[4-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylcarbamoyl]phenyl]boronic acid;N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-3-(2,5-dioxopyrrol-1-yl)propanamide;1-[[4-(aminomethyl)phenyl]methyl]-2-butylimidazo[4,5-c]quinolin-4-amine;3-(2,5-dioxopyrrol-1-yl)propanoic acid;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid

C100H109B2N17O14 — CID 158963052

About [4-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylcarbamoyl]phenyl]boronic acid;N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-3-(2,5-dioxopyrrol-1-yl)propanamide;1-[[4-(aminomethyl)phenyl]methyl]-2-butylimidazo[4,5-c]quinolin-4-amine;3-(2,5-dioxopyrrol-1-yl)propanoic acid;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid

[4-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylcarbamoyl]phenyl]boronic acid;N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-3-(2,5-dioxopyrrol-1-yl)propanamide;1-[[4-(aminomethyl)phenyl]methyl]-2-butylimidazo[4,5-c]quinolin-4-amine;3-(2,5-dioxopyrrol-1-yl)propanoic acid;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid (PubChem CID 158963052) has the molecular formula C100H109B2N17O14 and a molecular weight of 1794.70 g/mol. Its IUPAC name is [4-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylcarbamoyl]phenyl]boronic acid;N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-3-(2,5-dioxopyrrol-1-yl)propanamide;1-[[4-(aminomethyl)phenyl]methyl]-2-butylimidazo[4,5-c]quinolin-4-amine;3-(2,5-dioxopyrrol-1-yl)propanoic acid;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid.

Molecular Properties

• Compound Name: [4-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylcarbamoyl]phenyl]boronic acid;N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-3-(2,5-dioxopyrrol-1-yl)propanamide;1-[[4-(aminomethyl)phenyl]methyl]-2-butylimidazo[4,5-c]quinolin-4-amine;3-(2,5-dioxopyrrol-1-yl)propanoic acid;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
• PubChem CID: 158963052
• Molecular Formula: C100H109B2N17O14
• Molecular Weight: 1794.70 g/mol
• Exact Mass: 1793.85
• IUPAC Name: [4-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylcarbamoyl]phenyl]boronic acid;N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-3-(2,5-dioxopyrrol-1-yl)propanamide;1-[[4-(aminomethyl)phenyl]methyl]-2-butylimidazo[4,5-c]quinolin-4-amine;3-(2,5-dioxopyrrol-1-yl)propanoic acid;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
• SMILES: CC1(C)OB(c2ccc(C(=O)O)cc2)OC1(C)C.CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(CN)cc1.CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(CNC(=O)CCN2C(=O)C=CC2=O)cc1.CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(CNC(=O)c2ccc(B(O)O)cc2)cc1.O=C(O)CCN1C(=O)C=CC1=O
• InChI: InChI=1S/C29H30BN5O3.C29H30N6O3.C22H25N5.C13H17BO4.C7H7NO4/c1-2-3-8-25-34-26-27(23-6-4-5-7-24(23)33-28(26)31)35(25)18-20-11-9-19(10-12-20)17-32-29(36)21-13-15-22(16-14-21)30(37)38;1-2-3-8-23-33-27-28(21-6-4-5-7-22(21)32-29(27)30)35(23)18-20-11-9-19(10-12-20)17-31-24(36)15-16-34-25(37)13-14-26(34)38;1-2-3-8-19-26-20-21(17-6-4-5-7-18(17)25-22(20)24)27(19)14-16-11-9-15(13-23)10-12-16;1-12(2)13(3,4)18-14(17-12)10-7-5-9(6-8-10)11(15)16;9-5-1-2-6(10)8(5)4-3-7(11)12/h4-7,9-16,37-38H,2-3,8,17-18H2,1H3,(H2,31,33)(H,32,36);4-7,9-14H,2-3,8,15-18H2,1H3,(H2,30,32)(H,31,36);4-7,9-12H,2-3,8,13-14,23H2,1H3,(H2,24,25);5-8H,1-4H3,(H,15,16);1-2H,3-4H2,(H,11,12)
• InChIKey: JMVZITPLWNLUNI-UHFFFAOYSA-N
• XLogP: 11.74
• TPSA: 462.69 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 25
• Rotatable Bonds: 30
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1794.70
LogP ≤ 5	11.74
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylcarbamoyl]phenyl]boronic acid;N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-3-(2,5-dioxopyrrol-1-yl)propanamide;1-[[4-(aminomethyl)phenyl]methyl]-2-butylimidazo[4,5-c]quinolin-4-amine;3-(2,5-dioxopyrrol-1-yl)propanoic acid;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid?

The IUPAC name of [4-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylcarbamoyl]phenyl]boronic acid;N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-3-(2,5-dioxopyrrol-1-yl)propanamide;1-[[4-(aminomethyl)phenyl]methyl]-2-butylimidazo[4,5-c]quinolin-4-amine;3-(2,5-dioxopyrrol-1-yl)propanoic acid;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid (CID 158963052) is [4-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylcarbamoyl]phenyl]boronic acid;N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-3-(2,5-dioxopyrrol-1-yl)propanamide;1-[[4-(aminomethyl)phenyl]methyl]-2-butylimidazo[4,5-c]quinolin-4-amine;3-(2,5-dioxopyrrol-1-yl)propanoic acid;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid.

What is the SMILES notation for [4-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylcarbamoyl]phenyl]boronic acid;N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-3-(2,5-dioxopyrrol-1-yl)propanamide;1-[[4-(aminomethyl)phenyl]methyl]-2-butylimidazo[4,5-c]quinolin-4-amine;3-(2,5-dioxopyrrol-1-yl)propanoic acid;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid?

The canonical SMILES for [4-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylcarbamoyl]phenyl]boronic acid;N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-3-(2,5-dioxopyrrol-1-yl)propanamide;1-[[4-(aminomethyl)phenyl]methyl]-2-butylimidazo[4,5-c]quinolin-4-amine;3-(2,5-dioxopyrrol-1-yl)propanoic acid;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid is CC1(C)OB(c2ccc(C(=O)O)cc2)OC1(C)C.CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(CN)cc1.CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(CNC(=O)CCN2C(=O)C=CC2=O)cc1.CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(CNC(=O)c2ccc(B(O)O)cc2)cc1.O=C(O)CCN1C(=O)C=CC1=O.

What is the InChIKey of [4-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylcarbamoyl]phenyl]boronic acid;N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-3-(2,5-dioxopyrrol-1-yl)propanamide;1-[[4-(aminomethyl)phenyl]methyl]-2-butylimidazo[4,5-c]quinolin-4-amine;3-(2,5-dioxopyrrol-1-yl)propanoic acid;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid?

The InChIKey is JMVZITPLWNLUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30BN5O3.C29H30N6O3.C22H25N5.C13H17BO4.C7H7NO4/c1-2-3-8-25-34-26-27(23-6-4-5-7-24(23)33-28(26)31)35(25)18-20-11-9-19(10-12-20)17-32-29(36)21-13-15-22(16-14-21)30(37)38;1-2-3-8-23-33-27-28(21-6-4-5-7-22(21)32-29(27)30)35(23)18-20-11-9-19(10-12-20)17-31-24(36)15-16-34-25(37)13-14-26(34)38;1-2-3-8-19-26-20-21(17-6-4-5-7-18(17)25-22(20)24)27(19)14-16-11-9-15(13-23)10-12-16;1-12(2)13(3,4)18-14(17-12)10-7-5-9(6-8-10)11(15)16;9-5-1-2-6(10)8(5)4-3-7(11)12/h4-7,9-16,37-38H,2-3,8,17-18H2,1H3,(H2,31,33)(H,32,36);4-7,9-14H,2-3,8,15-18H2,1H3,(H2,30,32)(H,31,36);4-7,9-12H,2-3,8,13-14,23H2,1H3,(H2,24,25);5-8H,1-4H3,(H,15,16);1-2H,3-4H2,(H,11,12).

What are the key properties of [4-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylcarbamoyl]phenyl]boronic acid;N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-3-(2,5-dioxopyrrol-1-yl)propanamide;1-[[4-(aminomethyl)phenyl]methyl]-2-butylimidazo[4,5-c]quinolin-4-amine;3-(2,5-dioxopyrrol-1-yl)propanoic acid;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid?

[4-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylcarbamoyl]phenyl]boronic acid;N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-3-(2,5-dioxopyrrol-1-yl)propanamide;1-[[4-(aminomethyl)phenyl]methyl]-2-butylimidazo[4,5-c]quinolin-4-amine;3-(2,5-dioxopyrrol-1-yl)propanoic acid;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid has a molecular weight of 1794.70 g/mol, XLogP of 11.74, 30 rotatable bonds, 10 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylcarbamoyl]phenyl]boronic acid;N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-3-(2,5-dioxopyrrol-1-yl)propanamide;1-[[4-(aminomethyl)phenyl]methyl]-2-butylimidazo[4,5-c]quinolin-4-amine;3-(2,5-dioxopyrrol-1-yl)propanoic acid;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid is sourced from PubChem (CID 158963052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).