4-[2-(4-amino-2-butyl-7-methoxycarbonylimidazo[4,5-c]quinolin-1-yl)ethyl]benzoic acid

C25H26N4O4 — CID 130289629

IUPAC4-[2-(4-amino-2-butyl-7-methoxycarbonylimidazo[4,5-c]quinolin-1-yl)ethyl]benzoic acid
SMILESCCCCc1nc2c(N)nc3cc(C(=O)OC)ccc3c2n1CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C25H26N4O4/c1-3-4-5-20-28-21-22(29(20)13-12-15-6-8-16(9-7-15)24(30)31)18-11-10-17(25(32)33-2)14-19(18)27-23(21)26/h6-11,14H,3-5,12-13H2,1-2H3,(H2,26,27)(H,30,31)
InChIKeyCKOWRBZBKHPIGU-UHFFFAOYSA-N
MW446.51 g/mol
LogP4.24
Rot. Bonds8

About 4-[2-(4-amino-2-butyl-7-methoxycarbonylimidazo[4,5-c]quinolin-1-yl)ethyl]benzoic acid

4-[2-(4-amino-2-butyl-7-methoxycarbonylimidazo[4,5-c]quinolin-1-yl)ethyl]benzoic acid (PubChem CID 130289629) has the molecular formula C25H26N4O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is 4-[2-(4-amino-2-butyl-7-methoxycarbonylimidazo[4,5-c]quinolin-1-yl)ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(4-amino-2-butyl-7-methoxycarbonylimidazo[4,5-c]quinolin-1-yl)ethyl]benzoic acid
PubChem CID130289629
Molecular FormulaC25H26N4O4
Molecular Weight446.51 g/mol
Exact Mass446.20
IUPAC Name4-[2-(4-amino-2-butyl-7-methoxycarbonylimidazo[4,5-c]quinolin-1-yl)ethyl]benzoic acid
SMILESCCCCc1nc2c(N)nc3cc(C(=O)OC)ccc3c2n1CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C25H26N4O4/c1-3-4-5-20-28-21-22(29(20)13-12-15-6-8-16(9-7-15)24(30)31)18-11-10-17(25(32)33-2)14-19(18)27-23(21)26/h6-11,14H,3-5,12-13H2,1-2H3,(H2,26,27)(H,30,31)
InChIKeyCKOWRBZBKHPIGU-UHFFFAOYSA-N
XLogP4.24
TPSA120.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-amino-2-butyl-7-methoxycarbonylimidazo[4,5-c]quinolin-1-yl)ethyl]benzoic acid?
The IUPAC name of 4-[2-(4-amino-2-butyl-7-methoxycarbonylimidazo[4,5-c]quinolin-1-yl)ethyl]benzoic acid (CID 130289629) is 4-[2-(4-amino-2-butyl-7-methoxycarbonylimidazo[4,5-c]quinolin-1-yl)ethyl]benzoic acid.
What is the SMILES notation for 4-[2-(4-amino-2-butyl-7-methoxycarbonylimidazo[4,5-c]quinolin-1-yl)ethyl]benzoic acid?
The canonical SMILES for 4-[2-(4-amino-2-butyl-7-methoxycarbonylimidazo[4,5-c]quinolin-1-yl)ethyl]benzoic acid is CCCCc1nc2c(N)nc3cc(C(=O)OC)ccc3c2n1CCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-(4-amino-2-butyl-7-methoxycarbonylimidazo[4,5-c]quinolin-1-yl)ethyl]benzoic acid?
The InChIKey is CKOWRBZBKHPIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4/c1-3-4-5-20-28-21-22(29(20)13-12-15-6-8-16(9-7-15)24(30)31)18-11-10-17(25(32)33-2)14-19(18)27-23(21)26/h6-11,14H,3-5,12-13H2,1-2H3,(H2,26,27)(H,30,31).
What are the key properties of 4-[2-(4-amino-2-butyl-7-methoxycarbonylimidazo[4,5-c]quinolin-1-yl)ethyl]benzoic acid?
4-[2-(4-amino-2-butyl-7-methoxycarbonylimidazo[4,5-c]quinolin-1-yl)ethyl]benzoic acid has a molecular weight of 446.51 g/mol, XLogP of 4.24, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-amino-2-butyl-7-methoxycarbonylimidazo[4,5-c]quinolin-1-yl)ethyl]benzoic acid is sourced from PubChem (CID 130289629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).