1-[3-[3-[4-amino-2-butyl-1-[(2,3-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]propoxy]propyl]pyrrole-2,5-dione;[4-[[4-amino-2-butyl-7-[3-[3-(2,5-dioxopyrrol-1-yl)propoxy]propyl]imidazo[4,5-c]quinolin-1-yl]methyl]-2-methylphenyl] dihydrogen phosphate;1-[3-[3-[4-amino-2-butyl-1-[(4-hydroxy-3-methylphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]propoxy]propyl]pyrrole-2,5-dione

C95H110N15O16P — CID 160859741

About 1-[3-[3-[4-amino-2-butyl-1-[(2,3-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]propoxy]propyl]pyrrole-2,5-dione;[4-[[4-amino-2-butyl-7-[3-[3-(2,5-dioxopyrrol-1-yl)propoxy]propyl]imidazo[4,5-c]quinolin-1-yl]methyl]-2-methylphenyl] dihydrogen phosphate;1-[3-[3-[4-amino-2-butyl-1-[(4-hydroxy-3-methylphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]propoxy]propyl]pyrrole-2,5-dione

1-[3-[3-[4-amino-2-butyl-1-[(2,3-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]propoxy]propyl]pyrrole-2,5-dione;[4-[[4-amino-2-butyl-7-[3-[3-(2,5-dioxopyrrol-1-yl)propoxy]propyl]imidazo[4,5-c]quinolin-1-yl]methyl]-2-methylphenyl] dihydrogen phosphate;1-[3-[3-[4-amino-2-butyl-1-[(4-hydroxy-3-methylphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]propoxy]propyl]pyrrole-2,5-dione (PubChem CID 160859741) has the molecular formula C95H110N15O16P and a molecular weight of 1748.99 g/mol. Its IUPAC name is 1-[3-[3-[4-amino-2-butyl-1-[(2,3-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]propoxy]propyl]pyrrole-2,5-dione;[4-[[4-amino-2-butyl-7-[3-[3-(2,5-dioxopyrrol-1-yl)propoxy]propyl]imidazo[4,5-c]quinolin-1-yl]methyl]-2-methylphenyl] dihydrogen phosphate;1-[3-[3-[4-amino-2-butyl-1-[(4-hydroxy-3-methylphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]propoxy]propyl]pyrrole-2,5-dione.

Molecular Properties

• Compound Name: 1-[3-[3-[4-amino-2-butyl-1-[(2,3-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]propoxy]propyl]pyrrole-2,5-dione;[4-[[4-amino-2-butyl-7-[3-[3-(2,5-dioxopyrrol-1-yl)propoxy]propyl]imidazo[4,5-c]quinolin-1-yl]methyl]-2-methylphenyl] dihydrogen phosphate;1-[3-[3-[4-amino-2-butyl-1-[(4-hydroxy-3-methylphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]propoxy]propyl]pyrrole-2,5-dione
• PubChem CID: 160859741
• Molecular Formula: C95H110N15O16P
• Molecular Weight: 1748.99 g/mol
• Exact Mass: 1747.80
• IUPAC Name: 1-[3-[3-[4-amino-2-butyl-1-[(2,3-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]propoxy]propyl]pyrrole-2,5-dione;[4-[[4-amino-2-butyl-7-[3-[3-(2,5-dioxopyrrol-1-yl)propoxy]propyl]imidazo[4,5-c]quinolin-1-yl]methyl]-2-methylphenyl] dihydrogen phosphate;1-[3-[3-[4-amino-2-butyl-1-[(4-hydroxy-3-methylphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]propoxy]propyl]pyrrole-2,5-dione
• SMILES: CCCCc1nc2c(N)nc3cc(CCCOCCCN4C(=O)C=CC4=O)ccc3c2n1Cc1ccc(O)c(C)c1.CCCCc1nc2c(N)nc3cc(CCCOCCCN4C(=O)C=CC4=O)ccc3c2n1Cc1ccc(OP(=O)(O)O)c(C)c1.CCCCc1nc2c(N)nc3cc(CCCOCCCN4C(=O)C=CC4=O)ccc3c2n1Cc1cccc(O)c1O
• InChI: InChI=1S/C32H38N5O7P.C32H37N5O4.C31H35N5O5/c1-3-4-8-27-35-30-31(37(27)20-23-10-12-26(21(2)18-23)44-45(40,41)42)24-11-9-22(19-25(24)34-32(30)33)7-5-16-43-17-6-15-36-28(38)13-14-29(36)39;1-3-4-8-27-35-30-31(37(27)20-23-10-12-26(38)21(2)18-23)24-11-9-22(19-25(24)34-32(30)33)7-5-16-41-17-6-15-36-28(39)13-14-29(36)40;1-2-3-10-25-34-28-29(36(25)19-21-8-4-9-24(37)30(21)40)22-12-11-20(18-23(22)33-31(28)32)7-5-16-41-17-6-15-35-26(38)13-14-27(35)39/h9-14,18-19H,3-8,15-17,20H2,1-2H3,(H2,33,34)(H2,40,41,42);9-14,18-19,38H,3-8,15-17,20H2,1-2H3,(H2,33,34);4,8-9,11-14,18,37,40H,2-3,5-7,10,15-17,19H2,1H3,(H2,32,33)
• InChIKey: SKIDGAODOFSANK-UHFFFAOYSA-N
• XLogP: 13.67
• TPSA: 437.47 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 26
• Rotatable Bonds: 41
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1748.99
LogP ≤ 5	13.67
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[4-amino-2-butyl-1-[(2,3-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]propoxy]propyl]pyrrole-2,5-dione;[4-[[4-amino-2-butyl-7-[3-[3-(2,5-dioxopyrrol-1-yl)propoxy]propyl]imidazo[4,5-c]quinolin-1-yl]methyl]-2-methylphenyl] dihydrogen phosphate;1-[3-[3-[4-amino-2-butyl-1-[(4-hydroxy-3-methylphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]propoxy]propyl]pyrrole-2,5-dione?

The IUPAC name of 1-[3-[3-[4-amino-2-butyl-1-[(2,3-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]propoxy]propyl]pyrrole-2,5-dione;[4-[[4-amino-2-butyl-7-[3-[3-(2,5-dioxopyrrol-1-yl)propoxy]propyl]imidazo[4,5-c]quinolin-1-yl]methyl]-2-methylphenyl] dihydrogen phosphate;1-[3-[3-[4-amino-2-butyl-1-[(4-hydroxy-3-methylphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]propoxy]propyl]pyrrole-2,5-dione (CID 160859741) is 1-[3-[3-[4-amino-2-butyl-1-[(2,3-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]propoxy]propyl]pyrrole-2,5-dione;[4-[[4-amino-2-butyl-7-[3-[3-(2,5-dioxopyrrol-1-yl)propoxy]propyl]imidazo[4,5-c]quinolin-1-yl]methyl]-2-methylphenyl] dihydrogen phosphate;1-[3-[3-[4-amino-2-butyl-1-[(4-hydroxy-3-methylphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]propoxy]propyl]pyrrole-2,5-dione.

What is the SMILES notation for 1-[3-[3-[4-amino-2-butyl-1-[(2,3-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]propoxy]propyl]pyrrole-2,5-dione;[4-[[4-amino-2-butyl-7-[3-[3-(2,5-dioxopyrrol-1-yl)propoxy]propyl]imidazo[4,5-c]quinolin-1-yl]methyl]-2-methylphenyl] dihydrogen phosphate;1-[3-[3-[4-amino-2-butyl-1-[(4-hydroxy-3-methylphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]propoxy]propyl]pyrrole-2,5-dione?

The canonical SMILES for 1-[3-[3-[4-amino-2-butyl-1-[(2,3-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]propoxy]propyl]pyrrole-2,5-dione;[4-[[4-amino-2-butyl-7-[3-[3-(2,5-dioxopyrrol-1-yl)propoxy]propyl]imidazo[4,5-c]quinolin-1-yl]methyl]-2-methylphenyl] dihydrogen phosphate;1-[3-[3-[4-amino-2-butyl-1-[(4-hydroxy-3-methylphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]propoxy]propyl]pyrrole-2,5-dione is CCCCc1nc2c(N)nc3cc(CCCOCCCN4C(=O)C=CC4=O)ccc3c2n1Cc1ccc(O)c(C)c1.CCCCc1nc2c(N)nc3cc(CCCOCCCN4C(=O)C=CC4=O)ccc3c2n1Cc1ccc(OP(=O)(O)O)c(C)c1.CCCCc1nc2c(N)nc3cc(CCCOCCCN4C(=O)C=CC4=O)ccc3c2n1Cc1cccc(O)c1O.

What is the InChIKey of 1-[3-[3-[4-amino-2-butyl-1-[(2,3-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]propoxy]propyl]pyrrole-2,5-dione;[4-[[4-amino-2-butyl-7-[3-[3-(2,5-dioxopyrrol-1-yl)propoxy]propyl]imidazo[4,5-c]quinolin-1-yl]methyl]-2-methylphenyl] dihydrogen phosphate;1-[3-[3-[4-amino-2-butyl-1-[(4-hydroxy-3-methylphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]propoxy]propyl]pyrrole-2,5-dione?

The InChIKey is SKIDGAODOFSANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N5O7P.C32H37N5O4.C31H35N5O5/c1-3-4-8-27-35-30-31(37(27)20-23-10-12-26(21(2)18-23)44-45(40,41)42)24-11-9-22(19-25(24)34-32(30)33)7-5-16-43-17-6-15-36-28(38)13-14-29(36)39;1-3-4-8-27-35-30-31(37(27)20-23-10-12-26(38)21(2)18-23)24-11-9-22(19-25(24)34-32(30)33)7-5-16-41-17-6-15-36-28(39)13-14-29(36)40;1-2-3-10-25-34-28-29(36(25)19-21-8-4-9-24(37)30(21)40)22-12-11-20(18-23(22)33-31(28)32)7-5-16-41-17-6-15-35-26(38)13-14-27(35)39/h9-14,18-19H,3-8,15-17,20H2,1-2H3,(H2,33,34)(H2,40,41,42);9-14,18-19,38H,3-8,15-17,20H2,1-2H3,(H2,33,34);4,8-9,11-14,18,37,40H,2-3,5-7,10,15-17,19H2,1H3,(H2,32,33).

What are the key properties of 1-[3-[3-[4-amino-2-butyl-1-[(2,3-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]propoxy]propyl]pyrrole-2,5-dione;[4-[[4-amino-2-butyl-7-[3-[3-(2,5-dioxopyrrol-1-yl)propoxy]propyl]imidazo[4,5-c]quinolin-1-yl]methyl]-2-methylphenyl] dihydrogen phosphate;1-[3-[3-[4-amino-2-butyl-1-[(4-hydroxy-3-methylphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]propoxy]propyl]pyrrole-2,5-dione?

1-[3-[3-[4-amino-2-butyl-1-[(2,3-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]propoxy]propyl]pyrrole-2,5-dione;[4-[[4-amino-2-butyl-7-[3-[3-(2,5-dioxopyrrol-1-yl)propoxy]propyl]imidazo[4,5-c]quinolin-1-yl]methyl]-2-methylphenyl] dihydrogen phosphate;1-[3-[3-[4-amino-2-butyl-1-[(4-hydroxy-3-methylphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]propoxy]propyl]pyrrole-2,5-dione has a molecular weight of 1748.99 g/mol, XLogP of 13.67, 41 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-[4-amino-2-butyl-1-[(2,3-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]propoxy]propyl]pyrrole-2,5-dione;[4-[[4-amino-2-butyl-7-[3-[3-(2,5-dioxopyrrol-1-yl)propoxy]propyl]imidazo[4,5-c]quinolin-1-yl]methyl]-2-methylphenyl] dihydrogen phosphate;1-[3-[3-[4-amino-2-butyl-1-[(4-hydroxy-3-methylphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]propoxy]propyl]pyrrole-2,5-dione is sourced from PubChem (CID 160859741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).