[2-[[4-amino-2-butyl-7-[(prop-2-enoylamino)methyl]imidazo[4,5-c]quinolin-1-yl]methyl]-6-hydroxyphenyl] dihydrogen phosphate

C25H28N5O6P — CID 158211188

About [2-[[4-amino-2-butyl-7-[(prop-2-enoylamino)methyl]imidazo[4,5-c]quinolin-1-yl]methyl]-6-hydroxyphenyl] dihydrogen phosphate

[2-[[4-amino-2-butyl-7-[(prop-2-enoylamino)methyl]imidazo[4,5-c]quinolin-1-yl]methyl]-6-hydroxyphenyl] dihydrogen phosphate (PubChem CID 158211188) has the molecular formula C25H28N5O6P and a molecular weight of 525.50 g/mol. Its IUPAC name is [2-[[4-amino-2-butyl-7-[(prop-2-enoylamino)methyl]imidazo[4,5-c]quinolin-1-yl]methyl]-6-hydroxyphenyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [2-[[4-amino-2-butyl-7-[(prop-2-enoylamino)methyl]imidazo[4,5-c]quinolin-1-yl]methyl]-6-hydroxyphenyl] dihydrogen phosphate
• PubChem CID: 158211188
• Molecular Formula: C25H28N5O6P
• Molecular Weight: 525.50 g/mol
• Exact Mass: 525.18
• IUPAC Name: [2-[[4-amino-2-butyl-7-[(prop-2-enoylamino)methyl]imidazo[4,5-c]quinolin-1-yl]methyl]-6-hydroxyphenyl] dihydrogen phosphate
• SMILES: C=CC(=O)NCc1ccc2c(c1)nc(N)c1nc(CCCC)n(Cc3cccc(O)c3OP(=O)(O)O)c12
• InChI: InChI=1S/C25H28N5O6P/c1-3-5-9-20-29-22-23(30(20)14-16-7-6-8-19(31)24(16)36-37(33,34)35)17-11-10-15(13-27-21(32)4-2)12-18(17)28-25(22)26/h4,6-8,10-12,31H,2-3,5,9,13-14H2,1H3,(H2,26,28)(H,27,32)(H2,33,34,35)
• InChIKey: KSBNEOUMTCNODV-UHFFFAOYSA-N
• XLogP: 3.54
• 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	525.50
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[4-amino-2-butyl-7-[(prop-2-enoylamino)methyl]imidazo[4,5-c]quinolin-1-yl]methyl]-6-hydroxyphenyl] dihydrogen phosphate?

The IUPAC name of [2-[[4-amino-2-butyl-7-[(prop-2-enoylamino)methyl]imidazo[4,5-c]quinolin-1-yl]methyl]-6-hydroxyphenyl] dihydrogen phosphate (CID 158211188) is [2-[[4-amino-2-butyl-7-[(prop-2-enoylamino)methyl]imidazo[4,5-c]quinolin-1-yl]methyl]-6-hydroxyphenyl] dihydrogen phosphate.

What is the SMILES notation for [2-[[4-amino-2-butyl-7-[(prop-2-enoylamino)methyl]imidazo[4,5-c]quinolin-1-yl]methyl]-6-hydroxyphenyl] dihydrogen phosphate?

The canonical SMILES for [2-[[4-amino-2-butyl-7-[(prop-2-enoylamino)methyl]imidazo[4,5-c]quinolin-1-yl]methyl]-6-hydroxyphenyl] dihydrogen phosphate is C=CC(=O)NCc1ccc2c(c1)nc(N)c1nc(CCCC)n(Cc3cccc(O)c3OP(=O)(O)O)c12.

What is the InChIKey of [2-[[4-amino-2-butyl-7-[(prop-2-enoylamino)methyl]imidazo[4,5-c]quinolin-1-yl]methyl]-6-hydroxyphenyl] dihydrogen phosphate?

The InChIKey is KSBNEOUMTCNODV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N5O6P/c1-3-5-9-20-29-22-23(30(20)14-16-7-6-8-19(31)24(16)36-37(33,34)35)17-11-10-15(13-27-21(32)4-2)12-18(17)28-25(22)26/h4,6-8,10-12,31H,2-3,5,9,13-14H2,1H3,(H2,26,28)(H,27,32)(H2,33,34,35).

What are the key properties of [2-[[4-amino-2-butyl-7-[(prop-2-enoylamino)methyl]imidazo[4,5-c]quinolin-1-yl]methyl]-6-hydroxyphenyl] dihydrogen phosphate?

[2-[[4-amino-2-butyl-7-[(prop-2-enoylamino)methyl]imidazo[4,5-c]quinolin-1-yl]methyl]-6-hydroxyphenyl] dihydrogen phosphate has a molecular weight of 525.50 g/mol, XLogP of 3.54, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[4-amino-2-butyl-7-[(prop-2-enoylamino)methyl]imidazo[4,5-c]quinolin-1-yl]methyl]-6-hydroxyphenyl] dihydrogen phosphate is sourced from PubChem (CID 158211188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).