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

C23H21N7OS — CID 140778428

IUPAC6-[[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
SMILES[C-]#[N+]c1ccc2ncc3nc(Cc4cn5nc(C)sc5n4)n([C@@H]4CCO[C@H](C)C4)c3c2c1
InChIInChI=1S/C23H21N7OS/c1-13-8-17(6-7-31-13)30-21(10-16-12-29-23(26-16)32-14(2)28-29)27-20-11-25-19-5-4-15(24-3)9-18(19)22(20)30/h4-5,9,11-13,17H,6-8,10H2,1-2H3/t13-,17-/m1/s1
InChIKeyWJSTXZQKYJKFON-CXAGYDPISA-N
MW443.54 g/mol
LogP4.88
Rot. Bonds3

About 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

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 (PubChem CID 140778428) has the molecular formula C23H21N7OS and a molecular weight of 443.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[[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
PubChem CID140778428
Molecular FormulaC23H21N7OS
Molecular Weight443.54 g/mol
Exact Mass443.15
IUPAC Name6-[[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
SMILES[C-]#[N+]c1ccc2ncc3nc(Cc4cn5nc(C)sc5n4)n([C@@H]4CCO[C@H](C)C4)c3c2c1
InChIInChI=1S/C23H21N7OS/c1-13-8-17(6-7-31-13)30-21(10-16-12-29-23(26-16)32-14(2)28-29)27-20-11-25-19-5-4-15(24-3)9-18(19)22(20)30/h4-5,9,11-13,17H,6-8,10H2,1-2H3/t13-,17-/m1/s1
InChIKeyWJSTXZQKYJKFON-CXAGYDPISA-N
XLogP4.88
TPSA74.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [C-]#[N+]c1ccc2ncc3nc(Cc4cn5nc(C)sc5n4)n([C@@H]4CCO[C@H](C)C4)c3c2c1.
What is the InChIKey of 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?
The InChIKey is WJSTXZQKYJKFON-CXAGYDPISA-N. The full InChI is InChI=1S/C23H21N7OS/c1-13-8-17(6-7-31-13)30-21(10-16-12-29-23(26-16)32-14(2)28-29)27-20-11-25-19-5-4-15(24-3)9-18(19)22(20)30/h4-5,9,11-13,17H,6-8,10H2,1-2H3/t13-,17-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 443.54 g/mol, XLogP of 4.88, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140778428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).