methyl 4-amino-2-butyl-1-(3-methylsulfanylpropyl)imidazo[4,5-c]quinoline-7-carboxylate

C20H26N4O2S — CID 130289845

IUPACmethyl 4-amino-2-butyl-1-(3-methylsulfanylpropyl)imidazo[4,5-c]quinoline-7-carboxylate
SMILESCCCCc1nc2c(N)nc3cc(C(=O)OC)ccc3c2n1CCCSC
InChIInChI=1S/C20H26N4O2S/c1-4-5-7-16-23-17-18(24(16)10-6-11-27-3)14-9-8-13(20(25)26-2)12-15(14)22-19(17)21/h8-9,12H,4-7,10-11H2,1-3H3,(H2,21,22)
InChIKeyDVHAEOYHPQYKBH-UHFFFAOYSA-N
MW386.52 g/mol
LogP4.05
Rot. Bonds8

About methyl 4-amino-2-butyl-1-(3-methylsulfanylpropyl)imidazo[4,5-c]quinoline-7-carboxylate

methyl 4-amino-2-butyl-1-(3-methylsulfanylpropyl)imidazo[4,5-c]quinoline-7-carboxylate (PubChem CID 130289845) has the molecular formula C20H26N4O2S and a molecular weight of 386.52 g/mol. Its IUPAC name is methyl 4-amino-2-butyl-1-(3-methylsulfanylpropyl)imidazo[4,5-c]quinoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-2-butyl-1-(3-methylsulfanylpropyl)imidazo[4,5-c]quinoline-7-carboxylate
PubChem CID130289845
Molecular FormulaC20H26N4O2S
Molecular Weight386.52 g/mol
Exact Mass386.18
IUPAC Namemethyl 4-amino-2-butyl-1-(3-methylsulfanylpropyl)imidazo[4,5-c]quinoline-7-carboxylate
SMILESCCCCc1nc2c(N)nc3cc(C(=O)OC)ccc3c2n1CCCSC
InChIInChI=1S/C20H26N4O2S/c1-4-5-7-16-23-17-18(24(16)10-6-11-27-3)14-9-8-13(20(25)26-2)12-15(14)22-19(17)21/h8-9,12H,4-7,10-11H2,1-3H3,(H2,21,22)
InChIKeyDVHAEOYHPQYKBH-UHFFFAOYSA-N
XLogP4.05
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 methyl 4-amino-2-butyl-1-(3-methylsulfanylpropyl)imidazo[4,5-c]quinoline-7-carboxylate?
The IUPAC name of methyl 4-amino-2-butyl-1-(3-methylsulfanylpropyl)imidazo[4,5-c]quinoline-7-carboxylate (CID 130289845) is methyl 4-amino-2-butyl-1-(3-methylsulfanylpropyl)imidazo[4,5-c]quinoline-7-carboxylate.
What is the SMILES notation for methyl 4-amino-2-butyl-1-(3-methylsulfanylpropyl)imidazo[4,5-c]quinoline-7-carboxylate?
The canonical SMILES for methyl 4-amino-2-butyl-1-(3-methylsulfanylpropyl)imidazo[4,5-c]quinoline-7-carboxylate is CCCCc1nc2c(N)nc3cc(C(=O)OC)ccc3c2n1CCCSC.
What is the InChIKey of methyl 4-amino-2-butyl-1-(3-methylsulfanylpropyl)imidazo[4,5-c]quinoline-7-carboxylate?
The InChIKey is DVHAEOYHPQYKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2S/c1-4-5-7-16-23-17-18(24(16)10-6-11-27-3)14-9-8-13(20(25)26-2)12-15(14)22-19(17)21/h8-9,12H,4-7,10-11H2,1-3H3,(H2,21,22).
What are the key properties of methyl 4-amino-2-butyl-1-(3-methylsulfanylpropyl)imidazo[4,5-c]quinoline-7-carboxylate?
methyl 4-amino-2-butyl-1-(3-methylsulfanylpropyl)imidazo[4,5-c]quinoline-7-carboxylate has a molecular weight of 386.52 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-2-butyl-1-(3-methylsulfanylpropyl)imidazo[4,5-c]quinoline-7-carboxylate is sourced from PubChem (CID 130289845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).