N-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-N-(1,1-dioxothiophen-3-yl)acetamide

C23H27N5O4S — CID 175017580

IUPACN-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-N-(1,1-dioxothiophen-3-yl)acetamide
SMILESCOCCc1nc2c(N)nc3ccccc3c2n1CCCCN(C(C)=O)C1=CS(=O)(=O)C=C1
InChIInChI=1S/C23H27N5O4S/c1-16(29)27(17-10-14-33(30,31)15-17)11-5-6-12-28-20(9-13-32-2)26-21-22(28)18-7-3-4-8-19(18)25-23(21)24/h3-4,7-8,10,14-15H,5-6,9,11-13H2,1-2H3,(H2,24,25)
InChIKeyUQIBZGDUTHPTQD-UHFFFAOYSA-N
MW469.57 g/mol
LogP2.77
Rot. Bonds9

About N-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-N-(1,1-dioxothiophen-3-yl)acetamide

N-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-N-(1,1-dioxothiophen-3-yl)acetamide (PubChem CID 175017580) has the molecular formula C23H27N5O4S and a molecular weight of 469.57 g/mol. Its IUPAC name is N-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-N-(1,1-dioxothiophen-3-yl)acetamide.

Molecular Properties

Compound NameN-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-N-(1,1-dioxothiophen-3-yl)acetamide
PubChem CID175017580
Molecular FormulaC23H27N5O4S
Molecular Weight469.57 g/mol
Exact Mass469.18
IUPAC NameN-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-N-(1,1-dioxothiophen-3-yl)acetamide
SMILESCOCCc1nc2c(N)nc3ccccc3c2n1CCCCN(C(C)=O)C1=CS(=O)(=O)C=C1
InChIInChI=1S/C23H27N5O4S/c1-16(29)27(17-10-14-33(30,31)15-17)11-5-6-12-28-20(9-13-32-2)26-21-22(28)18-7-3-4-8-19(18)25-23(21)24/h3-4,7-8,10,14-15H,5-6,9,11-13H2,1-2H3,(H2,24,25)
InChIKeyUQIBZGDUTHPTQD-UHFFFAOYSA-N
XLogP2.77
TPSA120.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.57
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]quinoline-2-carboxamide
CID 68818570
1-[4-(4-amino-2-propylimidazo[4,5-c]quinolin-1-yl)butyl]-1-methoxyurea
CID 58869094
N-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-N-[2-(dimethylamino)ethyl]-2-nitrobenzenesulfonamide
CID 67222529
2-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]quinoline-8-sulfonamide
CID 68800168
1-[4-[methoxy(methylsulfanyl)amino]butyl]-2-propylimidazo[4,5-c]quinolin-4-amine
CID 143056437
1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-3-(2-chlorophenyl)urea;molecular hydrogen
CID 159994347
[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propylamino]methyl]phenyl] acetate
CID 67227981
N-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-4-chlorobenzenesulfinamide
CID 142033161
1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-6-methylcyclohexa-2,4-diene-1-carboxamide
CID 150842471
N-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 20714058
1-[4-[(2,6-dichlorophenyl)sulfanylamino]butyl]-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-4-amine
CID 142033055
2-[3-[[3-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl-[2-[ethyl(methyl)amino]acetyl]amino]methyl]phenoxy]acetic acid
CID 67227404

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-N-(1,1-dioxothiophen-3-yl)acetamide?
The IUPAC name of N-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-N-(1,1-dioxothiophen-3-yl)acetamide (CID 175017580) is N-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-N-(1,1-dioxothiophen-3-yl)acetamide.
What is the SMILES notation for N-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-N-(1,1-dioxothiophen-3-yl)acetamide?
The canonical SMILES for N-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-N-(1,1-dioxothiophen-3-yl)acetamide is COCCc1nc2c(N)nc3ccccc3c2n1CCCCN(C(C)=O)C1=CS(=O)(=O)C=C1.
What is the InChIKey of N-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-N-(1,1-dioxothiophen-3-yl)acetamide?
The InChIKey is UQIBZGDUTHPTQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O4S/c1-16(29)27(17-10-14-33(30,31)15-17)11-5-6-12-28-20(9-13-32-2)26-21-22(28)18-7-3-4-8-19(18)25-23(21)24/h3-4,7-8,10,14-15H,5-6,9,11-13H2,1-2H3,(H2,24,25).
What are the key properties of N-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-N-(1,1-dioxothiophen-3-yl)acetamide?
N-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-N-(1,1-dioxothiophen-3-yl)acetamide has a molecular weight of 469.57 g/mol, XLogP of 2.77, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-N-(1,1-dioxothiophen-3-yl)acetamide is sourced from PubChem (CID 175017580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).