3-[(1-cyclopentyl-8-isocyanoimidazo[4,5-c]quinolin-2-yl)methyl]-5-methyl-1,2-oxazole

C21H19N5O — CID 140778496

IUPAC3-[(1-cyclopentyl-8-isocyanoimidazo[4,5-c]quinolin-2-yl)methyl]-5-methyl-1,2-oxazole
SMILES[C-]#[N+]c1ccc2ncc3nc(Cc4cc(C)on4)n(C4CCCC4)c3c2c1
InChIInChI=1S/C21H19N5O/c1-13-9-15(25-27-13)11-20-24-19-12-23-18-8-7-14(22-2)10-17(18)21(19)26(20)16-5-3-4-6-16/h7-10,12,16H,3-6,11H2,1H3
InChIKeyBVCJKBKOLSLZLU-UHFFFAOYSA-N
MW357.42 g/mol
LogP5.14
Rot. Bonds3

About 3-[(1-cyclopentyl-8-isocyanoimidazo[4,5-c]quinolin-2-yl)methyl]-5-methyl-1,2-oxazole

3-[(1-cyclopentyl-8-isocyanoimidazo[4,5-c]quinolin-2-yl)methyl]-5-methyl-1,2-oxazole (PubChem CID 140778496) has the molecular formula C21H19N5O and a molecular weight of 357.42 g/mol. Its IUPAC name is 3-[(1-cyclopentyl-8-isocyanoimidazo[4,5-c]quinolin-2-yl)methyl]-5-methyl-1,2-oxazole.

Molecular Properties

Compound Name3-[(1-cyclopentyl-8-isocyanoimidazo[4,5-c]quinolin-2-yl)methyl]-5-methyl-1,2-oxazole
PubChem CID140778496
Molecular FormulaC21H19N5O
Molecular Weight357.42 g/mol
Exact Mass357.16
IUPAC Name3-[(1-cyclopentyl-8-isocyanoimidazo[4,5-c]quinolin-2-yl)methyl]-5-methyl-1,2-oxazole
SMILES[C-]#[N+]c1ccc2ncc3nc(Cc4cc(C)on4)n(C4CCCC4)c3c2c1
InChIInChI=1S/C21H19N5O/c1-13-9-15(25-27-13)11-20-24-19-12-23-18-8-7-14(22-2)10-17(18)21(19)26(20)16-5-3-4-6-16/h7-10,12,16H,3-6,11H2,1H3
InChIKeyBVCJKBKOLSLZLU-UHFFFAOYSA-N
XLogP5.14
TPSA61.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.42
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(1-cyclopentyl-8-isocyanoimidazo[4,5-c]quinolin-2-yl)methyl]-5-methyl-1,2-oxazole with MolForge

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Related Compounds

4-[8-isocyano-2-[(5-methyl-1,2-oxazol-3-yl)methyl]imidazo[4,5-c]quinolin-1-yl]-1-methylcyclohexan-1-ol
CID 140778523
1-cyclobutyl-2-[(5-methyl-1,2-oxazol-3-yl)methyl]imidazo[4,5-c]quinoline-8-carbonitrile
CID 126691412
3-[[8-isocyano-1-[(3R)-1-methylpyrrolidin-3-yl]imidazo[4,5-c]quinolin-2-yl]methyl]-5-methyl-1,2,4-oxadiazole
CID 140778475
3-[[1-[(2S)-1-fluoropropan-2-yl]-8-isocyanoimidazo[4,5-c]quinolin-2-yl]methyl]-5-methyl-1,2-oxazole;formic acid
CID 160779461
[(2S)-4-[8-chloro-2-[(5-methyl-1,2-oxazol-3-yl)methyl]imidazo[4,5-c]quinolin-1-yl]oxan-2-yl]methanol
CID 126712399
6-[[8-isocyano-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinolin-2-yl]methyl]-2-methylimidazo[2,1-b][1,3,4]thiadiazole
CID 140778428
2-cyclopropyl-4-[[8-isocyano-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinolin-2-yl]methyl]-1,3-oxazole;formic acid
CID 158622591
formic acid;3-[[8-isocyano-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinolin-2-yl]methyl]-1,2-benzoxazole
CID 161154707
3-[[8-chloro-1-[(4S)-3,3-difluorooxan-4-yl]imidazo[4,5-c]quinolin-2-yl]methyl]-5-methyl-1,2-oxazole
CID 142423810
N-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[8-isocyano-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinolin-2-yl]acetamide
CID 176873135
formic acid;8-isocyano-1-[(2R,4R)-2-methyloxan-4-yl]-2-[(3-methylpyrazol-1-yl)methyl]imidazo[4,5-c]quinoline
CID 158120988
8-isocyano-2-[(4-methoxypyrazol-1-yl)methyl]-1-[(3R)-1-methylpyrrolidin-3-yl]imidazo[4,5-c]quinoline
CID 162479694

Frequently Asked Questions

What is the IUPAC name of 3-[(1-cyclopentyl-8-isocyanoimidazo[4,5-c]quinolin-2-yl)methyl]-5-methyl-1,2-oxazole?
The IUPAC name of 3-[(1-cyclopentyl-8-isocyanoimidazo[4,5-c]quinolin-2-yl)methyl]-5-methyl-1,2-oxazole (CID 140778496) is 3-[(1-cyclopentyl-8-isocyanoimidazo[4,5-c]quinolin-2-yl)methyl]-5-methyl-1,2-oxazole.
What is the SMILES notation for 3-[(1-cyclopentyl-8-isocyanoimidazo[4,5-c]quinolin-2-yl)methyl]-5-methyl-1,2-oxazole?
The canonical SMILES for 3-[(1-cyclopentyl-8-isocyanoimidazo[4,5-c]quinolin-2-yl)methyl]-5-methyl-1,2-oxazole is [C-]#[N+]c1ccc2ncc3nc(Cc4cc(C)on4)n(C4CCCC4)c3c2c1.
What is the InChIKey of 3-[(1-cyclopentyl-8-isocyanoimidazo[4,5-c]quinolin-2-yl)methyl]-5-methyl-1,2-oxazole?
The InChIKey is BVCJKBKOLSLZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O/c1-13-9-15(25-27-13)11-20-24-19-12-23-18-8-7-14(22-2)10-17(18)21(19)26(20)16-5-3-4-6-16/h7-10,12,16H,3-6,11H2,1H3.
What are the key properties of 3-[(1-cyclopentyl-8-isocyanoimidazo[4,5-c]quinolin-2-yl)methyl]-5-methyl-1,2-oxazole?
3-[(1-cyclopentyl-8-isocyanoimidazo[4,5-c]quinolin-2-yl)methyl]-5-methyl-1,2-oxazole has a molecular weight of 357.42 g/mol, XLogP of 5.14, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-cyclopentyl-8-isocyanoimidazo[4,5-c]quinolin-2-yl)methyl]-5-methyl-1,2-oxazole is sourced from PubChem (CID 140778496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).