N-[2-[2-[4-amino-2-butyl-1-[(2,3-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-8-yl]ethoxy]ethyl]prop-2-ynamide;6-[2-[4-amino-2-butyl-1-[(4-hydroxy-3-methylphenyl)methyl]imidazo[4,5-c]quinolin-8-yl]ethoxy]hex-1-yn-3-one;[4-[[4-amino-2-butyl-8-[2-[2-(prop-2-ynoylamino)ethoxy]ethyl]imidazo[4,5-c]quinolin-1-yl]methyl]-2-methylphenyl] dihydrogen phosphate

C87H99N14O13P — CID 161261162

About N-[2-[2-[4-amino-2-butyl-1-[(2,3-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-8-yl]ethoxy]ethyl]prop-2-ynamide;6-[2-[4-amino-2-butyl-1-[(4-hydroxy-3-methylphenyl)methyl]imidazo[4,5-c]quinolin-8-yl]ethoxy]hex-1-yn-3-one;[4-[[4-amino-2-butyl-8-[2-[2-(prop-2-ynoylamino)ethoxy]ethyl]imidazo[4,5-c]quinolin-1-yl]methyl]-2-methylphenyl] dihydrogen phosphate

N-[2-[2-[4-amino-2-butyl-1-[(2,3-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-8-yl]ethoxy]ethyl]prop-2-ynamide;6-[2-[4-amino-2-butyl-1-[(4-hydroxy-3-methylphenyl)methyl]imidazo[4,5-c]quinolin-8-yl]ethoxy]hex-1-yn-3-one;[4-[[4-amino-2-butyl-8-[2-[2-(prop-2-ynoylamino)ethoxy]ethyl]imidazo[4,5-c]quinolin-1-yl]methyl]-2-methylphenyl] dihydrogen phosphate (PubChem CID 161261162) has the molecular formula C87H99N14O13P and a molecular weight of 1579.81 g/mol. Its IUPAC name is N-[2-[2-[4-amino-2-butyl-1-[(2,3-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-8-yl]ethoxy]ethyl]prop-2-ynamide;6-[2-[4-amino-2-butyl-1-[(4-hydroxy-3-methylphenyl)methyl]imidazo[4,5-c]quinolin-8-yl]ethoxy]hex-1-yn-3-one;[4-[[4-amino-2-butyl-8-[2-[2-(prop-2-ynoylamino)ethoxy]ethyl]imidazo[4,5-c]quinolin-1-yl]methyl]-2-methylphenyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: N-[2-[2-[4-amino-2-butyl-1-[(2,3-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-8-yl]ethoxy]ethyl]prop-2-ynamide;6-[2-[4-amino-2-butyl-1-[(4-hydroxy-3-methylphenyl)methyl]imidazo[4,5-c]quinolin-8-yl]ethoxy]hex-1-yn-3-one;[4-[[4-amino-2-butyl-8-[2-[2-(prop-2-ynoylamino)ethoxy]ethyl]imidazo[4,5-c]quinolin-1-yl]methyl]-2-methylphenyl] dihydrogen phosphate
• PubChem CID: 161261162
• Molecular Formula: C87H99N14O13P
• Molecular Weight: 1579.81 g/mol
• Exact Mass: 1578.73
• IUPAC Name: N-[2-[2-[4-amino-2-butyl-1-[(2,3-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-8-yl]ethoxy]ethyl]prop-2-ynamide;6-[2-[4-amino-2-butyl-1-[(4-hydroxy-3-methylphenyl)methyl]imidazo[4,5-c]quinolin-8-yl]ethoxy]hex-1-yn-3-one;[4-[[4-amino-2-butyl-8-[2-[2-(prop-2-ynoylamino)ethoxy]ethyl]imidazo[4,5-c]quinolin-1-yl]methyl]-2-methylphenyl] dihydrogen phosphate
• SMILES: C#CC(=O)CCCOCCc1ccc2nc(N)c3nc(CCCC)n(Cc4ccc(O)c(C)c4)c3c2c1.C#CC(=O)NCCOCCc1ccc2nc(N)c3nc(CCCC)n(Cc4ccc(OP(=O)(O)O)c(C)c4)c3c2c1.C#CC(=O)NCCOCCc1ccc2nc(N)c3nc(CCCC)n(Cc4cccc(O)c4O)c3c2c1
• InChI: InChI=1S/C30H34N4O3.C29H34N5O6P.C28H31N5O4/c1-4-6-9-27-33-28-29(34(27)19-22-11-13-26(36)20(3)17-22)24-18-21(10-12-25(24)32-30(28)31)14-16-37-15-7-8-23(35)5-2;1-4-6-7-25-33-27-28(34(25)18-21-9-11-24(19(3)16-21)40-41(36,37)38)22-17-20(8-10-23(22)32-29(27)30)12-14-39-15-13-31-26(35)5-2;1-3-5-9-23-32-25-26(33(23)17-19-7-6-8-22(34)27(19)36)20-16-18(10-11-21(20)31-28(25)29)12-14-37-15-13-30-24(35)4-2/h2,10-13,17-18,36H,4,6-9,14-16,19H2,1,3H3,(H2,31,32);2,8-11,16-17H,4,6-7,12-15,18H2,1,3H3,(H2,30,32)(H,31,35)(H2,36,37,38);2,6-8,10-11,16,34,36H,3,5,9,12-15,17H2,1H3,(H2,29,31)(H,30,35)
• InChIKey: VCOIWXOKMVBWHA-UHFFFAOYSA-N
• XLogP: 12.04
• TPSA: 400.60 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 23
• Rotatable Bonds: 36
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1579.81
LogP ≤ 5	12.04
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	23

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': 'Michael_acceptor_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[4-amino-2-butyl-1-[(2,3-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-8-yl]ethoxy]ethyl]prop-2-ynamide;6-[2-[4-amino-2-butyl-1-[(4-hydroxy-3-methylphenyl)methyl]imidazo[4,5-c]quinolin-8-yl]ethoxy]hex-1-yn-3-one;[4-[[4-amino-2-butyl-8-[2-[2-(prop-2-ynoylamino)ethoxy]ethyl]imidazo[4,5-c]quinolin-1-yl]methyl]-2-methylphenyl] dihydrogen phosphate?

The IUPAC name of N-[2-[2-[4-amino-2-butyl-1-[(2,3-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-8-yl]ethoxy]ethyl]prop-2-ynamide;6-[2-[4-amino-2-butyl-1-[(4-hydroxy-3-methylphenyl)methyl]imidazo[4,5-c]quinolin-8-yl]ethoxy]hex-1-yn-3-one;[4-[[4-amino-2-butyl-8-[2-[2-(prop-2-ynoylamino)ethoxy]ethyl]imidazo[4,5-c]quinolin-1-yl]methyl]-2-methylphenyl] dihydrogen phosphate (CID 161261162) is N-[2-[2-[4-amino-2-butyl-1-[(2,3-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-8-yl]ethoxy]ethyl]prop-2-ynamide;6-[2-[4-amino-2-butyl-1-[(4-hydroxy-3-methylphenyl)methyl]imidazo[4,5-c]quinolin-8-yl]ethoxy]hex-1-yn-3-one;[4-[[4-amino-2-butyl-8-[2-[2-(prop-2-ynoylamino)ethoxy]ethyl]imidazo[4,5-c]quinolin-1-yl]methyl]-2-methylphenyl] dihydrogen phosphate.

What is the SMILES notation for N-[2-[2-[4-amino-2-butyl-1-[(2,3-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-8-yl]ethoxy]ethyl]prop-2-ynamide;6-[2-[4-amino-2-butyl-1-[(4-hydroxy-3-methylphenyl)methyl]imidazo[4,5-c]quinolin-8-yl]ethoxy]hex-1-yn-3-one;[4-[[4-amino-2-butyl-8-[2-[2-(prop-2-ynoylamino)ethoxy]ethyl]imidazo[4,5-c]quinolin-1-yl]methyl]-2-methylphenyl] dihydrogen phosphate?

The canonical SMILES for N-[2-[2-[4-amino-2-butyl-1-[(2,3-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-8-yl]ethoxy]ethyl]prop-2-ynamide;6-[2-[4-amino-2-butyl-1-[(4-hydroxy-3-methylphenyl)methyl]imidazo[4,5-c]quinolin-8-yl]ethoxy]hex-1-yn-3-one;[4-[[4-amino-2-butyl-8-[2-[2-(prop-2-ynoylamino)ethoxy]ethyl]imidazo[4,5-c]quinolin-1-yl]methyl]-2-methylphenyl] dihydrogen phosphate is C#CC(=O)CCCOCCc1ccc2nc(N)c3nc(CCCC)n(Cc4ccc(O)c(C)c4)c3c2c1.C#CC(=O)NCCOCCc1ccc2nc(N)c3nc(CCCC)n(Cc4ccc(OP(=O)(O)O)c(C)c4)c3c2c1.C#CC(=O)NCCOCCc1ccc2nc(N)c3nc(CCCC)n(Cc4cccc(O)c4O)c3c2c1.

What is the InChIKey of N-[2-[2-[4-amino-2-butyl-1-[(2,3-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-8-yl]ethoxy]ethyl]prop-2-ynamide;6-[2-[4-amino-2-butyl-1-[(4-hydroxy-3-methylphenyl)methyl]imidazo[4,5-c]quinolin-8-yl]ethoxy]hex-1-yn-3-one;[4-[[4-amino-2-butyl-8-[2-[2-(prop-2-ynoylamino)ethoxy]ethyl]imidazo[4,5-c]quinolin-1-yl]methyl]-2-methylphenyl] dihydrogen phosphate?

The InChIKey is VCOIWXOKMVBWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O3.C29H34N5O6P.C28H31N5O4/c1-4-6-9-27-33-28-29(34(27)19-22-11-13-26(36)20(3)17-22)24-18-21(10-12-25(24)32-30(28)31)14-16-37-15-7-8-23(35)5-2;1-4-6-7-25-33-27-28(34(25)18-21-9-11-24(19(3)16-21)40-41(36,37)38)22-17-20(8-10-23(22)32-29(27)30)12-14-39-15-13-31-26(35)5-2;1-3-5-9-23-32-25-26(33(23)17-19-7-6-8-22(34)27(19)36)20-16-18(10-11-21(20)31-28(25)29)12-14-37-15-13-30-24(35)4-2/h2,10-13,17-18,36H,4,6-9,14-16,19H2,1,3H3,(H2,31,32);2,8-11,16-17H,4,6-7,12-15,18H2,1,3H3,(H2,30,32)(H,31,35)(H2,36,37,38);2,6-8,10-11,16,34,36H,3,5,9,12-15,17H2,1H3,(H2,29,31)(H,30,35).

What are the key properties of N-[2-[2-[4-amino-2-butyl-1-[(2,3-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-8-yl]ethoxy]ethyl]prop-2-ynamide;6-[2-[4-amino-2-butyl-1-[(4-hydroxy-3-methylphenyl)methyl]imidazo[4,5-c]quinolin-8-yl]ethoxy]hex-1-yn-3-one;[4-[[4-amino-2-butyl-8-[2-[2-(prop-2-ynoylamino)ethoxy]ethyl]imidazo[4,5-c]quinolin-1-yl]methyl]-2-methylphenyl] dihydrogen phosphate?

N-[2-[2-[4-amino-2-butyl-1-[(2,3-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-8-yl]ethoxy]ethyl]prop-2-ynamide;6-[2-[4-amino-2-butyl-1-[(4-hydroxy-3-methylphenyl)methyl]imidazo[4,5-c]quinolin-8-yl]ethoxy]hex-1-yn-3-one;[4-[[4-amino-2-butyl-8-[2-[2-(prop-2-ynoylamino)ethoxy]ethyl]imidazo[4,5-c]quinolin-1-yl]methyl]-2-methylphenyl] dihydrogen phosphate has a molecular weight of 1579.81 g/mol, XLogP of 12.04, 36 rotatable bonds, 10 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[4-amino-2-butyl-1-[(2,3-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-8-yl]ethoxy]ethyl]prop-2-ynamide;6-[2-[4-amino-2-butyl-1-[(4-hydroxy-3-methylphenyl)methyl]imidazo[4,5-c]quinolin-8-yl]ethoxy]hex-1-yn-3-one;[4-[[4-amino-2-butyl-8-[2-[2-(prop-2-ynoylamino)ethoxy]ethyl]imidazo[4,5-c]quinolin-1-yl]methyl]-2-methylphenyl] dihydrogen phosphate is sourced from PubChem (CID 161261162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).