1-[(2R)-1-(4-butoxyphenyl)hexan-2-yl]imidazo[4,5-c]quinolin-4-amine;hydrochloride

C26H33ClN4O — CID 162715622

IUPAC1-[(2R)-1-(4-butoxyphenyl)hexan-2-yl]imidazo[4,5-c]quinolin-4-amine;hydrochloride
SMILESCCCCOc1ccc(C[C@@H](CCCC)n2cnc3c(N)nc4ccccc4c32)cc1.Cl
InChIInChI=1S/C26H32N4O.ClH/c1-3-5-9-20(17-19-12-14-21(15-13-19)31-16-6-4-2)30-18-28-24-25(30)22-10-7-8-11-23(22)29-26(24)27;/h7-8,10-15,18,20H,3-6,9,16-17H2,1-2H3,(H2,27,29);1H/t20-;/m1./s1
InChIKeyWIXWFWVKAXSOTR-VEIFNGETSA-N
MW453.03 g/mol
LogP6.74
Rot. Bonds10

About 1-[(2R)-1-(4-butoxyphenyl)hexan-2-yl]imidazo[4,5-c]quinolin-4-amine;hydrochloride

1-[(2R)-1-(4-butoxyphenyl)hexan-2-yl]imidazo[4,5-c]quinolin-4-amine;hydrochloride (PubChem CID 162715622) has the molecular formula C26H33ClN4O and a molecular weight of 453.03 g/mol. Its IUPAC name is 1-[(2R)-1-(4-butoxyphenyl)hexan-2-yl]imidazo[4,5-c]quinolin-4-amine;hydrochloride.

Molecular Properties

Compound Name1-[(2R)-1-(4-butoxyphenyl)hexan-2-yl]imidazo[4,5-c]quinolin-4-amine;hydrochloride
PubChem CID162715622
Molecular FormulaC26H33ClN4O
Molecular Weight453.03 g/mol
Exact Mass452.23
IUPAC Name1-[(2R)-1-(4-butoxyphenyl)hexan-2-yl]imidazo[4,5-c]quinolin-4-amine;hydrochloride
SMILESCCCCOc1ccc(C[C@@H](CCCC)n2cnc3c(N)nc4ccccc4c32)cc1.Cl
InChIInChI=1S/C26H32N4O.ClH/c1-3-5-9-20(17-19-12-14-21(15-13-19)31-16-6-4-2)30-18-28-24-25(30)22-10-7-8-11-23(22)29-26(24)27;/h7-8,10-15,18,20H,3-6,9,16-17H2,1-2H3,(H2,27,29);1H/t20-;/m1./s1
InChIKeyWIXWFWVKAXSOTR-VEIFNGETSA-N
XLogP6.74
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.03
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-1-(4-butoxyphenyl)hexan-2-yl]imidazo[4,5-c]quinolin-4-amine;hydrochloride?
The IUPAC name of 1-[(2R)-1-(4-butoxyphenyl)hexan-2-yl]imidazo[4,5-c]quinolin-4-amine;hydrochloride (CID 162715622) is 1-[(2R)-1-(4-butoxyphenyl)hexan-2-yl]imidazo[4,5-c]quinolin-4-amine;hydrochloride.
What is the SMILES notation for 1-[(2R)-1-(4-butoxyphenyl)hexan-2-yl]imidazo[4,5-c]quinolin-4-amine;hydrochloride?
The canonical SMILES for 1-[(2R)-1-(4-butoxyphenyl)hexan-2-yl]imidazo[4,5-c]quinolin-4-amine;hydrochloride is CCCCOc1ccc(C[C@@H](CCCC)n2cnc3c(N)nc4ccccc4c32)cc1.Cl.
What is the InChIKey of 1-[(2R)-1-(4-butoxyphenyl)hexan-2-yl]imidazo[4,5-c]quinolin-4-amine;hydrochloride?
The InChIKey is WIXWFWVKAXSOTR-VEIFNGETSA-N. The full InChI is InChI=1S/C26H32N4O.ClH/c1-3-5-9-20(17-19-12-14-21(15-13-19)31-16-6-4-2)30-18-28-24-25(30)22-10-7-8-11-23(22)29-26(24)27;/h7-8,10-15,18,20H,3-6,9,16-17H2,1-2H3,(H2,27,29);1H/t20-;/m1./s1.
What are the key properties of 1-[(2R)-1-(4-butoxyphenyl)hexan-2-yl]imidazo[4,5-c]quinolin-4-amine;hydrochloride?
1-[(2R)-1-(4-butoxyphenyl)hexan-2-yl]imidazo[4,5-c]quinolin-4-amine;hydrochloride has a molecular weight of 453.03 g/mol, XLogP of 6.74, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-1-(4-butoxyphenyl)hexan-2-yl]imidazo[4,5-c]quinolin-4-amine;hydrochloride is sourced from PubChem (CID 162715622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).