3-[[4-amino-7-(aminomethyl)-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]benzene-1,2-diol;4-[[4-amino-7-(aminomethyl)-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-2-methylphenol;[4-[[4-amino-7-(aminomethyl)-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-2-methylphenyl] dihydrogen phosphate;[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]-2-fluorophenoxy]methyl dihydrogen phosphate;[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]-2-methoxyphenoxy]methyl dihydrogen phosphate

C113H131FN23O18P3 — CID 159422890

About 3-[[4-amino-7-(aminomethyl)-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]benzene-1,2-diol;4-[[4-amino-7-(aminomethyl)-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-2-methylphenol;[4-[[4-amino-7-(aminomethyl)-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-2-methylphenyl] dihydrogen phosphate;[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]-2-fluorophenoxy]methyl dihydrogen phosphate;[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]-2-methoxyphenoxy]methyl dihydrogen phosphate

3-[[4-amino-7-(aminomethyl)-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]benzene-1,2-diol;4-[[4-amino-7-(aminomethyl)-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-2-methylphenol;[4-[[4-amino-7-(aminomethyl)-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-2-methylphenyl] dihydrogen phosphate;[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]-2-fluorophenoxy]methyl dihydrogen phosphate;[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]-2-methoxyphenoxy]methyl dihydrogen phosphate (PubChem CID 159422890) has the molecular formula C113H131FN23O18P3 and a molecular weight of 2211.35 g/mol. Its IUPAC name is 3-[[4-amino-7-(aminomethyl)-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]benzene-1,2-diol;4-[[4-amino-7-(aminomethyl)-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-2-methylphenol;[4-[[4-amino-7-(aminomethyl)-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-2-methylphenyl] dihydrogen phosphate;[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]-2-fluorophenoxy]methyl dihydrogen phosphate;[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]-2-methoxyphenoxy]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: 3-[[4-amino-7-(aminomethyl)-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]benzene-1,2-diol;4-[[4-amino-7-(aminomethyl)-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-2-methylphenol;[4-[[4-amino-7-(aminomethyl)-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-2-methylphenyl] dihydrogen phosphate;[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]-2-fluorophenoxy]methyl dihydrogen phosphate;[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]-2-methoxyphenoxy]methyl dihydrogen phosphate
• PubChem CID: 159422890
• Molecular Formula: C113H131FN23O18P3
• Molecular Weight: 2211.35 g/mol
• Exact Mass: 2209.92
• IUPAC Name: 3-[[4-amino-7-(aminomethyl)-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]benzene-1,2-diol;4-[[4-amino-7-(aminomethyl)-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-2-methylphenol;[4-[[4-amino-7-(aminomethyl)-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-2-methylphenyl] dihydrogen phosphate;[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]-2-fluorophenoxy]methyl dihydrogen phosphate;[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]-2-methoxyphenoxy]methyl dihydrogen phosphate
• SMILES: CCCCc1nc2c(N)nc3cc(CN)ccc3c2n1Cc1ccc(O)c(C)c1.CCCCc1nc2c(N)nc3cc(CN)ccc3c2n1Cc1ccc(OP(=O)(O)O)c(C)c1.CCCCc1nc2c(N)nc3cc(CN)ccc3c2n1Cc1cccc(O)c1O.CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(OCOP(=O)(O)O)c(F)c1.CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(OCOP(=O)(O)O)c(OC)c1
• InChI: InChI=1S/C23H28N5O4P.C23H27N5O.C23H27N4O6P.C22H24FN4O5P.C22H25N5O2/c1-3-4-5-20-27-21-22(17-8-6-15(12-24)11-18(17)26-23(21)25)28(20)13-16-7-9-19(14(2)10-16)32-33(29,30)31;1-3-4-5-20-27-21-22(28(20)13-16-7-9-19(29)14(2)10-16)17-8-6-15(12-24)11-18(17)26-23(21)25;1-3-4-9-20-26-21-22(16-7-5-6-8-17(16)25-23(21)24)27(20)13-15-10-11-18(19(12-15)31-2)32-14-33-34(28,29)30;1-2-3-8-19-26-20-21(15-6-4-5-7-17(15)25-22(20)24)27(19)12-14-9-10-18(16(23)11-14)31-13-32-33(28,29)30;1-2-3-7-18-26-19-20(27(18)12-14-5-4-6-17(28)21(14)29)15-9-8-13(11-23)10-16(15)25-22(19)24/h6-11H,3-5,12-13,24H2,1-2H3,(H2,25,26)(H2,29,30,31);6-11,29H,3-5,12-13,24H2,1-2H3,(H2,25,26);5-8,10-12H,3-4,9,13-14H2,1-2H3,(H2,24,25)(H2,28,29,30);4-7,9-11H,2-3,8,12-13H2,1H3,(H2,24,25)(H2,28,29,30);4-6,8-10,28-29H,2-3,7,11-12,23H2,1H3,(H2,24,25)
• InChIKey: LPZFMSLCSYSBEG-UHFFFAOYSA-N
• XLogP: 19.41
• TPSA: 650.37 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 35
• Rotatable Bonds: 39
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2211.35
LogP ≤ 5	19.41
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-amino-7-(aminomethyl)-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]benzene-1,2-diol;4-[[4-amino-7-(aminomethyl)-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-2-methylphenol;[4-[[4-amino-7-(aminomethyl)-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-2-methylphenyl] dihydrogen phosphate;[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]-2-fluorophenoxy]methyl dihydrogen phosphate;[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]-2-methoxyphenoxy]methyl dihydrogen phosphate?

The IUPAC name of 3-[[4-amino-7-(aminomethyl)-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]benzene-1,2-diol;4-[[4-amino-7-(aminomethyl)-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-2-methylphenol;[4-[[4-amino-7-(aminomethyl)-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-2-methylphenyl] dihydrogen phosphate;[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]-2-fluorophenoxy]methyl dihydrogen phosphate;[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]-2-methoxyphenoxy]methyl dihydrogen phosphate (CID 159422890) is 3-[[4-amino-7-(aminomethyl)-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]benzene-1,2-diol;4-[[4-amino-7-(aminomethyl)-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-2-methylphenol;[4-[[4-amino-7-(aminomethyl)-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-2-methylphenyl] dihydrogen phosphate;[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]-2-fluorophenoxy]methyl dihydrogen phosphate;[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]-2-methoxyphenoxy]methyl dihydrogen phosphate.

What is the SMILES notation for 3-[[4-amino-7-(aminomethyl)-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]benzene-1,2-diol;4-[[4-amino-7-(aminomethyl)-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-2-methylphenol;[4-[[4-amino-7-(aminomethyl)-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-2-methylphenyl] dihydrogen phosphate;[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]-2-fluorophenoxy]methyl dihydrogen phosphate;[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]-2-methoxyphenoxy]methyl dihydrogen phosphate?

The canonical SMILES for 3-[[4-amino-7-(aminomethyl)-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]benzene-1,2-diol;4-[[4-amino-7-(aminomethyl)-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-2-methylphenol;[4-[[4-amino-7-(aminomethyl)-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-2-methylphenyl] dihydrogen phosphate;[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]-2-fluorophenoxy]methyl dihydrogen phosphate;[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]-2-methoxyphenoxy]methyl dihydrogen phosphate is CCCCc1nc2c(N)nc3cc(CN)ccc3c2n1Cc1ccc(O)c(C)c1.CCCCc1nc2c(N)nc3cc(CN)ccc3c2n1Cc1ccc(OP(=O)(O)O)c(C)c1.CCCCc1nc2c(N)nc3cc(CN)ccc3c2n1Cc1cccc(O)c1O.CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(OCOP(=O)(O)O)c(F)c1.CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(OCOP(=O)(O)O)c(OC)c1.

What is the InChIKey of 3-[[4-amino-7-(aminomethyl)-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]benzene-1,2-diol;4-[[4-amino-7-(aminomethyl)-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-2-methylphenol;[4-[[4-amino-7-(aminomethyl)-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-2-methylphenyl] dihydrogen phosphate;[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]-2-fluorophenoxy]methyl dihydrogen phosphate;[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]-2-methoxyphenoxy]methyl dihydrogen phosphate?

The InChIKey is LPZFMSLCSYSBEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N5O4P.C23H27N5O.C23H27N4O6P.C22H24FN4O5P.C22H25N5O2/c1-3-4-5-20-27-21-22(17-8-6-15(12-24)11-18(17)26-23(21)25)28(20)13-16-7-9-19(14(2)10-16)32-33(29,30)31;1-3-4-5-20-27-21-22(28(20)13-16-7-9-19(29)14(2)10-16)17-8-6-15(12-24)11-18(17)26-23(21)25;1-3-4-9-20-26-21-22(16-7-5-6-8-17(16)25-23(21)24)27(20)13-15-10-11-18(19(12-15)31-2)32-14-33-34(28,29)30;1-2-3-8-19-26-20-21(15-6-4-5-7-17(15)25-22(20)24)27(19)12-14-9-10-18(16(23)11-14)31-13-32-33(28,29)30;1-2-3-7-18-26-19-20(27(18)12-14-5-4-6-17(28)21(14)29)15-9-8-13(11-23)10-16(15)25-22(19)24/h6-11H,3-5,12-13,24H2,1-2H3,(H2,25,26)(H2,29,30,31);6-11,29H,3-5,12-13,24H2,1-2H3,(H2,25,26);5-8,10-12H,3-4,9,13-14H2,1-2H3,(H2,24,25)(H2,28,29,30);4-7,9-11H,2-3,8,12-13H2,1H3,(H2,24,25)(H2,28,29,30);4-6,8-10,28-29H,2-3,7,11-12,23H2,1H3,(H2,24,25).

What are the key properties of 3-[[4-amino-7-(aminomethyl)-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]benzene-1,2-diol;4-[[4-amino-7-(aminomethyl)-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-2-methylphenol;[4-[[4-amino-7-(aminomethyl)-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-2-methylphenyl] dihydrogen phosphate;[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]-2-fluorophenoxy]methyl dihydrogen phosphate;[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]-2-methoxyphenoxy]methyl dihydrogen phosphate?

3-[[4-amino-7-(aminomethyl)-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]benzene-1,2-diol;4-[[4-amino-7-(aminomethyl)-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-2-methylphenol;[4-[[4-amino-7-(aminomethyl)-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-2-methylphenyl] dihydrogen phosphate;[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]-2-fluorophenoxy]methyl dihydrogen phosphate;[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]-2-methoxyphenoxy]methyl dihydrogen phosphate has a molecular weight of 2211.35 g/mol, XLogP of 19.41, 39 rotatable bonds, 17 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-amino-7-(aminomethyl)-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]benzene-1,2-diol;4-[[4-amino-7-(aminomethyl)-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-2-methylphenol;[4-[[4-amino-7-(aminomethyl)-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-2-methylphenyl] dihydrogen phosphate;[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]-2-fluorophenoxy]methyl dihydrogen phosphate;[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]-2-methoxyphenoxy]methyl dihydrogen phosphate is sourced from PubChem (CID 159422890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).