[(2S,4R)-4-(8-chloro-2-cyclobutylimidazo[4,5-c]quinolin-1-yl)oxan-2-yl]methyl methanesulfonate

C21H24ClN3O4S — CID 162479693

IUPAC[(2S,4R)-4-(8-chloro-2-cyclobutylimidazo[4,5-c]quinolin-1-yl)oxan-2-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OC[C@@H]1C[C@H](n2c(C3CCC3)nc3cnc4ccc(Cl)cc4c32)CCO1
InChIInChI=1S/C21H24ClN3O4S/c1-30(26,27)29-12-16-10-15(7-8-28-16)25-20-17-9-14(22)5-6-18(17)23-11-19(20)24-21(25)13-3-2-4-13/h5-6,9,11,13,15-16H,2-4,7-8,10,12H2,1H3/t15-,16+/m1/s1
InChIKeyRDFMHRPJUYDWFL-CVEARBPZSA-N
MW449.96 g/mol
LogP4.20
Rot. Bonds5

About [(2S,4R)-4-(8-chloro-2-cyclobutylimidazo[4,5-c]quinolin-1-yl)oxan-2-yl]methyl methanesulfonate

[(2S,4R)-4-(8-chloro-2-cyclobutylimidazo[4,5-c]quinolin-1-yl)oxan-2-yl]methyl methanesulfonate (PubChem CID 162479693) has the molecular formula C21H24ClN3O4S and a molecular weight of 449.96 g/mol. Its IUPAC name is [(2S,4R)-4-(8-chloro-2-cyclobutylimidazo[4,5-c]quinolin-1-yl)oxan-2-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(2S,4R)-4-(8-chloro-2-cyclobutylimidazo[4,5-c]quinolin-1-yl)oxan-2-yl]methyl methanesulfonate
PubChem CID162479693
Molecular FormulaC21H24ClN3O4S
Molecular Weight449.96 g/mol
Exact Mass449.12
IUPAC Name[(2S,4R)-4-(8-chloro-2-cyclobutylimidazo[4,5-c]quinolin-1-yl)oxan-2-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OC[C@@H]1C[C@H](n2c(C3CCC3)nc3cnc4ccc(Cl)cc4c32)CCO1
InChIInChI=1S/C21H24ClN3O4S/c1-30(26,27)29-12-16-10-15(7-8-28-16)25-20-17-9-14(22)5-6-18(17)23-11-19(20)24-21(25)13-3-2-4-13/h5-6,9,11,13,15-16H,2-4,7-8,10,12H2,1H3/t15-,16+/m1/s1
InChIKeyRDFMHRPJUYDWFL-CVEARBPZSA-N
XLogP4.20
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.96
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(2S,4R)-4-[8-chloro-2-(3,3-difluorocyclobutyl)imidazo[4,5-c]quinolin-1-yl]oxan-2-yl]methanol
CID 146339314
8-chloro-2-(3,3-difluorocyclobutyl)-1-[(2R,4S)-2-(phenylmethoxymethyl)oxan-4-yl]imidazo[4,5-c]quinoline
CID 146316751
2-[(2R,4S)-4-[8-chloro-2-[(3R)-oxolan-3-yl]imidazo[4,5-c]quinolin-1-yl]oxan-2-yl]acetonitrile
CID 142423736
2-[4-(8-chloro-2-methylimidazo[4,5-c]quinolin-1-yl)oxan-2-yl]acetonitrile
CID 142423887
2-[(2R,4S)-4-(8-chloro-2-ethylimidazo[4,5-c]quinolin-1-yl)oxan-2-yl]acetonitrile
CID 142423799
[(2S)-4-[8-chloro-2-[(5-methyl-1,2-oxazol-3-yl)methyl]imidazo[4,5-c]quinolin-1-yl]oxan-2-yl]methanol
CID 126712399
2-[8-chloro-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinolin-2-yl]acetonitrile
CID 126666563
8-chloro-1-[(2R)-2-methyloxan-4-yl]-2-[(5-methyl-2-pyridinyl)methyl]imidazo[4,5-c]quinoline
CID 126712298
8-chloro-1-[(2R,4R)-2-methyloxan-4-yl]-2-[(5-methylpyrazin-2-yl)methyl]imidazo[4,5-c]quinoline
CID 126666578
3-[[8-chloro-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinolin-2-yl]methyl]-1,2-oxazole
CID 126666729
3-[8-chloro-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinolin-2-yl]-2-methylpropanenitrile
CID 142423982
8-chloro-1-[(2R,4R)-2-methyloxan-4-yl]-2-[[5-(trideuteriomethyl)pyrazin-2-yl]methyl]imidazo[4,5-c]quinoline
CID 154031581

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-4-(8-chloro-2-cyclobutylimidazo[4,5-c]quinolin-1-yl)oxan-2-yl]methyl methanesulfonate?
The IUPAC name of [(2S,4R)-4-(8-chloro-2-cyclobutylimidazo[4,5-c]quinolin-1-yl)oxan-2-yl]methyl methanesulfonate (CID 162479693) is [(2S,4R)-4-(8-chloro-2-cyclobutylimidazo[4,5-c]quinolin-1-yl)oxan-2-yl]methyl methanesulfonate.
What is the SMILES notation for [(2S,4R)-4-(8-chloro-2-cyclobutylimidazo[4,5-c]quinolin-1-yl)oxan-2-yl]methyl methanesulfonate?
The canonical SMILES for [(2S,4R)-4-(8-chloro-2-cyclobutylimidazo[4,5-c]quinolin-1-yl)oxan-2-yl]methyl methanesulfonate is CS(=O)(=O)OC[C@@H]1C[C@H](n2c(C3CCC3)nc3cnc4ccc(Cl)cc4c32)CCO1.
What is the InChIKey of [(2S,4R)-4-(8-chloro-2-cyclobutylimidazo[4,5-c]quinolin-1-yl)oxan-2-yl]methyl methanesulfonate?
The InChIKey is RDFMHRPJUYDWFL-CVEARBPZSA-N. The full InChI is InChI=1S/C21H24ClN3O4S/c1-30(26,27)29-12-16-10-15(7-8-28-16)25-20-17-9-14(22)5-6-18(17)23-11-19(20)24-21(25)13-3-2-4-13/h5-6,9,11,13,15-16H,2-4,7-8,10,12H2,1H3/t15-,16+/m1/s1.
What are the key properties of [(2S,4R)-4-(8-chloro-2-cyclobutylimidazo[4,5-c]quinolin-1-yl)oxan-2-yl]methyl methanesulfonate?
[(2S,4R)-4-(8-chloro-2-cyclobutylimidazo[4,5-c]quinolin-1-yl)oxan-2-yl]methyl methanesulfonate has a molecular weight of 449.96 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-4-(8-chloro-2-cyclobutylimidazo[4,5-c]quinolin-1-yl)oxan-2-yl]methyl methanesulfonate is sourced from PubChem (CID 162479693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).