2-butyl-1-[4-(3-heptadecyl-1,2,4-oxadiazol-5-yl)butoxy]imidazo[4,5-c]quinolin-4-amine

C37H58N6O2 — CID 154666615

IUPAC2-butyl-1-[4-(3-heptadecyl-1,2,4-oxadiazol-5-yl)butoxy]imidazo[4,5-c]quinolin-4-amine
SMILESCCCCCCCCCCCCCCCCCc1noc(CCCCOn2c(CCCC)nc3c(N)nc4ccccc4c32)n1
InChIInChI=1S/C37H58N6O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-26-32-40-34(45-42-32)28-22-23-29-44-43-33(27-6-4-2)41-35-36(43)30-24-20-21-25-31(30)39-37(35)38/h20-21,24-25H,3-19,22-23,26-29H2,1-2H3,(H2,38,39)
InChIKeyMZJLUGAGPCZXTG-UHFFFAOYSA-N
MW618.91 g/mol
LogP9.76
Rot. Bonds25

About 2-butyl-1-[4-(3-heptadecyl-1,2,4-oxadiazol-5-yl)butoxy]imidazo[4,5-c]quinolin-4-amine

2-butyl-1-[4-(3-heptadecyl-1,2,4-oxadiazol-5-yl)butoxy]imidazo[4,5-c]quinolin-4-amine (PubChem CID 154666615) has the molecular formula C37H58N6O2 and a molecular weight of 618.91 g/mol. Its IUPAC name is 2-butyl-1-[4-(3-heptadecyl-1,2,4-oxadiazol-5-yl)butoxy]imidazo[4,5-c]quinolin-4-amine.

Molecular Properties

Compound Name2-butyl-1-[4-(3-heptadecyl-1,2,4-oxadiazol-5-yl)butoxy]imidazo[4,5-c]quinolin-4-amine
PubChem CID154666615
Molecular FormulaC37H58N6O2
Molecular Weight618.91 g/mol
Exact Mass618.46
IUPAC Name2-butyl-1-[4-(3-heptadecyl-1,2,4-oxadiazol-5-yl)butoxy]imidazo[4,5-c]quinolin-4-amine
SMILESCCCCCCCCCCCCCCCCCc1noc(CCCCOn2c(CCCC)nc3c(N)nc4ccccc4c32)n1
InChIInChI=1S/C37H58N6O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-26-32-40-34(45-42-32)28-22-23-29-44-43-33(27-6-4-2)41-35-36(43)30-24-20-21-25-31(30)39-37(35)38/h20-21,24-25H,3-19,22-23,26-29H2,1-2H3,(H2,38,39)
InChIKeyMZJLUGAGPCZXTG-UHFFFAOYSA-N
XLogP9.76
TPSA104.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.91
LogP ≤ 59.76
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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Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-[4-(3-heptadecyl-1,2,4-oxadiazol-5-yl)butoxy]imidazo[4,5-c]quinolin-4-amine?
The IUPAC name of 2-butyl-1-[4-(3-heptadecyl-1,2,4-oxadiazol-5-yl)butoxy]imidazo[4,5-c]quinolin-4-amine (CID 154666615) is 2-butyl-1-[4-(3-heptadecyl-1,2,4-oxadiazol-5-yl)butoxy]imidazo[4,5-c]quinolin-4-amine.
What is the SMILES notation for 2-butyl-1-[4-(3-heptadecyl-1,2,4-oxadiazol-5-yl)butoxy]imidazo[4,5-c]quinolin-4-amine?
The canonical SMILES for 2-butyl-1-[4-(3-heptadecyl-1,2,4-oxadiazol-5-yl)butoxy]imidazo[4,5-c]quinolin-4-amine is CCCCCCCCCCCCCCCCCc1noc(CCCCOn2c(CCCC)nc3c(N)nc4ccccc4c32)n1.
What is the InChIKey of 2-butyl-1-[4-(3-heptadecyl-1,2,4-oxadiazol-5-yl)butoxy]imidazo[4,5-c]quinolin-4-amine?
The InChIKey is MZJLUGAGPCZXTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H58N6O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-26-32-40-34(45-42-32)28-22-23-29-44-43-33(27-6-4-2)41-35-36(43)30-24-20-21-25-31(30)39-37(35)38/h20-21,24-25H,3-19,22-23,26-29H2,1-2H3,(H2,38,39).
What are the key properties of 2-butyl-1-[4-(3-heptadecyl-1,2,4-oxadiazol-5-yl)butoxy]imidazo[4,5-c]quinolin-4-amine?
2-butyl-1-[4-(3-heptadecyl-1,2,4-oxadiazol-5-yl)butoxy]imidazo[4,5-c]quinolin-4-amine has a molecular weight of 618.91 g/mol, XLogP of 9.76, 25 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-[4-(3-heptadecyl-1,2,4-oxadiazol-5-yl)butoxy]imidazo[4,5-c]quinolin-4-amine is sourced from PubChem (CID 154666615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).