7-[4-amino-2-(ethoxymethyl)-1-methylimidazo[4,5-c]quinolin-9-yl]oxyheptan-2-one;N-[3-[4-amino-2-(ethoxymethyl)-1-methylimidazo[4,5-c]quinolin-9-yl]oxypropyl]acetamide;9-(3-aminopropoxy)-2-(ethoxymethyl)-1-methylimidazo[4,5-c]quinolin-4-amine

C57H76N14O8 — CID 158469767

IUPAC7-[4-amino-2-(ethoxymethyl)-1-methylimidazo[4,5-c]quinolin-9-yl]oxyheptan-2-one;N-[3-[4-amino-2-(ethoxymethyl)-1-methylimidazo[4,5-c]quinolin-9-yl]oxypropyl]acetamide;9-(3-aminopropoxy)-2-(ethoxymethyl)-1-methylimidazo[4,5-c]quinolin-4-amine
SMILESCCOCc1nc2c(N)nc3cccc(OCCCCCC(C)=O)c3c2n1C.CCOCc1nc2c(N)nc3cccc(OCCCN)c3c2n1C.CCOCc1nc2c(N)nc3cccc(OCCCNC(C)=O)c3c2n1C
InChIInChI=1S/C21H28N4O3.C19H25N5O3.C17H23N5O2/c1-4-27-13-17-24-19-20(25(17)3)18-15(23-21(19)22)10-8-11-16(18)28-12-7-5-6-9-14(2)26;1-4-26-11-15-23-17-18(24(15)3)16-13(22-19(17)20)7-5-8-14(16)27-10-6-9-21-12(2)25;1-3-23-10-13-21-15-16(22(13)2)14-11(20-17(15)19)6-4-7-12(14)24-9-5-8-18/h8,10-11H,4-7,9,12-13H2,1-3H3,(H2,22,23);5,7-8H,4,6,9-11H2,1-3H3,(H2,20,22)(H,21,25);4,6-7H,3,5,8-10,18H2,1-2H3,(H2,19,20)
InChIKeyHGFBRPHUXMBJFL-UHFFFAOYSA-N
MW1085.32 g/mol
LogP7.88
Rot. Bonds25

About 7-[4-amino-2-(ethoxymethyl)-1-methylimidazo[4,5-c]quinolin-9-yl]oxyheptan-2-one;N-[3-[4-amino-2-(ethoxymethyl)-1-methylimidazo[4,5-c]quinolin-9-yl]oxypropyl]acetamide;9-(3-aminopropoxy)-2-(ethoxymethyl)-1-methylimidazo[4,5-c]quinolin-4-amine

7-[4-amino-2-(ethoxymethyl)-1-methylimidazo[4,5-c]quinolin-9-yl]oxyheptan-2-one;N-[3-[4-amino-2-(ethoxymethyl)-1-methylimidazo[4,5-c]quinolin-9-yl]oxypropyl]acetamide;9-(3-aminopropoxy)-2-(ethoxymethyl)-1-methylimidazo[4,5-c]quinolin-4-amine (PubChem CID 158469767) has the molecular formula C57H76N14O8 and a molecular weight of 1085.32 g/mol. Its IUPAC name is 7-[4-amino-2-(ethoxymethyl)-1-methylimidazo[4,5-c]quinolin-9-yl]oxyheptan-2-one;N-[3-[4-amino-2-(ethoxymethyl)-1-methylimidazo[4,5-c]quinolin-9-yl]oxypropyl]acetamide;9-(3-aminopropoxy)-2-(ethoxymethyl)-1-methylimidazo[4,5-c]quinolin-4-amine.

Molecular Properties

Compound Name7-[4-amino-2-(ethoxymethyl)-1-methylimidazo[4,5-c]quinolin-9-yl]oxyheptan-2-one;N-[3-[4-amino-2-(ethoxymethyl)-1-methylimidazo[4,5-c]quinolin-9-yl]oxypropyl]acetamide;9-(3-aminopropoxy)-2-(ethoxymethyl)-1-methylimidazo[4,5-c]quinolin-4-amine
PubChem CID158469767
Molecular FormulaC57H76N14O8
Molecular Weight1085.32 g/mol
Exact Mass1084.60
IUPAC Name7-[4-amino-2-(ethoxymethyl)-1-methylimidazo[4,5-c]quinolin-9-yl]oxyheptan-2-one;N-[3-[4-amino-2-(ethoxymethyl)-1-methylimidazo[4,5-c]quinolin-9-yl]oxypropyl]acetamide;9-(3-aminopropoxy)-2-(ethoxymethyl)-1-methylimidazo[4,5-c]quinolin-4-amine
SMILESCCOCc1nc2c(N)nc3cccc(OCCCCCC(C)=O)c3c2n1C.CCOCc1nc2c(N)nc3cccc(OCCCN)c3c2n1C.CCOCc1nc2c(N)nc3cccc(OCCCNC(C)=O)c3c2n1C
InChIInChI=1S/C21H28N4O3.C19H25N5O3.C17H23N5O2/c1-4-27-13-17-24-19-20(25(17)3)18-15(23-21(19)22)10-8-11-16(18)28-12-7-5-6-9-14(2)26;1-4-26-11-15-23-17-18(24(15)3)16-13(22-19(17)20)7-5-8-14(16)27-10-6-9-21-12(2)25;1-3-23-10-13-21-15-16(22(13)2)14-11(20-17(15)19)6-4-7-12(14)24-9-5-8-18/h8,10-11H,4-7,9,12-13H2,1-3H3,(H2,22,23);5,7-8H,4,6,9-11H2,1-3H3,(H2,20,22)(H,21,25);4,6-7H,3,5,8-10,18H2,1-2H3,(H2,19,20)
InChIKeyHGFBRPHUXMBJFL-UHFFFAOYSA-N
XLogP7.88
TPSA297.76 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds25
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001085.32
LogP ≤ 57.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 7-[4-amino-2-(ethoxymethyl)-1-methylimidazo[4,5-c]quinolin-9-yl]oxyheptan-2-one;N-[3-[4-amino-2-(ethoxymethyl)-1-methylimidazo[4,5-c]quinolin-9-yl]oxypropyl]acetamide;9-(3-aminopropoxy)-2-(ethoxymethyl)-1-methylimidazo[4,5-c]quinolin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[4-amino-2-(ethoxymethyl)-1-methylimidazo[4,5-c]quinolin-9-yl]oxyheptan-2-one;N-[3-[4-amino-2-(ethoxymethyl)-1-methylimidazo[4,5-c]quinolin-9-yl]oxypropyl]acetamide;9-(3-aminopropoxy)-2-(ethoxymethyl)-1-methylimidazo[4,5-c]quinolin-4-amine?
The IUPAC name of 7-[4-amino-2-(ethoxymethyl)-1-methylimidazo[4,5-c]quinolin-9-yl]oxyheptan-2-one;N-[3-[4-amino-2-(ethoxymethyl)-1-methylimidazo[4,5-c]quinolin-9-yl]oxypropyl]acetamide;9-(3-aminopropoxy)-2-(ethoxymethyl)-1-methylimidazo[4,5-c]quinolin-4-amine (CID 158469767) is 7-[4-amino-2-(ethoxymethyl)-1-methylimidazo[4,5-c]quinolin-9-yl]oxyheptan-2-one;N-[3-[4-amino-2-(ethoxymethyl)-1-methylimidazo[4,5-c]quinolin-9-yl]oxypropyl]acetamide;9-(3-aminopropoxy)-2-(ethoxymethyl)-1-methylimidazo[4,5-c]quinolin-4-amine.
What is the SMILES notation for 7-[4-amino-2-(ethoxymethyl)-1-methylimidazo[4,5-c]quinolin-9-yl]oxyheptan-2-one;N-[3-[4-amino-2-(ethoxymethyl)-1-methylimidazo[4,5-c]quinolin-9-yl]oxypropyl]acetamide;9-(3-aminopropoxy)-2-(ethoxymethyl)-1-methylimidazo[4,5-c]quinolin-4-amine?
The canonical SMILES for 7-[4-amino-2-(ethoxymethyl)-1-methylimidazo[4,5-c]quinolin-9-yl]oxyheptan-2-one;N-[3-[4-amino-2-(ethoxymethyl)-1-methylimidazo[4,5-c]quinolin-9-yl]oxypropyl]acetamide;9-(3-aminopropoxy)-2-(ethoxymethyl)-1-methylimidazo[4,5-c]quinolin-4-amine is CCOCc1nc2c(N)nc3cccc(OCCCCCC(C)=O)c3c2n1C.CCOCc1nc2c(N)nc3cccc(OCCCN)c3c2n1C.CCOCc1nc2c(N)nc3cccc(OCCCNC(C)=O)c3c2n1C.
What is the InChIKey of 7-[4-amino-2-(ethoxymethyl)-1-methylimidazo[4,5-c]quinolin-9-yl]oxyheptan-2-one;N-[3-[4-amino-2-(ethoxymethyl)-1-methylimidazo[4,5-c]quinolin-9-yl]oxypropyl]acetamide;9-(3-aminopropoxy)-2-(ethoxymethyl)-1-methylimidazo[4,5-c]quinolin-4-amine?
The InChIKey is HGFBRPHUXMBJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3.C19H25N5O3.C17H23N5O2/c1-4-27-13-17-24-19-20(25(17)3)18-15(23-21(19)22)10-8-11-16(18)28-12-7-5-6-9-14(2)26;1-4-26-11-15-23-17-18(24(15)3)16-13(22-19(17)20)7-5-8-14(16)27-10-6-9-21-12(2)25;1-3-23-10-13-21-15-16(22(13)2)14-11(20-17(15)19)6-4-7-12(14)24-9-5-8-18/h8,10-11H,4-7,9,12-13H2,1-3H3,(H2,22,23);5,7-8H,4,6,9-11H2,1-3H3,(H2,20,22)(H,21,25);4,6-7H,3,5,8-10,18H2,1-2H3,(H2,19,20).
What are the key properties of 7-[4-amino-2-(ethoxymethyl)-1-methylimidazo[4,5-c]quinolin-9-yl]oxyheptan-2-one;N-[3-[4-amino-2-(ethoxymethyl)-1-methylimidazo[4,5-c]quinolin-9-yl]oxypropyl]acetamide;9-(3-aminopropoxy)-2-(ethoxymethyl)-1-methylimidazo[4,5-c]quinolin-4-amine?
7-[4-amino-2-(ethoxymethyl)-1-methylimidazo[4,5-c]quinolin-9-yl]oxyheptan-2-one;N-[3-[4-amino-2-(ethoxymethyl)-1-methylimidazo[4,5-c]quinolin-9-yl]oxypropyl]acetamide;9-(3-aminopropoxy)-2-(ethoxymethyl)-1-methylimidazo[4,5-c]quinolin-4-amine has a molecular weight of 1085.32 g/mol, XLogP of 7.88, 25 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-amino-2-(ethoxymethyl)-1-methylimidazo[4,5-c]quinolin-9-yl]oxyheptan-2-one;N-[3-[4-amino-2-(ethoxymethyl)-1-methylimidazo[4,5-c]quinolin-9-yl]oxypropyl]acetamide;9-(3-aminopropoxy)-2-(ethoxymethyl)-1-methylimidazo[4,5-c]quinolin-4-amine is sourced from PubChem (CID 158469767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).