methyl 10-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butylamino]-10-oxodecanoate

C25H35N5O3 — CID 23381326

IUPACmethyl 10-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butylamino]-10-oxodecanoate
SMILESCOC(=O)CCCCCCCCC(=O)NCCCCn1cnc2c(N)nc3ccccc3c21
InChIInChI=1S/C25H35N5O3/c1-33-22(32)15-7-5-3-2-4-6-14-21(31)27-16-10-11-17-30-18-28-23-24(30)19-12-8-9-13-20(19)29-25(23)26/h8-9,12-13,18H,2-7,10-11,14-17H2,1H3,(H2,26,29)(H,27,31)
InChIKeyGDENZDBPZIHSEH-UHFFFAOYSA-N
MW453.59 g/mol
LogP4.36
Rot. Bonds14

About methyl 10-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butylamino]-10-oxodecanoate

methyl 10-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butylamino]-10-oxodecanoate (PubChem CID 23381326) has the molecular formula C25H35N5O3 and a molecular weight of 453.59 g/mol. Its IUPAC name is methyl 10-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butylamino]-10-oxodecanoate.

Molecular Properties

Compound Namemethyl 10-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butylamino]-10-oxodecanoate
PubChem CID23381326
Molecular FormulaC25H35N5O3
Molecular Weight453.59 g/mol
Exact Mass453.27
IUPAC Namemethyl 10-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butylamino]-10-oxodecanoate
SMILESCOC(=O)CCCCCCCCC(=O)NCCCCn1cnc2c(N)nc3ccccc3c21
InChIInChI=1S/C25H35N5O3/c1-33-22(32)15-7-5-3-2-4-6-14-21(31)27-16-10-11-17-30-18-28-23-24(30)19-12-8-9-13-20(19)29-25(23)26/h8-9,12-13,18H,2-7,10-11,14-17H2,1H3,(H2,26,29)(H,27,31)
InChIKeyGDENZDBPZIHSEH-UHFFFAOYSA-N
XLogP4.36
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 10-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butylamino]-10-oxodecanoate?
The IUPAC name of methyl 10-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butylamino]-10-oxodecanoate (CID 23381326) is methyl 10-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butylamino]-10-oxodecanoate.
What is the SMILES notation for methyl 10-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butylamino]-10-oxodecanoate?
The canonical SMILES for methyl 10-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butylamino]-10-oxodecanoate is COC(=O)CCCCCCCCC(=O)NCCCCn1cnc2c(N)nc3ccccc3c21.
What is the InChIKey of methyl 10-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butylamino]-10-oxodecanoate?
The InChIKey is GDENZDBPZIHSEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O3/c1-33-22(32)15-7-5-3-2-4-6-14-21(31)27-16-10-11-17-30-18-28-23-24(30)19-12-8-9-13-20(19)29-25(23)26/h8-9,12-13,18H,2-7,10-11,14-17H2,1H3,(H2,26,29)(H,27,31).
What are the key properties of methyl 10-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butylamino]-10-oxodecanoate?
methyl 10-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butylamino]-10-oxodecanoate has a molecular weight of 453.59 g/mol, XLogP of 4.36, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 10-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butylamino]-10-oxodecanoate is sourced from PubChem (CID 23381326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).