[3-[[4-amino-2-butyl-8-[(prop-2-ynoylamino)methyl]imidazo[4,5-c]quinolin-1-yl]methyl]-4-hydroxyphenyl] dihydrogen phosphate

C25H26N5O6P — CID 158236441

About [3-[[4-amino-2-butyl-8-[(prop-2-ynoylamino)methyl]imidazo[4,5-c]quinolin-1-yl]methyl]-4-hydroxyphenyl] dihydrogen phosphate

[3-[[4-amino-2-butyl-8-[(prop-2-ynoylamino)methyl]imidazo[4,5-c]quinolin-1-yl]methyl]-4-hydroxyphenyl] dihydrogen phosphate (PubChem CID 158236441) has the molecular formula C25H26N5O6P and a molecular weight of 523.49 g/mol. Its IUPAC name is [3-[[4-amino-2-butyl-8-[(prop-2-ynoylamino)methyl]imidazo[4,5-c]quinolin-1-yl]methyl]-4-hydroxyphenyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [3-[[4-amino-2-butyl-8-[(prop-2-ynoylamino)methyl]imidazo[4,5-c]quinolin-1-yl]methyl]-4-hydroxyphenyl] dihydrogen phosphate
• PubChem CID: 158236441
• Molecular Formula: C25H26N5O6P
• Molecular Weight: 523.49 g/mol
• Exact Mass: 523.16
• IUPAC Name: [3-[[4-amino-2-butyl-8-[(prop-2-ynoylamino)methyl]imidazo[4,5-c]quinolin-1-yl]methyl]-4-hydroxyphenyl] dihydrogen phosphate
• SMILES: C#CC(=O)NCc1ccc2nc(N)c3nc(CCCC)n(Cc4cc(OP(=O)(O)O)ccc4O)c3c2c1
• InChI: InChI=1S/C25H26N5O6P/c1-3-5-6-21-29-23-24(30(21)14-16-12-17(8-10-20(16)31)36-37(33,34)35)18-11-15(13-27-22(32)4-2)7-9-19(18)28-25(23)26/h2,7-12,31H,3,5-6,13-14H2,1H3,(H2,26,28)(H,27,32)(H2,33,34,35)
• InChIKey: BFMQICDKTZCENB-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 172.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.49
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[4-amino-2-butyl-8-[(prop-2-ynoylamino)methyl]imidazo[4,5-c]quinolin-1-yl]methyl]-4-hydroxyphenyl] dihydrogen phosphate?

The IUPAC name of [3-[[4-amino-2-butyl-8-[(prop-2-ynoylamino)methyl]imidazo[4,5-c]quinolin-1-yl]methyl]-4-hydroxyphenyl] dihydrogen phosphate (CID 158236441) is [3-[[4-amino-2-butyl-8-[(prop-2-ynoylamino)methyl]imidazo[4,5-c]quinolin-1-yl]methyl]-4-hydroxyphenyl] dihydrogen phosphate.

What is the SMILES notation for [3-[[4-amino-2-butyl-8-[(prop-2-ynoylamino)methyl]imidazo[4,5-c]quinolin-1-yl]methyl]-4-hydroxyphenyl] dihydrogen phosphate?

The canonical SMILES for [3-[[4-amino-2-butyl-8-[(prop-2-ynoylamino)methyl]imidazo[4,5-c]quinolin-1-yl]methyl]-4-hydroxyphenyl] dihydrogen phosphate is C#CC(=O)NCc1ccc2nc(N)c3nc(CCCC)n(Cc4cc(OP(=O)(O)O)ccc4O)c3c2c1.

What is the InChIKey of [3-[[4-amino-2-butyl-8-[(prop-2-ynoylamino)methyl]imidazo[4,5-c]quinolin-1-yl]methyl]-4-hydroxyphenyl] dihydrogen phosphate?

The InChIKey is BFMQICDKTZCENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N5O6P/c1-3-5-6-21-29-23-24(30(21)14-16-12-17(8-10-20(16)31)36-37(33,34)35)18-11-15(13-27-22(32)4-2)7-9-19(18)28-25(23)26/h2,7-12,31H,3,5-6,13-14H2,1H3,(H2,26,28)(H,27,32)(H2,33,34,35).

What are the key properties of [3-[[4-amino-2-butyl-8-[(prop-2-ynoylamino)methyl]imidazo[4,5-c]quinolin-1-yl]methyl]-4-hydroxyphenyl] dihydrogen phosphate?

[3-[[4-amino-2-butyl-8-[(prop-2-ynoylamino)methyl]imidazo[4,5-c]quinolin-1-yl]methyl]-4-hydroxyphenyl] dihydrogen phosphate has a molecular weight of 523.49 g/mol, XLogP of 2.98, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[4-amino-2-butyl-8-[(prop-2-ynoylamino)methyl]imidazo[4,5-c]quinolin-1-yl]methyl]-4-hydroxyphenyl] dihydrogen phosphate is sourced from PubChem (CID 158236441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).