[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2,2-dimethylpropyl] 2-sulfanylethyl carbonate

C22H30N4O3S — CID 176816821

IUPAC[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2,2-dimethylpropyl] 2-sulfanylethyl carbonate
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)COC(=O)OCCS
InChIInChI=1S/C22H30N4O3S/c1-4-5-10-17-25-18-19(15-8-6-7-9-16(15)24-20(18)23)26(17)13-22(2,3)14-29-21(27)28-11-12-30/h6-9,30H,4-5,10-14H2,1-3H3,(H2,23,24)
InChIKeyVFGNLLWGMUUCOV-UHFFFAOYSA-N
MW430.57 g/mol
LogP4.62
Rot. Bonds9

About [3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2,2-dimethylpropyl] 2-sulfanylethyl carbonate

[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2,2-dimethylpropyl] 2-sulfanylethyl carbonate (PubChem CID 176816821) has the molecular formula C22H30N4O3S and a molecular weight of 430.57 g/mol. Its IUPAC name is [3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2,2-dimethylpropyl] 2-sulfanylethyl carbonate.

Molecular Properties

Compound Name[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2,2-dimethylpropyl] 2-sulfanylethyl carbonate
PubChem CID176816821
Molecular FormulaC22H30N4O3S
Molecular Weight430.57 g/mol
Exact Mass430.20
IUPAC Name[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2,2-dimethylpropyl] 2-sulfanylethyl carbonate
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)COC(=O)OCCS
InChIInChI=1S/C22H30N4O3S/c1-4-5-10-17-25-18-19(15-8-6-7-9-16(15)24-20(18)23)26(17)13-22(2,3)14-29-21(27)28-11-12-30/h6-9,30H,4-5,10-14H2,1-3H3,(H2,23,24)
InChIKeyVFGNLLWGMUUCOV-UHFFFAOYSA-N
XLogP4.62
TPSA92.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2,2-dimethylpropyl] formate
CID 169015832
3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2,2-dimethylpropane-1-thiol
CID 166933556
2-butyl-1-(2,2-dimethylpentyl)imidazo[4,5-c]quinolin-4-amine
CID 170078321
tert-butyl N-[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2,2-dimethylpropyl]carbamate
CID 166933579
benzyl 5-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-4,4-dimethylpentanoate
CID 170078489
N-[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2,2-dimethylpropyl]benzamide
CID 10410390
N-[2-[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2,2-dimethylpropoxy]ethyl]formamide
CID 167498100
2-butyl-1-hexylimidazo[4,5-c]quinolin-4-amine
CID 157447950
7-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-1-aminooxyheptan-2-one
CID 165105323
2-butyl-1-[(4-ethylphenyl)methyl]imidazo[4,5-c]quinolin-4-amine
CID 134510359
2-butyl-1-(4-tert-butylsulfanylbutyl)imidazo[4,5-c]quinolin-4-amine
CID 10287302
4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl carbamate;2,2-dimethylpentane
CID 144759222

Frequently Asked Questions

What is the IUPAC name of [3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2,2-dimethylpropyl] 2-sulfanylethyl carbonate?
The IUPAC name of [3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2,2-dimethylpropyl] 2-sulfanylethyl carbonate (CID 176816821) is [3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2,2-dimethylpropyl] 2-sulfanylethyl carbonate.
What is the SMILES notation for [3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2,2-dimethylpropyl] 2-sulfanylethyl carbonate?
The canonical SMILES for [3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2,2-dimethylpropyl] 2-sulfanylethyl carbonate is CCCCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)COC(=O)OCCS.
What is the InChIKey of [3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2,2-dimethylpropyl] 2-sulfanylethyl carbonate?
The InChIKey is VFGNLLWGMUUCOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3S/c1-4-5-10-17-25-18-19(15-8-6-7-9-16(15)24-20(18)23)26(17)13-22(2,3)14-29-21(27)28-11-12-30/h6-9,30H,4-5,10-14H2,1-3H3,(H2,23,24).
What are the key properties of [3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2,2-dimethylpropyl] 2-sulfanylethyl carbonate?
[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2,2-dimethylpropyl] 2-sulfanylethyl carbonate has a molecular weight of 430.57 g/mol, XLogP of 4.62, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2,2-dimethylpropyl] 2-sulfanylethyl carbonate is sourced from PubChem (CID 176816821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).