinoline-7-carboxylate;methyl 4-amino-2-butyl-1-(5-oxohexyl)imidazo[4,5-c]quinoline-7-carboxylate.

Molecular Properties

Compound Name4-[2-(4-amino-2-butyl-7-methoxycarbonylimidazo[4,5-c]quinolin-1-yl)ethyl]benzoic acid;methane;methyl 4-amino-1-[[4-(aminomethyl)phenyl]methyl]-2-butylimidazo[4,5-c]quinoline-7-carboxylate;methyl 4-amino-1-(2-benzoyloxypropyl)-2-butylimidazo[4,5-c]quinoline-7-carboxylate;methyl 4-amino-2-butyl-1-(5-oxohexyl)imidazo[4,5-c]quinoline-7-carboxylate
PubChem CID158605316
Molecular FormulaC98H113N17O13
Molecular Weight1737.09 g/mol
Exact Mass1735.87
IUPAC Name4-[2-(4-amino-2-butyl-7-methoxycarbonylimidazo[4,5-c]quinolin-1-yl)ethyl]benzoic acid;methane;methyl 4-amino-1-[[4-(aminomethyl)phenyl]methyl]-2-butylimidazo[4,5-c]quinoline-7-carboxylate;methyl 4-amino-1-(2-benzoyloxypropyl)-2-butylimidazo[4,5-c]quinoline-7-carboxylate;methyl 4-amino-2-butyl-1-(5-oxohexyl)imidazo[4,5-c]quinoline-7-carboxylate
SMILESC.CCCCc1nc2c(N)nc3cc(C(=O)OC)ccc3c2n1CC(C)OC(=O)c1ccccc1.CCCCc1nc2c(N)nc3cc(C(=O)OC)ccc3c2n1CCCCC(C)=O.CCCCc1nc2c(N)nc3cc(C(=O)OC)ccc3c2n1CCc1ccc(C(=O)O)cc1.CCCCc1nc2c(N)nc3cc(C(=O)OC)ccc3c2n1Cc1ccc(CN)cc1
InChIInChI=1S/C26H28N4O4.C25H26N4O4.C24H27N5O2.C22H28N4O3.CH4/c1-4-5-11-21-29-22-23(19-13-12-18(25(31)33-3)14-20(19)28-24(22)27)30(21)15-16(2)34-26(32)17-9-7-6-8-10-17;1-3-4-5-20-28-21-22(29(20)13-12-15-6-8-16(9-7-15)24(30)31)18-11-10-17(25(32)33-2)14-19(18)27-23(21)26;1-3-4-5-20-28-21-22(29(20)14-16-8-6-15(13-25)7-9-16)18-11-10-17(24(30)31-2)12-19(18)27-23(21)26;1-4-5-9-18-25-19-20(26(18)12-7-6-8-14(2)27)16-11-10-15(22(28)29-3)13-17(16)24-21(19)23;/h6-10,12-14,16H,4-5,11,15H2,1-3H3,(H2,27,28);6-11,14H,3-5,12-13H2,1-2H3,(H2,26,27)(H,30,31);6-12H,3-5,13-14,25H2,1-2H3,(H2,26,27);10-11,13H,4-9,12H2,1-3H3,(H2,23,24);1H4
InChIKeyHWDMUDBKVOAOCL-UHFFFAOYSA-N
XLogP17.27
TPSA438.81 Ų
H-Bond Donors6
H-Bond Acceptors29
Rotatable Bonds32
Heavy Atoms128
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001737.09
LogP ≤ 517.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[2-(4-amino-2-butyl-7-methoxycarbonylimidazo[4,5-c]quinolin-1-yl)ethyl]benzoic acid;methane;methyl 4-amino-1-[[4-(aminomethyl)phenyl]methyl]-2-butylimidazo[4,5-c]quinoline-7-carboxylate;methyl 4-amino-1-(2-benzoyloxypropyl)-2-butylimidazo[4,5-c]quinoline-7-carboxylate;methyl 4-amino-2-butyl-1-(5-oxohexyl)imidazo[4,5-c]quinoline-7-carboxylate with MolForge

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Related Compounds

methyl 4-amino-2-butyl-1-[(2R)-2-hydroxypropyl]imidazo[4,5-c]quinoline-7-carboxylate
CID 71292267
methyl 4-amino-2-butyl-1-[(2S)-2-hydroxypropyl]imidazo[4,5-c]quinoline-7-carboxylate
CID 71292269
methyl 4-amino-2-butyl-1-(2-hydroxypropyl)-1H-imidazo[4,5-c]quinoline-7-carboxylate
CID 71292278
Methyl 4-amino-2-benzyl-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinoline-7-carboxylate
CID 71292306
Methyl 4-amino-2-butyl-1-(2-phenylmethoxyethyl)imidazo[4,5-c]quinoline-7-carboxylate
CID 71505551
Methyl 1-(2-acetyloxypropyl)-4-amino-2-butylimidazo[4,5-c]quinoline-7-carboxylate
CID 130290425
4-[2-(4-Amino-2-butyl-7-methoxycarbonylimidazo[4,5-c]quinolin-1-yl)ethyl]benzoic acid
CID 130289629
4-[(4-Amino-2-butyl-7-methoxycarbonylimidazo[4,5-c]quinolin-1-yl)methyl]benzoic acid
CID 130289680
Methyl 4-amino-2-butyl-1-(2-octanoyloxypropyl)imidazo[4,5-c]quinoline-7-carboxylate
CID 130289819
Methyl 4-amino-1-(2-hydroxypropyl)-2-(2-methylpropyl)imidazo[4,5-c]quinoline-7-carboxylate
CID 168256026
5-Anilino-3-(cyclopropylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-anilino-3-[3-(diethylamino)propyl]pyrimido[4,5-c]quinoline-8-carboxylic acid;1-[5-anilino-3-(4-morpholin-4-ylbutyl)pyrimido[4,5-c]quinolin-8-yl]ethanone;1-[5-anilino-3-(propylamino)pyrimido[4,5-c]quinolin-8-yl]ethanone;5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 158420218
5-Anilino-3-(cyclopropylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-anilino-3-[3-(diethylamino)propyl]pyrimido[4,5-c]quinoline-8-carboxylic acid;1-[5-anilino-3-(4-morpholin-4-ylbutyl)pyrimido[4,5-c]quinolin-8-yl]ethanone;5-anilino-3-(propylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 159681720

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-amino-2-butyl-7-methoxycarbonylimidazo[4,5-c]quinolin-1-yl)ethyl]benzoic acid;methane;methyl 4-amino-1-[[4-(aminomethyl)phenyl]methyl]-2-butylimidazo[4,5-c]quinoline-7-carboxylate;methyl 4-amino-1-(2-benzoyloxypropyl)-2-butylimidazo[4,5-c]quinoline-7-carboxylate;methyl 4-amino-2-butyl-1-(5-oxohexyl)imidazo[4,5-c]quinoline-7-carboxylate?
The IUPAC name of 4-[2-(4-amino-2-butyl-7-methoxycarbonylimidazo[4,5-c]quinolin-1-yl)ethyl]benzoic acid;methane;methyl 4-amino-1-[[4-(aminomethyl)phenyl]methyl]-2-butylimidazo[4,5-c]quinoline-7-carboxylate;methyl 4-amino-1-(2-benzoyloxypropyl)-2-butylimidazo[4,5-c]quinoline-7-carboxylate;methyl 4-amino-2-butyl-1-(5-oxohexyl)imidazo[4,5-c]quinoline-7-carboxylate (CID 158605316) is 4-[2-(4-amino-2-butyl-7-methoxycarbonylimidazo[4,5-c]quinolin-1-yl)ethyl]benzoic acid;methane;methyl 4-amino-1-[[4-(aminomethyl)phenyl]methyl]-2-butylimidazo[4,5-c]quinoline-7-carboxylate;methyl 4-amino-1-(2-benzoyloxypropyl)-2-butylimidazo[4,5-c]quinoline-7-carboxylate;methyl 4-amino-2-butyl-1-(5-oxohexyl)imidazo[4,5-c]quinoline-7-carboxylate.
What is the SMILES notation for 4-[2-(4-amino-2-butyl-7-methoxycarbonylimidazo[4,5-c]quinolin-1-yl)ethyl]benzoic acid;methane;methyl 4-amino-1-[[4-(aminomethyl)phenyl]methyl]-2-butylimidazo[4,5-c]quinoline-7-carboxylate;methyl 4-amino-1-(2-benzoyloxypropyl)-2-butylimidazo[4,5-c]quinoline-7-carboxylate;methyl 4-amino-2-butyl-1-(5-oxohexyl)imidazo[4,5-c]quinoline-7-carboxylate?
The canonical SMILES for 4-[2-(4-amino-2-butyl-7-methoxycarbonylimidazo[4,5-c]quinolin-1-yl)ethyl]benzoic acid;methane;methyl 4-amino-1-[[4-(aminomethyl)phenyl]methyl]-2-butylimidazo[4,5-c]quinoline-7-carboxylate;methyl 4-amino-1-(2-benzoyloxypropyl)-2-butylimidazo[4,5-c]quinoline-7-carboxylate;methyl 4-amino-2-butyl-1-(5-oxohexyl)imidazo[4,5-c]quinoline-7-carboxylate is C.CCCCc1nc2c(N)nc3cc(C(=O)OC)ccc3c2n1CC(C)OC(=O)c1ccccc1.CCCCc1nc2c(N)nc3cc(C(=O)OC)ccc3c2n1CCCCC(C)=O.CCCCc1nc2c(N)nc3cc(C(=O)OC)ccc3c2n1CCc1ccc(C(=O)O)cc1.CCCCc1nc2c(N)nc3cc(C(=O)OC)ccc3c2n1Cc1ccc(CN)cc1.
What is the InChIKey of 4-[2-(4-amino-2-butyl-7-methoxycarbonylimidazo[4,5-c]quinolin-1-yl)ethyl]benzoic acid;methane;methyl 4-amino-1-[[4-(aminomethyl)phenyl]methyl]-2-butylimidazo[4,5-c]quinoline-7-carboxylate;methyl 4-amino-1-(2-benzoyloxypropyl)-2-butylimidazo[4,5-c]quinoline-7-carboxylate;methyl 4-amino-2-butyl-1-(5-oxohexyl)imidazo[4,5-c]quinoline-7-carboxylate?
The InChIKey is HWDMUDBKVOAOCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O4.C25H26N4O4.C24H27N5O2.C22H28N4O3.CH4/c1-4-5-11-21-29-22-23(19-13-12-18(25(31)33-3)14-20(19)28-24(22)27)30(21)15-16(2)34-26(32)17-9-7-6-8-10-17;1-3-4-5-20-28-21-22(29(20)13-12-15-6-8-16(9-7-15)24(30)31)18-11-10-17(25(32)33-2)14-19(18)27-23(21)26;1-3-4-5-20-28-21-22(29(20)14-16-8-6-15(13-25)7-9-16)18-11-10-17(24(30)31-2)12-19(18)27-23(21)26;1-4-5-9-18-25-19-20(26(18)12-7-6-8-14(2)27)16-11-10-15(22(28)29-3)13-17(16)24-21(19)23;/h6-10,12-14,16H,4-5,11,15H2,1-3H3,(H2,27,28);6-11,14H,3-5,12-13H2,1-2H3,(H2,26,27)(H,30,31);6-12H,3-5,13-14,25H2,1-2H3,(H2,26,27);10-11,13H,4-9,12H2,1-3H3,(H2,23,24);1H4.
What are the key properties of 4-[2-(4-amino-2-butyl-7-methoxycarbonylimidazo[4,5-c]quinolin-1-yl)ethyl]benzoic acid;methane;methyl 4-amino-1-[[4-(aminomethyl)phenyl]methyl]-2-butylimidazo[4,5-c]quinoline-7-carboxylate;methyl 4-amino-1-(2-benzoyloxypropyl)-2-butylimidazo[4,5-c]quinoline-7-carboxylate;methyl 4-amino-2-butyl-1-(5-oxohexyl)imidazo[4,5-c]quinoline-7-carboxylate?
4-[2-(4-amino-2-butyl-7-methoxycarbonylimidazo[4,5-c]quinolin-1-yl)ethyl]benzoic acid;methane;methyl 4-amino-1-[[4-(aminomethyl)phenyl]methyl]-2-butylimidazo[4,5-c]quinoline-7-carboxylate;methyl 4-amino-1-(2-benzoyloxypropyl)-2-butylimidazo[4,5-c]quinoline-7-carboxylate;methyl 4-amino-2-butyl-1-(5-oxohexyl)imidazo[4,5-c]quinoline-7-carboxylate has a molecular weight of 1737.09 g/mol, XLogP of 17.27, 32 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-amino-2-butyl-7-methoxycarbonylimidazo[4,5-c]quinolin-1-yl)ethyl]benzoic acid;methane;methyl 4-amino-1-[[4-(aminomethyl)phenyl]methyl]-2-butylimidazo[4,5-c]quinoline-7-carboxylate;methyl 4-amino-1-(2-benzoyloxypropyl)-2-butylimidazo[4,5-c]quinoline-7-carboxylate;methyl 4-amino-2-butyl-1-(5-oxohexyl)imidazo[4,5-c]quinoline-7-carboxylate is sourced from PubChem (CID 158605316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).