3-(2-azaspiro[3.3]heptan-6-yl)-2-benzyl-6,7-dimethyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline;formic acid

C26H32N4O2 — CID 142546095

IUPAC3-(2-azaspiro[3.3]heptan-6-yl)-2-benzyl-6,7-dimethyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline;formic acid
SMILESCC1CCc2c(ccc3c2nc(Cc2ccccc2)n3C2CC3(CNC3)C2)N1C.O=CO
InChIInChI=1S/C25H30N4.CH2O2/c1-17-8-9-20-21(28(17)2)10-11-22-24(20)27-23(12-18-6-4-3-5-7-18)29(22)19-13-25(14-19)15-26-16-25;2-1-3/h3-7,10-11,17,19,26H,8-9,12-16H2,1-2H3;1H,(H,2,3)
InChIKeyGXPZIRNONKPHTC-UHFFFAOYSA-N
MW432.57 g/mol
LogP4.02
Rot. Bonds3

About 3-(2-azaspiro[3.3]heptan-6-yl)-2-benzyl-6,7-dimethyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline;formic acid

3-(2-azaspiro[3.3]heptan-6-yl)-2-benzyl-6,7-dimethyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline;formic acid (PubChem CID 142546095) has the molecular formula C26H32N4O2 and a molecular weight of 432.57 g/mol. Its IUPAC name is 3-(2-azaspiro[3.3]heptan-6-yl)-2-benzyl-6,7-dimethyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline;formic acid.

Molecular Properties

Compound Name3-(2-azaspiro[3.3]heptan-6-yl)-2-benzyl-6,7-dimethyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline;formic acid
PubChem CID142546095
Molecular FormulaC26H32N4O2
Molecular Weight432.57 g/mol
Exact Mass432.25
IUPAC Name3-(2-azaspiro[3.3]heptan-6-yl)-2-benzyl-6,7-dimethyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline;formic acid
SMILESCC1CCc2c(ccc3c2nc(Cc2ccccc2)n3C2CC3(CNC3)C2)N1C.O=CO
InChIInChI=1S/C25H30N4.CH2O2/c1-17-8-9-20-21(28(17)2)10-11-22-24(20)27-23(12-18-6-4-3-5-7-18)29(22)19-13-25(14-19)15-26-16-25;2-1-3/h3-7,10-11,17,19,26H,8-9,12-16H2,1-2H3;1H,(H,2,3)
InChIKeyGXPZIRNONKPHTC-UHFFFAOYSA-N
XLogP4.02
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(2-azaspiro[3.3]heptan-6-yl)-2-benzyl-6,7-dimethyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline;formic acid with MolForge

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Related Compounds

2-benzyl-6,7-dimethyl-3-(2-methyl-2-azaspiro[3.3]heptan-6-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline;formic acid
CID 142546115
2-[(3-fluorophenyl)methyl]-6,7-dimethyl-3-piperidin-4-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline
CID 142546045
2-benzyl-7-methyl-3-pyrrolidin-3-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid
CID 174211915
methyl (7S)-3-(azetidin-3-yl)-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
CID 138479153
2-benzyl-7-methyl-3-piperidin-3-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid
CID 174211213
(7S)-2-benzyl-7-methyl-3-[(2R,4R)-2-methylpiperidin-4-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid
CID 174207737
methyl (7S)-2-benzyl-7-methyl-3-(2-methyl-2-azaspiro[3.5]nonan-7-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
CID 142546276
(7S)-3-[(3S)-7-azaspiro[3.5]nonan-3-yl]-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid
CID 138472607
[(7S)-2-benzyl-7-methyl-3-pyrrolidin-3-yl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-6-yl]-methoxymethanol
CID 167089800
(3R)-3-[2-[(2-cyanophenyl)methyl]-6,7-dimethyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid;ethane;prop-1-ene
CID 142546273
methyl (7S)-2-benzyl-7-methyl-3-[(2R)-2-methylpiperidin-4-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
CID 164514079
cis-(1S,4S)-4-[(7S)-2-benzyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]-2,2-dimethylcyclohexane-1-carboxylic acid
CID 138472716

Frequently Asked Questions

What is the IUPAC name of 3-(2-azaspiro[3.3]heptan-6-yl)-2-benzyl-6,7-dimethyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline;formic acid?
The IUPAC name of 3-(2-azaspiro[3.3]heptan-6-yl)-2-benzyl-6,7-dimethyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline;formic acid (CID 142546095) is 3-(2-azaspiro[3.3]heptan-6-yl)-2-benzyl-6,7-dimethyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline;formic acid.
What is the SMILES notation for 3-(2-azaspiro[3.3]heptan-6-yl)-2-benzyl-6,7-dimethyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline;formic acid?
The canonical SMILES for 3-(2-azaspiro[3.3]heptan-6-yl)-2-benzyl-6,7-dimethyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline;formic acid is CC1CCc2c(ccc3c2nc(Cc2ccccc2)n3C2CC3(CNC3)C2)N1C.O=CO.
What is the InChIKey of 3-(2-azaspiro[3.3]heptan-6-yl)-2-benzyl-6,7-dimethyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline;formic acid?
The InChIKey is GXPZIRNONKPHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4.CH2O2/c1-17-8-9-20-21(28(17)2)10-11-22-24(20)27-23(12-18-6-4-3-5-7-18)29(22)19-13-25(14-19)15-26-16-25;2-1-3/h3-7,10-11,17,19,26H,8-9,12-16H2,1-2H3;1H,(H,2,3).
What are the key properties of 3-(2-azaspiro[3.3]heptan-6-yl)-2-benzyl-6,7-dimethyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline;formic acid?
3-(2-azaspiro[3.3]heptan-6-yl)-2-benzyl-6,7-dimethyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline;formic acid has a molecular weight of 432.57 g/mol, XLogP of 4.02, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-azaspiro[3.3]heptan-6-yl)-2-benzyl-6,7-dimethyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline;formic acid is sourced from PubChem (CID 142546095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).