4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]-N-octylbenzamide

C30H39N5O — CID 170854671

IUPAC4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]-N-octylbenzamide
SMILESCCCCCCCCNC(=O)c1ccc(Cn2c(CCCC)nc3c(N)nc4ccccc4c32)cc1
InChIInChI=1S/C30H39N5O/c1-3-5-7-8-9-12-20-32-30(36)23-18-16-22(17-19-23)21-35-26(15-6-4-2)34-27-28(35)24-13-10-11-14-25(24)33-29(27)31/h10-11,13-14,16-19H,3-9,12,15,20-21H2,1-2H3,(H2,31,33)(H,32,36)
InChIKeyVHJVTQGWOOLYBV-UHFFFAOYSA-N
MW485.68 g/mol
LogP6.65
Rot. Bonds13

About 4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]-N-octylbenzamide

4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]-N-octylbenzamide (PubChem CID 170854671) has the molecular formula C30H39N5O and a molecular weight of 485.68 g/mol. Its IUPAC name is 4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]-N-octylbenzamide.

Molecular Properties

Compound Name4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]-N-octylbenzamide
PubChem CID170854671
Molecular FormulaC30H39N5O
Molecular Weight485.68 g/mol
Exact Mass485.32
IUPAC Name4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]-N-octylbenzamide
SMILESCCCCCCCCNC(=O)c1ccc(Cn2c(CCCC)nc3c(N)nc4ccccc4c32)cc1
InChIInChI=1S/C30H39N5O/c1-3-5-7-8-9-12-20-32-30(36)23-18-16-22(17-19-23)21-35-26(15-6-4-2)34-27-28(35)24-13-10-11-14-25(24)33-29(27)31/h10-11,13-14,16-19H,3-9,12,15,20-21H2,1-2H3,(H2,31,33)(H,32,36)
InChIKeyVHJVTQGWOOLYBV-UHFFFAOYSA-N
XLogP6.65
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.68
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]-N-octylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]-N-octylbenzamide?
The IUPAC name of 4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]-N-octylbenzamide (CID 170854671) is 4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]-N-octylbenzamide.
What is the SMILES notation for 4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]-N-octylbenzamide?
The canonical SMILES for 4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]-N-octylbenzamide is CCCCCCCCNC(=O)c1ccc(Cn2c(CCCC)nc3c(N)nc4ccccc4c32)cc1.
What is the InChIKey of 4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]-N-octylbenzamide?
The InChIKey is VHJVTQGWOOLYBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O/c1-3-5-7-8-9-12-20-32-30(36)23-18-16-22(17-19-23)21-35-26(15-6-4-2)34-27-28(35)24-13-10-11-14-25(24)33-29(27)31/h10-11,13-14,16-19H,3-9,12,15,20-21H2,1-2H3,(H2,31,33)(H,32,36).
What are the key properties of 4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]-N-octylbenzamide?
4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]-N-octylbenzamide has a molecular weight of 485.68 g/mol, XLogP of 6.65, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]-N-octylbenzamide is sourced from PubChem (CID 170854671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).