8-isocyano-2-[(4-methoxypyrazol-1-yl)methyl]-1-[(3R)-1-methylpyrrolidin-3-yl]imidazo[4,5-c]quinoline

C21H21N7O — CID 162479694

IUPAC8-isocyano-2-[(4-methoxypyrazol-1-yl)methyl]-1-[(3R)-1-methylpyrrolidin-3-yl]imidazo[4,5-c]quinoline
SMILES[C-]#[N+]c1ccc2ncc3nc(Cn4cc(OC)cn4)n([C@@H]4CCN(C)C4)c3c2c1
InChIInChI=1S/C21H21N7O/c1-22-14-4-5-18-17(8-14)21-19(10-23-18)25-20(13-27-12-16(29-3)9-24-27)28(21)15-6-7-26(2)11-15/h4-5,8-10,12,15H,6-7,11,13H2,2-3H3/t15-/m1/s1
InChIKeyDZLIALZNJZYZJL-OAHLLOKOSA-N
MW387.45 g/mol
LogP3.27
Rot. Bonds4

About 8-isocyano-2-[(4-methoxypyrazol-1-yl)methyl]-1-[(3R)-1-methylpyrrolidin-3-yl]imidazo[4,5-c]quinoline

8-isocyano-2-[(4-methoxypyrazol-1-yl)methyl]-1-[(3R)-1-methylpyrrolidin-3-yl]imidazo[4,5-c]quinoline (PubChem CID 162479694) has the molecular formula C21H21N7O and a molecular weight of 387.45 g/mol. Its IUPAC name is 8-isocyano-2-[(4-methoxypyrazol-1-yl)methyl]-1-[(3R)-1-methylpyrrolidin-3-yl]imidazo[4,5-c]quinoline.

Molecular Properties

Compound Name8-isocyano-2-[(4-methoxypyrazol-1-yl)methyl]-1-[(3R)-1-methylpyrrolidin-3-yl]imidazo[4,5-c]quinoline
PubChem CID162479694
Molecular FormulaC21H21N7O
Molecular Weight387.45 g/mol
Exact Mass387.18
IUPAC Name8-isocyano-2-[(4-methoxypyrazol-1-yl)methyl]-1-[(3R)-1-methylpyrrolidin-3-yl]imidazo[4,5-c]quinoline
SMILES[C-]#[N+]c1ccc2ncc3nc(Cn4cc(OC)cn4)n([C@@H]4CCN(C)C4)c3c2c1
InChIInChI=1S/C21H21N7O/c1-22-14-4-5-18-17(8-14)21-19(10-23-18)25-20(13-27-12-16(29-3)9-24-27)28(21)15-6-7-26(2)11-15/h4-5,8-10,12,15H,6-7,11,13H2,2-3H3/t15-/m1/s1
InChIKeyDZLIALZNJZYZJL-OAHLLOKOSA-N
XLogP3.27
TPSA65.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.45
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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-cyclopentyl-8-isocyanoimidazo[4,5-c]quinolin-2-yl)methyl]-5-methyl-1,2-oxazole
CID 140778496
8-chloro-2-[(5-methylpyrazin-2-yl)methyl]-1-[(3R)-1-methylpyrrolidin-3-yl]imidazo[4,5-c]quinoline
CID 142423913
formic acid;8-isocyano-1-[(2R,4R)-2-methyloxan-4-yl]-2-[(3-methylpyrazol-1-yl)methyl]imidazo[4,5-c]quinoline
CID 158120988
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-(1-methylpyrrolidin-3-yl)imidazo[4,5-c]quinolin-2-amine
CID 103964439
2,8-dimethyl-1-(1-methylpiperidin-3-yl)imidazo[4,5-c]quinoline
CID 123526560
[3-(1-methylpyrrolidin-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methanol
CID 174352526
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
8-fluoro-1-[(2R,4R)-2-methyloxan-4-yl]-2-[(4-methylpyrazol-1-yl)methyl]imidazo[4,5-c]quinoline
CID 126682230
2-(3-fluorocyclobutyl)-1-[(3R)-1-methylpyrrolidin-3-yl]imidazo[4,5-c]quinoline-8-carbonitrile
CID 142423684
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

Frequently Asked Questions

What is the IUPAC name of 8-isocyano-2-[(4-methoxypyrazol-1-yl)methyl]-1-[(3R)-1-methylpyrrolidin-3-yl]imidazo[4,5-c]quinoline?
The IUPAC name of 8-isocyano-2-[(4-methoxypyrazol-1-yl)methyl]-1-[(3R)-1-methylpyrrolidin-3-yl]imidazo[4,5-c]quinoline (CID 162479694) is 8-isocyano-2-[(4-methoxypyrazol-1-yl)methyl]-1-[(3R)-1-methylpyrrolidin-3-yl]imidazo[4,5-c]quinoline.
What is the SMILES notation for 8-isocyano-2-[(4-methoxypyrazol-1-yl)methyl]-1-[(3R)-1-methylpyrrolidin-3-yl]imidazo[4,5-c]quinoline?
The canonical SMILES for 8-isocyano-2-[(4-methoxypyrazol-1-yl)methyl]-1-[(3R)-1-methylpyrrolidin-3-yl]imidazo[4,5-c]quinoline is [C-]#[N+]c1ccc2ncc3nc(Cn4cc(OC)cn4)n([C@@H]4CCN(C)C4)c3c2c1.
What is the InChIKey of 8-isocyano-2-[(4-methoxypyrazol-1-yl)methyl]-1-[(3R)-1-methylpyrrolidin-3-yl]imidazo[4,5-c]quinoline?
The InChIKey is DZLIALZNJZYZJL-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H21N7O/c1-22-14-4-5-18-17(8-14)21-19(10-23-18)25-20(13-27-12-16(29-3)9-24-27)28(21)15-6-7-26(2)11-15/h4-5,8-10,12,15H,6-7,11,13H2,2-3H3/t15-/m1/s1.
What are the key properties of 8-isocyano-2-[(4-methoxypyrazol-1-yl)methyl]-1-[(3R)-1-methylpyrrolidin-3-yl]imidazo[4,5-c]quinoline?
8-isocyano-2-[(4-methoxypyrazol-1-yl)methyl]-1-[(3R)-1-methylpyrrolidin-3-yl]imidazo[4,5-c]quinoline has a molecular weight of 387.45 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-isocyano-2-[(4-methoxypyrazol-1-yl)methyl]-1-[(3R)-1-methylpyrrolidin-3-yl]imidazo[4,5-c]quinoline is sourced from PubChem (CID 162479694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).