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

C24H27ClN5O6P — CID 158215561

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

[3-[[4-amino-2-butyl-8-[[(2-chloroacetyl)amino]methyl]imidazo[4,5-c]quinolin-1-yl]methyl]-4-hydroxyphenyl] dihydrogen phosphate (PubChem CID 158215561) has the molecular formula C24H27ClN5O6P and a molecular weight of 547.94 g/mol. Its IUPAC name is [3-[[4-amino-2-butyl-8-[[(2-chloroacetyl)amino]methyl]imidazo[4,5-c]quinolin-1-yl]methyl]-4-hydroxyphenyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [3-[[4-amino-2-butyl-8-[[(2-chloroacetyl)amino]methyl]imidazo[4,5-c]quinolin-1-yl]methyl]-4-hydroxyphenyl] dihydrogen phosphate
• PubChem CID: 158215561
• Molecular Formula: C24H27ClN5O6P
• Molecular Weight: 547.94 g/mol
• Exact Mass: 547.14
• IUPAC Name: [3-[[4-amino-2-butyl-8-[[(2-chloroacetyl)amino]methyl]imidazo[4,5-c]quinolin-1-yl]methyl]-4-hydroxyphenyl] dihydrogen phosphate
• SMILES: CCCCc1nc2c(N)nc3ccc(CNC(=O)CCl)cc3c2n1Cc1cc(OP(=O)(O)O)ccc1O
• InChI: InChI=1S/C24H27ClN5O6P/c1-2-3-4-20-29-22-23(30(20)13-15-10-16(6-8-19(15)31)36-37(33,34)35)17-9-14(12-27-21(32)11-25)5-7-18(17)28-24(22)26/h5-10,31H,2-4,11-13H2,1H3,(H2,26,28)(H,27,32)(H2,33,34,35)
• InChIKey: PZYWNXFVTCEPAV-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 172.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.94
LogP ≤ 5	3.59
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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [3-[[4-amino-2-butyl-8-[[(2-chloroacetyl)amino]methyl]imidazo[4,5-c]quinolin-1-yl]methyl]-4-hydroxyphenyl] dihydrogen phosphate (CID 158215561) is [3-[[4-amino-2-butyl-8-[[(2-chloroacetyl)amino]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-[[(2-chloroacetyl)amino]methyl]imidazo[4,5-c]quinolin-1-yl]methyl]-4-hydroxyphenyl] dihydrogen phosphate?

The canonical SMILES for [3-[[4-amino-2-butyl-8-[[(2-chloroacetyl)amino]methyl]imidazo[4,5-c]quinolin-1-yl]methyl]-4-hydroxyphenyl] dihydrogen phosphate is CCCCc1nc2c(N)nc3ccc(CNC(=O)CCl)cc3c2n1Cc1cc(OP(=O)(O)O)ccc1O.

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

The InChIKey is PZYWNXFVTCEPAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN5O6P/c1-2-3-4-20-29-22-23(30(20)13-15-10-16(6-8-19(15)31)36-37(33,34)35)17-9-14(12-27-21(32)11-25)5-7-18(17)28-24(22)26/h5-10,31H,2-4,11-13H2,1H3,(H2,26,28)(H,27,32)(H2,33,34,35).

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

[3-[[4-amino-2-butyl-8-[[(2-chloroacetyl)amino]methyl]imidazo[4,5-c]quinolin-1-yl]methyl]-4-hydroxyphenyl] dihydrogen phosphate has a molecular weight of 547.94 g/mol, XLogP of 3.59, 10 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-[[(2-chloroacetyl)amino]methyl]imidazo[4,5-c]quinolin-1-yl]methyl]-4-hydroxyphenyl] dihydrogen phosphate is sourced from PubChem (CID 158215561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).