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

C27H34N4O2 — CID 142546115

IUPAC2-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
SMILESCC1CCc2c(ccc3c2nc(Cc2ccccc2)n3C2CC3(C2)CN(C)C3)N1C.O=CO
InChIInChI=1S/C26H32N4.CH2O2/c1-18-9-10-21-22(29(18)3)11-12-23-25(21)27-24(13-19-7-5-4-6-8-19)30(23)20-14-26(15-20)16-28(2)17-26;2-1-3/h4-8,11-12,18,20H,9-10,13-17H2,1-3H3;1H,(H,2,3)
InChIKeyUYIRSNCYENQHPR-UHFFFAOYSA-N
MW446.60 g/mol
LogP4.37
Rot. Bonds3

About 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

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 (PubChem CID 142546115) has the molecular formula C27H34N4O2 and a molecular weight of 446.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID142546115
Molecular FormulaC27H34N4O2
Molecular Weight446.60 g/mol
Exact Mass446.27
IUPAC Name2-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
SMILESCC1CCc2c(ccc3c2nc(Cc2ccccc2)n3C2CC3(C2)CN(C)C3)N1C.O=CO
InChIInChI=1S/C26H32N4.CH2O2/c1-18-9-10-21-22(29(18)3)11-12-23-25(21)27-24(13-19-7-5-4-6-8-19)30(23)20-14-26(15-20)16-28(2)17-26;2-1-3/h4-8,11-12,18,20H,9-10,13-17H2,1-3H3;1H,(H,2,3)
InChIKeyUYIRSNCYENQHPR-UHFFFAOYSA-N
XLogP4.37
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

US11292791, Example 102
CID 138479663
US11292791, Example 441
CID 146775313
US11292791, Example 626
CID 154593681
US11292791, Example 252
CID 154593759
US11292791, Example 288
CID 138472456
US11292791, Example 7
CID 138472475
trans-6-((S)-2-benzyl-6-(methoxycarbonyl)-7-methyl-6,7,8,9-tetrahydro-3H-imidazo[4,5-f]quinolin-3-yl)spiro[3.3]heptane-2-carboxylic Acid and cis-6-((S)-2-benzyl-6-(methoxycarbonyl)-7-methyl-6,7,8,9-tetrahydro-3H-imidazo[4,5-f]quinolin-3-yl)spiro[3.3]heptane-2-carboxylic Acid
CID 138472482
US11292791, Example 242
CID 138472499
US11292791, Example 285
CID 138472628
US11292791, Example 112
CID 138479177
US11292791, Example 286
CID 138479188
US11292791, Example 96
CID 138479269

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CCc2c(ccc3c2nc(Cc2ccccc2)n3C2CC3(C2)CN(C)C3)N1C.O=CO.
What is the InChIKey of 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?
The InChIKey is UYIRSNCYENQHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4.CH2O2/c1-18-9-10-21-22(29(18)3)11-12-23-25(21)27-24(13-19-7-5-4-6-8-19)30(23)20-14-26(15-20)16-28(2)17-26;2-1-3/h4-8,11-12,18,20H,9-10,13-17H2,1-3H3;1H,(H,2,3).
What are the key properties of 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?
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 has a molecular weight of 446.60 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142546115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).