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

C25H25N5O4 — CID 158622591

About 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

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 (PubChem CID 158622591) has the molecular formula C25H25N5O4 and a molecular weight of 459.51 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 158622591
• Molecular Formula: C25H25N5O4
• Molecular Weight: 459.51 g/mol
• Exact Mass: 459.19
• IUPAC Name: 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
• SMILES: O=CO.[C-]#[N+]c1ccc2ncc3nc(Cc4coc(C5CC5)n4)n([C@@H]4CCO[C@H](C)C4)c3c2c1
• InChI: InChI=1S/C24H23N5O2.CH2O2/c1-14-9-18(7-8-30-14)29-22(11-17-13-31-24(27-17)15-3-4-15)28-21-12-26-20-6-5-16(25-2)10-19(20)23(21)29;2-1-3/h5-6,10,12-15,18H,3-4,7-9,11H2,1H3;1H,(H,2,3)/t14-,18-;/m1./s1
• InChIKey: HYENOFPNTACLNG-KEZWHQCISA-N
• XLogP: 5.03
• TPSA: 107.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.51
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is O=CO.[C-]#[N+]c1ccc2ncc3nc(Cc4coc(C5CC5)n4)n([C@@H]4CCO[C@H](C)C4)c3c2c1.

What is the InChIKey of 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?

The InChIKey is HYENOFPNTACLNG-KEZWHQCISA-N. The full InChI is InChI=1S/C24H23N5O2.CH2O2/c1-14-9-18(7-8-30-14)29-22(11-17-13-31-24(27-17)15-3-4-15)28-21-12-26-20-6-5-16(25-2)10-19(20)23(21)29;2-1-3/h5-6,10,12-15,18H,3-4,7-9,11H2,1H3;1H,(H,2,3)/t14-,18-;/m1./s1.

What are the key properties of 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?

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 has a molecular weight of 459.51 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 158622591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).