2-butyl-5-methyl-1-(4-methylsulfonylbutyl)-5aH-imidazo[4,5-c]quinolin-4-amine

C20H30N4O2S — CID 163894520

IUPAC2-butyl-5-methyl-1-(4-methylsulfonylbutyl)-5aH-imidazo[4,5-c]quinolin-4-amine
SMILESCCCCc1nc2c(n1CCCCS(C)(=O)=O)=C1C=CC=CC1N(C)C=2N
InChIInChI=1S/C20H30N4O2S/c1-4-5-12-17-22-18-19(24(17)13-8-9-14-27(3,25)26)15-10-6-7-11-16(15)23(2)20(18)21/h6-7,10-11,16H,4-5,8-9,12-14,21H2,1-3H3
InChIKeyQELOHXKNWDCDEU-UHFFFAOYSA-N
MW390.55 g/mol
LogP0.67
Rot. Bonds8

About 2-butyl-5-methyl-1-(4-methylsulfonylbutyl)-5aH-imidazo[4,5-c]quinolin-4-amine

2-butyl-5-methyl-1-(4-methylsulfonylbutyl)-5aH-imidazo[4,5-c]quinolin-4-amine (PubChem CID 163894520) has the molecular formula C20H30N4O2S and a molecular weight of 390.55 g/mol. Its IUPAC name is 2-butyl-5-methyl-1-(4-methylsulfonylbutyl)-5aH-imidazo[4,5-c]quinolin-4-amine.

Molecular Properties

Compound Name2-butyl-5-methyl-1-(4-methylsulfonylbutyl)-5aH-imidazo[4,5-c]quinolin-4-amine
PubChem CID163894520
Molecular FormulaC20H30N4O2S
Molecular Weight390.55 g/mol
Exact Mass390.21
IUPAC Name2-butyl-5-methyl-1-(4-methylsulfonylbutyl)-5aH-imidazo[4,5-c]quinolin-4-amine
SMILESCCCCc1nc2c(n1CCCCS(C)(=O)=O)=C1C=CC=CC1N(C)C=2N
InChIInChI=1S/C20H30N4O2S/c1-4-5-12-17-22-18-19(24(17)13-8-9-14-27(3,25)26)15-10-6-7-11-16(15)23(2)20(18)21/h6-7,10-11,16H,4-5,8-9,12-14,21H2,1-3H3
InChIKeyQELOHXKNWDCDEU-UHFFFAOYSA-N
XLogP0.67
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.55
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-butyl-5-methyl-1-(4-methylsulfonylbutyl)-5aH-imidazo[4,5-c]quinolin-4-amine?
The IUPAC name of 2-butyl-5-methyl-1-(4-methylsulfonylbutyl)-5aH-imidazo[4,5-c]quinolin-4-amine (CID 163894520) is 2-butyl-5-methyl-1-(4-methylsulfonylbutyl)-5aH-imidazo[4,5-c]quinolin-4-amine.
What is the SMILES notation for 2-butyl-5-methyl-1-(4-methylsulfonylbutyl)-5aH-imidazo[4,5-c]quinolin-4-amine?
The canonical SMILES for 2-butyl-5-methyl-1-(4-methylsulfonylbutyl)-5aH-imidazo[4,5-c]quinolin-4-amine is CCCCc1nc2c(n1CCCCS(C)(=O)=O)=C1C=CC=CC1N(C)C=2N.
What is the InChIKey of 2-butyl-5-methyl-1-(4-methylsulfonylbutyl)-5aH-imidazo[4,5-c]quinolin-4-amine?
The InChIKey is QELOHXKNWDCDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O2S/c1-4-5-12-17-22-18-19(24(17)13-8-9-14-27(3,25)26)15-10-6-7-11-16(15)23(2)20(18)21/h6-7,10-11,16H,4-5,8-9,12-14,21H2,1-3H3.
What are the key properties of 2-butyl-5-methyl-1-(4-methylsulfonylbutyl)-5aH-imidazo[4,5-c]quinolin-4-amine?
2-butyl-5-methyl-1-(4-methylsulfonylbutyl)-5aH-imidazo[4,5-c]quinolin-4-amine has a molecular weight of 390.55 g/mol, XLogP of 0.67, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-methyl-1-(4-methylsulfonylbutyl)-5aH-imidazo[4,5-c]quinolin-4-amine is sourced from PubChem (CID 163894520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).