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

C20H19N7O — CID 140778475

IUPAC3-[[8-isocyano-1-[(3R)-1-methylpyrrolidin-3-yl]imidazo[4,5-c]quinolin-2-yl]methyl]-5-methyl-1,2,4-oxadiazole
SMILES[C-]#[N+]c1ccc2ncc3nc(Cc4noc(C)n4)n([C@@H]4CCN(C)C4)c3c2c1
InChIInChI=1S/C20H19N7O/c1-12-23-18(25-28-12)9-19-24-17-10-22-16-5-4-13(21-2)8-15(16)20(17)27(19)14-6-7-26(3)11-14/h4-5,8,10,14H,6-7,9,11H2,1,3H3/t14-/m1/s1
InChIKeyVCHLURRXLZDSKF-CQSZACIVSA-N
MW373.42 g/mol
LogP3.29
Rot. Bonds3

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

3-[[8-isocyano-1-[(3R)-1-methylpyrrolidin-3-yl]imidazo[4,5-c]quinolin-2-yl]methyl]-5-methyl-1,2,4-oxadiazole (PubChem CID 140778475) has the molecular formula C20H19N7O and a molecular weight of 373.42 g/mol. Its IUPAC name is 3-[[8-isocyano-1-[(3R)-1-methylpyrrolidin-3-yl]imidazo[4,5-c]quinolin-2-yl]methyl]-5-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[[8-isocyano-1-[(3R)-1-methylpyrrolidin-3-yl]imidazo[4,5-c]quinolin-2-yl]methyl]-5-methyl-1,2,4-oxadiazole
PubChem CID140778475
Molecular FormulaC20H19N7O
Molecular Weight373.42 g/mol
Exact Mass373.17
IUPAC Name3-[[8-isocyano-1-[(3R)-1-methylpyrrolidin-3-yl]imidazo[4,5-c]quinolin-2-yl]methyl]-5-methyl-1,2,4-oxadiazole
SMILES[C-]#[N+]c1ccc2ncc3nc(Cc4noc(C)n4)n([C@@H]4CCN(C)C4)c3c2c1
InChIInChI=1S/C20H19N7O/c1-12-23-18(25-28-12)9-19-24-17-10-22-16-5-4-13(21-2)8-15(16)20(17)27(19)14-6-7-26(3)11-14/h4-5,8,10,14H,6-7,9,11H2,1,3H3/t14-/m1/s1
InChIKeyVCHLURRXLZDSKF-CQSZACIVSA-N
XLogP3.29
TPSA77.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 53.29
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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Frequently Asked Questions

What is the IUPAC name of 3-[[8-isocyano-1-[(3R)-1-methylpyrrolidin-3-yl]imidazo[4,5-c]quinolin-2-yl]methyl]-5-methyl-1,2,4-oxadiazole?
The IUPAC name of 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) is 3-[[8-isocyano-1-[(3R)-1-methylpyrrolidin-3-yl]imidazo[4,5-c]quinolin-2-yl]methyl]-5-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[[8-isocyano-1-[(3R)-1-methylpyrrolidin-3-yl]imidazo[4,5-c]quinolin-2-yl]methyl]-5-methyl-1,2,4-oxadiazole?
The canonical SMILES for 3-[[8-isocyano-1-[(3R)-1-methylpyrrolidin-3-yl]imidazo[4,5-c]quinolin-2-yl]methyl]-5-methyl-1,2,4-oxadiazole is [C-]#[N+]c1ccc2ncc3nc(Cc4noc(C)n4)n([C@@H]4CCN(C)C4)c3c2c1.
What is the InChIKey of 3-[[8-isocyano-1-[(3R)-1-methylpyrrolidin-3-yl]imidazo[4,5-c]quinolin-2-yl]methyl]-5-methyl-1,2,4-oxadiazole?
The InChIKey is VCHLURRXLZDSKF-CQSZACIVSA-N. The full InChI is InChI=1S/C20H19N7O/c1-12-23-18(25-28-12)9-19-24-17-10-22-16-5-4-13(21-2)8-15(16)20(17)27(19)14-6-7-26(3)11-14/h4-5,8,10,14H,6-7,9,11H2,1,3H3/t14-/m1/s1.
What are the key properties of 3-[[8-isocyano-1-[(3R)-1-methylpyrrolidin-3-yl]imidazo[4,5-c]quinolin-2-yl]methyl]-5-methyl-1,2,4-oxadiazole?
3-[[8-isocyano-1-[(3R)-1-methylpyrrolidin-3-yl]imidazo[4,5-c]quinolin-2-yl]methyl]-5-methyl-1,2,4-oxadiazole has a molecular weight of 373.42 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[8-isocyano-1-[(3R)-1-methylpyrrolidin-3-yl]imidazo[4,5-c]quinolin-2-yl]methyl]-5-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 140778475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).