formic acid;3-[[8-isocyano-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinolin-2-yl]methyl]-1,2-benzoxazole

C26H23N5O4 — CID 161154707

About formic acid;3-[[8-isocyano-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinolin-2-yl]methyl]-1,2-benzoxazole

formic acid;3-[[8-isocyano-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinolin-2-yl]methyl]-1,2-benzoxazole (PubChem CID 161154707) has the molecular formula C26H23N5O4 and a molecular weight of 469.50 g/mol. Its IUPAC name is formic acid;3-[[8-isocyano-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinolin-2-yl]methyl]-1,2-benzoxazole.

Molecular Properties

• Compound Name: formic acid;3-[[8-isocyano-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinolin-2-yl]methyl]-1,2-benzoxazole
• PubChem CID: 161154707
• Molecular Formula: C26H23N5O4
• Molecular Weight: 469.50 g/mol
• Exact Mass: 469.18
• IUPAC Name: formic acid;3-[[8-isocyano-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinolin-2-yl]methyl]-1,2-benzoxazole
• SMILES: O=CO.[C-]#[N+]c1ccc2ncc3nc(Cc4noc5ccccc45)n([C@@H]4CCO[C@H](C)C4)c3c2c1
• InChI: InChI=1S/C25H21N5O2.CH2O2/c1-15-11-17(9-10-31-15)30-24(13-21-18-5-3-4-6-23(18)32-29-21)28-22-14-27-20-8-7-16(26-2)12-19(20)25(22)30;2-1-3/h3-8,12,14-15,17H,9-11,13H2,1H3;1H,(H,2,3)/t15-,17-;/m1./s1
• InChIKey: UPDJZNMHQCURNB-SSPJITILSA-N
• XLogP: 5.31
• TPSA: 107.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.50
LogP ≤ 5	5.31
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 formic acid;3-[[8-isocyano-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinolin-2-yl]methyl]-1,2-benzoxazole?

The IUPAC name of 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) is formic acid;3-[[8-isocyano-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinolin-2-yl]methyl]-1,2-benzoxazole.

What is the SMILES notation for formic acid;3-[[8-isocyano-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinolin-2-yl]methyl]-1,2-benzoxazole?

The canonical SMILES for formic acid;3-[[8-isocyano-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinolin-2-yl]methyl]-1,2-benzoxazole is O=CO.[C-]#[N+]c1ccc2ncc3nc(Cc4noc5ccccc45)n([C@@H]4CCO[C@H](C)C4)c3c2c1.

What is the InChIKey of formic acid;3-[[8-isocyano-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinolin-2-yl]methyl]-1,2-benzoxazole?

The InChIKey is UPDJZNMHQCURNB-SSPJITILSA-N. The full InChI is InChI=1S/C25H21N5O2.CH2O2/c1-15-11-17(9-10-31-15)30-24(13-21-18-5-3-4-6-23(18)32-29-21)28-22-14-27-20-8-7-16(26-2)12-19(20)25(22)30;2-1-3/h3-8,12,14-15,17H,9-11,13H2,1H3;1H,(H,2,3)/t15-,17-;/m1./s1.

What are the key properties of formic acid;3-[[8-isocyano-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinolin-2-yl]methyl]-1,2-benzoxazole?

formic acid;3-[[8-isocyano-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinolin-2-yl]methyl]-1,2-benzoxazole has a molecular weight of 469.50 g/mol, XLogP of 5.31, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for formic acid;3-[[8-isocyano-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinolin-2-yl]methyl]-1,2-benzoxazole is sourced from PubChem (CID 161154707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).