1-[4-amino-2-(methoxymethyl)-7-(4-methylsulfonylbutyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol

C21H30N4O4S — CID 146731928

IUPAC1-[4-amino-2-(methoxymethyl)-7-(4-methylsulfonylbutyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol
SMILESCOCc1nc2c(N)nc3cc(CCCCS(C)(=O)=O)ccc3c2n1CC(C)(C)O
InChIInChI=1S/C21H30N4O4S/c1-21(2,26)13-25-17(12-29-3)24-18-19(25)15-9-8-14(11-16(15)23-20(18)22)7-5-6-10-30(4,27)28/h8-9,11,26H,5-7,10,12-13H2,1-4H3,(H2,22,23)
InChIKeyRIDPWEPYJLQVEW-UHFFFAOYSA-N
MW434.56 g/mol
LogP2.45
Rot. Bonds9

About 1-[4-amino-2-(methoxymethyl)-7-(4-methylsulfonylbutyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol

1-[4-amino-2-(methoxymethyl)-7-(4-methylsulfonylbutyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol (PubChem CID 146731928) has the molecular formula C21H30N4O4S and a molecular weight of 434.56 g/mol. Its IUPAC name is 1-[4-amino-2-(methoxymethyl)-7-(4-methylsulfonylbutyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[4-amino-2-(methoxymethyl)-7-(4-methylsulfonylbutyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol
PubChem CID146731928
Molecular FormulaC21H30N4O4S
Molecular Weight434.56 g/mol
Exact Mass434.20
IUPAC Name1-[4-amino-2-(methoxymethyl)-7-(4-methylsulfonylbutyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol
SMILESCOCc1nc2c(N)nc3cc(CCCCS(C)(=O)=O)ccc3c2n1CC(C)(C)O
InChIInChI=1S/C21H30N4O4S/c1-21(2,26)13-25-17(12-29-3)24-18-19(25)15-9-8-14(11-16(15)23-20(18)22)7-5-6-10-30(4,27)28/h8-9,11,26H,5-7,10,12-13H2,1-4H3,(H2,22,23)
InChIKeyRIDPWEPYJLQVEW-UHFFFAOYSA-N
XLogP2.45
TPSA120.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[4-amino-7-[[4-(aminomethyl)phenyl]methyl]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol
CID 175941260
[4-amino-7-bromo-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methyl N-ethylcarbamate
CID 176885321
3-[[4-amino-2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-7-yl]methyl]phenol
CID 175941363
N-[2-[4-amino-1-(2-hydroxy-2-methylpropyl)-2-(methoxymethyl)imidazo[4,5-c]quinolin-8-yl]ethyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 11997183
1-[4-amino-7-[[3-(aminomethyl)phenyl]methyl]-2-(2,2,2-trifluoroethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol
CID 175941252
tert-butyl N-[[4-amino-7-bromo-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate
CID 176656377
1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol chloride
CID 76902470
1-[4-amino-2-(trifluoromethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol
CID 149195534
3-[4-amino-2-ethyl-1-(2-hydroxy-2-methylbutyl)imidazo[4,5-c]quinolin-7-yl]-N,N-dimethylpropanamide
CID 143283911
1-[4-amino-2-(ethylsulfinylmethyl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol
CID 148598404
1-[[4-amino-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]methoxy]-3-methylurea
CID 11164204
1-[4-amino-2-(ethoxymethyl)-7-[(3-piperidin-4-ylphenyl)methyl]imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol
CID 175941305

Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-2-(methoxymethyl)-7-(4-methylsulfonylbutyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol?
The IUPAC name of 1-[4-amino-2-(methoxymethyl)-7-(4-methylsulfonylbutyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol (CID 146731928) is 1-[4-amino-2-(methoxymethyl)-7-(4-methylsulfonylbutyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[4-amino-2-(methoxymethyl)-7-(4-methylsulfonylbutyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[4-amino-2-(methoxymethyl)-7-(4-methylsulfonylbutyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol is COCc1nc2c(N)nc3cc(CCCCS(C)(=O)=O)ccc3c2n1CC(C)(C)O.
What is the InChIKey of 1-[4-amino-2-(methoxymethyl)-7-(4-methylsulfonylbutyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol?
The InChIKey is RIDPWEPYJLQVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O4S/c1-21(2,26)13-25-17(12-29-3)24-18-19(25)15-9-8-14(11-16(15)23-20(18)22)7-5-6-10-30(4,27)28/h8-9,11,26H,5-7,10,12-13H2,1-4H3,(H2,22,23).
What are the key properties of 1-[4-amino-2-(methoxymethyl)-7-(4-methylsulfonylbutyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol?
1-[4-amino-2-(methoxymethyl)-7-(4-methylsulfonylbutyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol has a molecular weight of 434.56 g/mol, XLogP of 2.45, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-2-(methoxymethyl)-7-(4-methylsulfonylbutyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 146731928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).