(2S)-2-amino-N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]-4-methylpentanamide

C23H33N5O3 — CID 135228158

IUPAC(2S)-2-amino-N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]-4-methylpentanamide
SMILESCCOCc1nc2c(NC(=O)[C@@H](N)CC(C)C)nc3ccccc3c2n1CC(C)(C)O
InChIInChI=1S/C23H33N5O3/c1-6-31-12-18-26-19-20(28(18)13-23(4,5)30)15-9-7-8-10-17(15)25-21(19)27-22(29)16(24)11-14(2)3/h7-10,14,16,30H,6,11-13,24H2,1-5H3,(H,25,27,29)/t16-/m0/s1
InChIKeyDSCQNTOTFSSNDP-INIZCTEOSA-N
MW427.55 g/mol
LogP3.20
Rot. Bonds9

About (2S)-2-amino-N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]-4-methylpentanamide

(2S)-2-amino-N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]-4-methylpentanamide (PubChem CID 135228158) has the molecular formula C23H33N5O3 and a molecular weight of 427.55 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]-4-methylpentanamide
PubChem CID135228158
Molecular FormulaC23H33N5O3
Molecular Weight427.55 g/mol
Exact Mass427.26
IUPAC Name(2S)-2-amino-N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]-4-methylpentanamide
SMILESCCOCc1nc2c(NC(=O)[C@@H](N)CC(C)C)nc3ccccc3c2n1CC(C)(C)O
InChIInChI=1S/C23H33N5O3/c1-6-31-12-18-26-19-20(28(18)13-23(4,5)30)15-9-7-8-10-17(15)25-21(19)27-22(29)16(24)11-14(2)3/h7-10,14,16,30H,6,11-13,24H2,1-5H3,(H,25,27,29)/t16-/m0/s1
InChIKeyDSCQNTOTFSSNDP-INIZCTEOSA-N
XLogP3.20
TPSA115.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-amino-N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]-3-methylbutanamide;tert-butyl N-[(2S)-1-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;molecular hydrogen
CID 160870070
(2R)-6-(2-ethoxyethoxy)-N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]-2-fluoro-5-oxohexanamide
CID 159773854
3,3-dimethylbutan-1-ol;ethane;N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]propanamide;3-methylbutanamide
CID 163291857
(2R)-3-[[2-(2-ethoxyethoxy)acetyl]amino]-N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]-2-fluoropropanamide;2-(2-ethoxyethoxy)-N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]acetamide
CID 161156719
N-[3-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-3-oxopropyl]-2-(2-hydroxy-2-methylpropoxy)-2-methylpropanamide
CID 135228147
1-[2-(ethoxymethyl)-4-(2-methylpropyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol
CID 163528617
1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol chloride
CID 76902470
tert-butyl N-[(5S)-5-acetamido-6-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-6-oxohexyl]carbamate
CID 155097483
tert-butyl (2S)-2-[[1-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 171621361
methyl 2-[2-[[2-ethyl-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethoxy]acetate
CID 90876754
(2S)-N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]-2-[[2-[2-[3-[2-[2-[[(2S)-1-[[2-(ethoxymethyl)-1-propylimidazo[4,5-c]quinolin-4-yl]amino]-3-methylbutan-2-yl]amino]-2-oxoethoxy]ethoxy]-2,2-bis[2-[2-[[(2S)-1-[[2-(ethoxymethyl)-1-propylimidazo[4,5-c]quinolin-4-yl]amino]-3-methylbutan-2-yl]amino]-2-oxoethoxy]ethoxymethyl]propoxy]ethoxy]acetyl]amino]-3-methylbutanamide
CID 158312187
1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol;3,6-dimethyl-1,4-dioxane-2,5-dione;1,4-dioxane-2,5-dione;N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]acetamide
CID 159245643

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]-4-methylpentanamide?
The IUPAC name of (2S)-2-amino-N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]-4-methylpentanamide (CID 135228158) is (2S)-2-amino-N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-amino-N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]-4-methylpentanamide?
The canonical SMILES for (2S)-2-amino-N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]-4-methylpentanamide is CCOCc1nc2c(NC(=O)[C@@H](N)CC(C)C)nc3ccccc3c2n1CC(C)(C)O.
What is the InChIKey of (2S)-2-amino-N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]-4-methylpentanamide?
The InChIKey is DSCQNTOTFSSNDP-INIZCTEOSA-N. The full InChI is InChI=1S/C23H33N5O3/c1-6-31-12-18-26-19-20(28(18)13-23(4,5)30)15-9-7-8-10-17(15)25-21(19)27-22(29)16(24)11-14(2)3/h7-10,14,16,30H,6,11-13,24H2,1-5H3,(H,25,27,29)/t16-/m0/s1.
What are the key properties of (2S)-2-amino-N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]-4-methylpentanamide?
(2S)-2-amino-N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]-4-methylpentanamide has a molecular weight of 427.55 g/mol, XLogP of 3.20, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]-4-methylpentanamide is sourced from PubChem (CID 135228158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).