2-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]-3-cyanobenzamide

C22H20N6O — CID 68819953

IUPAC2-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]-3-cyanobenzamide
SMILESN#Cc1cccc(C(N)=O)c1CCCCn1cnc2c(N)nc3ccccc3c21
InChIInChI=1S/C22H20N6O/c23-12-14-6-5-9-16(22(25)29)15(14)7-3-4-11-28-13-26-19-20(28)17-8-1-2-10-18(17)27-21(19)24/h1-2,5-6,8-10,13H,3-4,7,11H2,(H2,24,27)(H2,25,29)
InChIKeyJFLCDRRZFNRVJK-UHFFFAOYSA-N
MW384.44 g/mol
LogP3.16
Rot. Bonds6

About 2-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]-3-cyanobenzamide

2-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]-3-cyanobenzamide (PubChem CID 68819953) has the molecular formula C22H20N6O and a molecular weight of 384.44 g/mol. Its IUPAC name is 2-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]-3-cyanobenzamide.

Molecular Properties

Compound Name2-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]-3-cyanobenzamide
PubChem CID68819953
Molecular FormulaC22H20N6O
Molecular Weight384.44 g/mol
Exact Mass384.17
IUPAC Name2-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]-3-cyanobenzamide
SMILESN#Cc1cccc(C(N)=O)c1CCCCn1cnc2c(N)nc3ccccc3c21
InChIInChI=1S/C22H20N6O/c23-12-14-6-5-9-16(22(25)29)15(14)7-3-4-11-28-13-26-19-20(28)17-8-1-2-10-18(17)27-21(19)24/h1-2,5-6,8-10,13H,3-4,7,11H2,(H2,24,27)(H2,25,29)
InChIKeyJFLCDRRZFNRVJK-UHFFFAOYSA-N
XLogP3.16
TPSA123.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]-3-cyanobenzamide?
The IUPAC name of 2-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]-3-cyanobenzamide (CID 68819953) is 2-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]-3-cyanobenzamide.
What is the SMILES notation for 2-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]-3-cyanobenzamide?
The canonical SMILES for 2-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]-3-cyanobenzamide is N#Cc1cccc(C(N)=O)c1CCCCn1cnc2c(N)nc3ccccc3c21.
What is the InChIKey of 2-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]-3-cyanobenzamide?
The InChIKey is JFLCDRRZFNRVJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O/c23-12-14-6-5-9-16(22(25)29)15(14)7-3-4-11-28-13-26-19-20(28)17-8-1-2-10-18(17)27-21(19)24/h1-2,5-6,8-10,13H,3-4,7,11H2,(H2,24,27)(H2,25,29).
What are the key properties of 2-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]-3-cyanobenzamide?
2-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]-3-cyanobenzamide has a molecular weight of 384.44 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]-3-cyanobenzamide is sourced from PubChem (CID 68819953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).