1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one;3-methylidene-1-propan-2-yl-4H-quinoxalin-2-one;1-oxido-2-propan-2-ylbenzotriazol-1-ium;1-oxido-2-propan-2-ylindazol-1-ium;5-propan-2-yl-1,3-benzodioxole;5-propan-2-yl-1-benzofuran;3-propan-2-yl-1,2,3-benzotriazin-4-one;3-propan-2-yl-2H-chromene;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;8-propan-2-yl-3,4-dihydro-2H-chromene;1-propan-2-ylnaphthalene;2-propan-2-ylpyrido[1,2-a]pyrimidin-4-one;2-propan-2-ylquinoline;3-propan-2-ylquinoline;6-propan-2-ylquinoline;8-propan-2-ylquinoline;2-propan-2-ylquinoxaline

C190H217N19O15S — CID 157333448

IUPAC1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one;3-methylidene-1-propan-2-yl-4H-quinoxalin-2-one;1-oxido-2-propan-2-ylbenzotriazol-1-ium;1-oxido-2-propan-2-ylindazol-1-ium;5-propan-2-yl-1,3-benzodioxole;5-propan-2-yl-1-benzofuran;3-propan-2-yl-1,2,3-benzotriazin-4-one;3-propan-2-yl-2H-chromene;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;8-propan-2-yl-3,4-dihydro-2H-chromene;1-propan-2-ylnaphthalene;2-propan-2-ylpyrido[1,2-a]pyrimidin-4-one;2-propan-2-ylquinoline;3-propan-2-ylquinoline;6-propan-2-ylquinoline;8-propan-2-ylquinoline;2-propan-2-ylquinoxaline
SMILESC=C1Nc2ccccc2N(C(C)C)C1=O.CC(C)C1=Cc2ccccc2OC1.CC(C)N1C(=O)c2ccccc2S1(=O)=O.CC(C)c1cc(=O)n2ccccc2n1.CC(C)c1ccc2c(c1)OCCO2.CC(C)c1ccc2c(c1)OCO2.CC(C)c1ccc2ccccc2n1.CC(C)c1ccc2ncccc2c1.CC(C)c1ccc2occc2c1.CC(C)c1cccc2c1OCCC2.CC(C)c1cccc2ccccc12.CC(C)c1cccc2cccnc12.CC(C)c1cnc2ccccc2c1.CC(C)c1cnc2ccccc2n1.CC(C)n1cc2ccccc2[n+]1[O-].CC(C)n1nc2ccccc2[n+]1[O-].CC(C)n1nnc2ccccc2c1=O
InChIInChI=1S/C13H14.C12H14N2O.4C12H13N.C12H16O.C12H14O.C11H12N2O.C11H12N2.C11H14O2.C11H12O.C10H11N3O.C10H12N2O.C10H11NO3S.C10H12O2.C9H11N3O/c1-10(2)12-9-5-7-11-6-3-4-8-13(11)12;1-8(2)14-11-7-5-4-6-10(11)13-9(3)12(14)15;1-9(2)11-7-3-5-10-6-4-8-13-12(10)11;1-9(2)10-5-6-12-11(8-10)4-3-7-13-12;1-9(2)11-7-10-5-3-4-6-12(10)13-8-11;1-9(2)11-8-7-10-5-3-4-6-12(10)13-11;1-9(2)11-7-3-5-10-6-4-8-13-12(10)11;1-9(2)11-7-10-5-3-4-6-12(10)13-8-11;1-8(2)9-7-11(14)13-6-4-3-5-10(13)12-9;1-8(2)11-7-12-9-5-3-4-6-10(9)13-11;1-8(2)9-3-4-10-11(7-9)13-6-5-12-10;1-8(2)9-3-4-11-10(7-9)5-6-12-11;1-7(2)13-10(14)8-5-3-4-6-9(8)11-12-13;1-8(2)11-7-9-5-3-4-6-10(9)12(11)13;1-7(2)11-10(12)8-5-3-4-6-9(8)15(11,13)14;1-7(2)8-3-4-9-10(5-8)12-6-11-9;1-7(2)11-10-8-5-3-4-6-9(8)12(11)13/h3-10H,1-2H3;4-8,13H,3H2,1-2H3;4*3-9H,1-2H3;3,5,7,9H,4,6,8H2,1-2H3;3-7,9H,8H2,1-2H3;3-8H,1-2H3;3-8H,1-2H3;3-4,7-8H,5-6H2,1-2H3;3-8H,1-2H3;3-7H,1-2H3;3-8H,1-2H3;3-7H,1-2H3;3-5,7H,6H2,1-2H3;3-7H,1-2H3
InChIKeyBFODMEWAVOVFIS-UHFFFAOYSA-N
MW3039.01 g/mol
LogP44.98
Rot. Bonds17

About 1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one;3-methylidene-1-propan-2-yl-4H-quinoxalin-2-one;1-oxido-2-propan-2-ylbenzotriazol-1-ium;1-oxido-2-propan-2-ylindazol-1-ium;5-propan-2-yl-1,3-benzodioxole;5-propan-2-yl-1-benzofuran;3-propan-2-yl-1,2,3-benzotriazin-4-one;3-propan-2-yl-2H-chromene;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;8-propan-2-yl-3,4-dihydro-2H-chromene;1-propan-2-ylnaphthalene;2-propan-2-ylpyrido[1,2-a]pyrimidin-4-one;2-propan-2-ylquinoline;3-propan-2-ylquinoline;6-propan-2-ylquinoline;8-propan-2-ylquinoline;2-propan-2-ylquinoxaline

1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one;3-methylidene-1-propan-2-yl-4H-quinoxalin-2-one;1-oxido-2-propan-2-ylbenzotriazol-1-ium;1-oxido-2-propan-2-ylindazol-1-ium;5-propan-2-yl-1,3-benzodioxole;5-propan-2-yl-1-benzofuran;3-propan-2-yl-1,2,3-benzotriazin-4-one;3-propan-2-yl-2H-chromene;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;8-propan-2-yl-3,4-dihydro-2H-chromene;1-propan-2-ylnaphthalene;2-propan-2-ylpyrido[1,2-a]pyrimidin-4-one;2-propan-2-ylquinoline;3-propan-2-ylquinoline;6-propan-2-ylquinoline;8-propan-2-ylquinoline;2-propan-2-ylquinoxaline (PubChem CID 157333448) has the molecular formula C190H217N19O15S and a molecular weight of 3039.01 g/mol. Its IUPAC name is 1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one;3-methylidene-1-propan-2-yl-4H-quinoxalin-2-one;1-oxido-2-propan-2-ylbenzotriazol-1-ium;1-oxido-2-propan-2-ylindazol-1-ium;5-propan-2-yl-1,3-benzodioxole;5-propan-2-yl-1-benzofuran;3-propan-2-yl-1,2,3-benzotriazin-4-one;3-propan-2-yl-2H-chromene;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;8-propan-2-yl-3,4-dihydro-2H-chromene;1-propan-2-ylnaphthalene;2-propan-2-ylpyrido[1,2-a]pyrimidin-4-one;2-propan-2-ylquinoline;3-propan-2-ylquinoline;6-propan-2-ylquinoline;8-propan-2-ylquinoline;2-propan-2-ylquinoxaline.

Molecular Properties

Compound Name1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one;3-methylidene-1-propan-2-yl-4H-quinoxalin-2-one;1-oxido-2-propan-2-ylbenzotriazol-1-ium;1-oxido-2-propan-2-ylindazol-1-ium;5-propan-2-yl-1,3-benzodioxole;5-propan-2-yl-1-benzofuran;3-propan-2-yl-1,2,3-benzotriazin-4-one;3-propan-2-yl-2H-chromene;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;8-propan-2-yl-3,4-dihydro-2H-chromene;1-propan-2-ylnaphthalene;2-propan-2-ylpyrido[1,2-a]pyrimidin-4-one;2-propan-2-ylquinoline;3-propan-2-ylquinoline;6-propan-2-ylquinoline;8-propan-2-ylquinoline;2-propan-2-ylquinoxaline
PubChem CID157333448
Molecular FormulaC190H217N19O15S
Molecular Weight3039.01 g/mol
Exact Mass3036.65
IUPAC Name1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one;3-methylidene-1-propan-2-yl-4H-quinoxalin-2-one;1-oxido-2-propan-2-ylbenzotriazol-1-ium;1-oxido-2-propan-2-ylindazol-1-ium;5-propan-2-yl-1,3-benzodioxole;5-propan-2-yl-1-benzofuran;3-propan-2-yl-1,2,3-benzotriazin-4-one;3-propan-2-yl-2H-chromene;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;8-propan-2-yl-3,4-dihydro-2H-chromene;1-propan-2-ylnaphthalene;2-propan-2-ylpyrido[1,2-a]pyrimidin-4-one;2-propan-2-ylquinoline;3-propan-2-ylquinoline;6-propan-2-ylquinoline;8-propan-2-ylquinoline;2-propan-2-ylquinoxaline
SMILESC=C1Nc2ccccc2N(C(C)C)C1=O.CC(C)C1=Cc2ccccc2OC1.CC(C)N1C(=O)c2ccccc2S1(=O)=O.CC(C)c1cc(=O)n2ccccc2n1.CC(C)c1ccc2c(c1)OCCO2.CC(C)c1ccc2c(c1)OCO2.CC(C)c1ccc2ccccc2n1.CC(C)c1ccc2ncccc2c1.CC(C)c1ccc2occc2c1.CC(C)c1cccc2c1OCCC2.CC(C)c1cccc2ccccc12.CC(C)c1cccc2cccnc12.CC(C)c1cnc2ccccc2c1.CC(C)c1cnc2ccccc2n1.CC(C)n1cc2ccccc2[n+]1[O-].CC(C)n1nc2ccccc2[n+]1[O-].CC(C)n1nnc2ccccc2c1=O
InChIInChI=1S/C13H14.C12H14N2O.4C12H13N.C12H16O.C12H14O.C11H12N2O.C11H12N2.C11H14O2.C11H12O.C10H11N3O.C10H12N2O.C10H11NO3S.C10H12O2.C9H11N3O/c1-10(2)12-9-5-7-11-6-3-4-8-13(11)12;1-8(2)14-11-7-5-4-6-10(11)13-9(3)12(14)15;1-9(2)11-7-3-5-10-6-4-8-13-12(10)11;1-9(2)10-5-6-12-11(8-10)4-3-7-13-12;1-9(2)11-7-10-5-3-4-6-12(10)13-8-11;1-9(2)11-8-7-10-5-3-4-6-12(10)13-11;1-9(2)11-7-3-5-10-6-4-8-13-12(10)11;1-9(2)11-7-10-5-3-4-6-12(10)13-8-11;1-8(2)9-7-11(14)13-6-4-3-5-10(13)12-9;1-8(2)11-7-12-9-5-3-4-6-10(9)13-11;1-8(2)9-3-4-10-11(7-9)13-6-5-12-10;1-8(2)9-3-4-11-10(7-9)5-6-12-11;1-7(2)13-10(14)8-5-3-4-6-9(8)11-12-13;1-8(2)11-7-9-5-3-4-6-10(9)12(11)13;1-7(2)11-10(12)8-5-3-4-6-9(8)15(11,13)14;1-7(2)8-3-4-9-10(5-8)12-6-11-9;1-7(2)11-10-8-5-3-4-6-9(8)12(11)13/h3-10H,1-2H3;4-8,13H,3H2,1-2H3;4*3-9H,1-2H3;3,5,7,9H,4,6,8H2,1-2H3;3-7,9H,8H2,1-2H3;3-8H,1-2H3;3-8H,1-2H3;3-4,7-8H,5-6H2,1-2H3;3-8H,1-2H3;3-7H,1-2H3;3-8H,1-2H3;3-7H,1-2H3;3-5,7H,6H2,1-2H3;3-7H,1-2H3
InChIKeyBFODMEWAVOVFIS-UHFFFAOYSA-N
XLogP44.98
TPSA391.43 Ų
H-Bond Donors1
H-Bond Acceptors30
Rotatable Bonds17
Heavy Atoms225
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003039.01
LogP ≤ 544.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one;3-methylidene-1-propan-2-yl-4H-quinoxalin-2-one;1-oxido-2-propan-2-ylbenzotriazol-1-ium;1-oxido-2-propan-2-ylindazol-1-ium;5-propan-2-yl-1,3-benzodioxole;5-propan-2-yl-1-benzofuran;3-propan-2-yl-1,2,3-benzotriazin-4-one;3-propan-2-yl-2H-chromene;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;8-propan-2-yl-3,4-dihydro-2H-chromene;1-propan-2-ylnaphthalene;2-propan-2-ylpyrido[1,2-a]pyrimidin-4-one;2-propan-2-ylquinoline;3-propan-2-ylquinoline;6-propan-2-ylquinoline;8-propan-2-ylquinoline;2-propan-2-ylquinoxaline with MolForge

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Related Compounds

3-(2,2-dimethylpropyl)-1-benzofuran;5-(2,2-dimethylpropyl)-1H-indazole;6-(2-methylpropyl)-1H-benzimidazole;5-(2-methylpropyl)-1,3-benzodioxole;5-(2-methylpropyl)-1-benzofuran;6-(2-methylpropyl)-1,4-dihydro-3,1-benzoxazin-2-one;6-(2-methylpropyl)-3,4-dihydro-1,3-benzoxazin-2-one;5-(2-methylpropyl)-2,3-dihydro-1H-indole;5-(2-methylpropyl)-1,3-dihydroindol-2-one;6-(2-methylpropyl)-3,4-dihydro-2H-1lambda6,2-benzothiazine 1,1-dioxide;6-(2-methylpropyl)-3,4-dihydro-1H-quinolin-2-one;3-(2-methylpropyl)-1H-indole;6-(2-methylpropyl)-1,2,3,4-tetrahydroquinoline
CID 157434435
3-(2,2-dimethylpropyl)-1-benzofuran;5-(2,2-dimethylpropyl)-1H-indazole;6-(2-methylpropyl)-1H-benzimidazole;5-(2-methylpropyl)-1,3-benzodioxole;5-(2-methylpropyl)-1-benzofuran;6-(2-methylpropyl)-1,4-dihydro-3,1-benzoxazin-2-one;6-(2-methylpropyl)-3,4-dihydro-1,3-benzoxazin-2-one;5-(2-methylpropyl)-1,3-dihydroindol-2-one;6-(2-methylpropyl)-3,4-dihydro-2H-1lambda6,2-benzothiazine 1,1-dioxide;6-(2-methylpropyl)-3,4-dihydro-1H-quinolin-2-one;3-(2-methylpropyl)-1H-indole;5-(2-methylpropyl)-1H-indole;6-(2-methylpropyl)-1,2,3,4-tetrahydroquinoline
CID 157561100
3-(2,2-dimethylpropyl)-1-benzofuran;6-(2-methylpropyl)-1H-benzimidazole;5-(2-methylpropyl)-1,3-benzodioxole;5-(2-methylpropyl)-1-benzofuran;6-(2-methylpropyl)-1,4-dihydro-3,1-benzoxazin-2-one;6-(2-methylpropyl)-3,4-dihydro-1,3-benzoxazin-2-one;5-(2-methylpropyl)-1,3-dihydroindol-2-one;6-(2-methylpropyl)-3,4-dihydro-2H-1lambda6,2-benzothiazine 1,1-dioxide;6-(2-methylpropyl)-3,4-dihydro-1H-quinolin-2-one;5-(2-methylpropyl)-1H-indazole;3-(2-methylpropyl)-1H-indole;5-(2-methylpropyl)-1H-indole;6-(2-methylpropyl)-1,2,3,4-tetrahydroquinoline
CID 158133580
1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one;1-oxido-2-propan-2-ylbenzotriazol-1-ium;1-oxido-2-propan-2-ylindazol-1-ium;5-propan-2-yl-1,3-benzodioxole;3-propan-2-yl-1-benzofuran;1-propan-2-ylbenzotriazole;2-propan-2-ylbenzotriazole;8-propan-2-yl-3,4-dihydro-2H-chromene;2-propan-2-yl-3,4-dihydropyrrolo[2,3-c]pyridine-5,7-dione;3-propan-2-yl-1H-indene-4,7-dione;2-propan-2-yl-3H-indole;2-propan-2-yl-3H-isoindol-1-one;4-propan-2-ylisoquinoline;2-propan-2-ylquinoline;3-propan-2-ylquinoline;6-propan-2-ylquinoline;8-propan-2-ylquinoline;2-propan-2-ylquinoxaline;5-propan-2-yl-1,5,6,7-tetrahydrocyclopenta[f]indazole;1-propan-2-yl-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 158344485
1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one;3-methylidene-1-propan-2-yl-4H-quinoxalin-2-one;1-oxido-2-propan-2-ylbenzotriazol-1-ium;5-propan-2-yl-1,3-benzodioxole;5-propan-2-yl-1-benzofuran;3-propan-2-yl-1,2,3-benzotriazin-4-one;3-propan-2-yl-2H-chromene;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;8-propan-2-yl-3,4-dihydro-2H-chromene;1-propan-2-ylnaphthalene;2-propan-2-ylpyrido[1,2-a]pyrimidin-4-one;2-propan-2-ylquinoline;3-propan-2-ylquinoline;6-propan-2-ylquinoline;8-propan-2-ylquinoline;2-propan-2-ylquinoxaline
CID 159993410
3-(2,2-dimethylpropyl)-1-benzofuran;6-(2,2-dimethylpropyl)-3,4-dihydro-2H-1lambda6,2-benzothiazine 1,1-dioxide;5-(2,2-dimethylpropyl)-1H-indazole;6-(2-methylpropyl)-1H-benzimidazole;5-(2-methylpropyl)-1,3-benzodioxole;5-(2-methylpropyl)-1-benzofuran;6-(2-methylpropyl)-1,4-dihydro-3,1-benzoxazin-2-one;5-(2-methylpropyl)-1,3-dihydroindol-2-one;6-(2-methylpropyl)-3,4-dihydro-1H-quinazolin-2-one;6-(2-methylpropyl)-3,4-dihydro-1H-quinolin-2-one;3-(2-methylpropyl)-1H-indole;5-(2-methylpropyl)-1H-indole;6-(2-methylpropyl)-1,2,3,4-tetrahydroquinoline
CID 160456315
1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one;1-(2-nitrosophenyl)-2-propan-2-ylhydrazine;8-propan-2-yl-4H-1,3-benzodioxine;5-propan-2-yl-1,3-benzodioxole;5-propan-2-yl-1-benzofuran;3-propan-2-yl-1,2,3-benzotriazin-4-one;3-propan-2-yl-2H-chromene;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;N-[2-(propan-2-yliminomethyl)phenyl]hydroxylamine;3-propan-2-yl-1H-indene-4,7-dione;4-propan-2-ylisoquinoline;2-propan-2-ylpyrido[1,2-a]pyrimidin-4-one;2-propan-2-ylquinoline;3-propan-2-ylquinoline;6-propan-2-ylquinoline;8-propan-2-ylquinoline;2-propan-2-ylquinoxaline;4-propan-2-yl-1H-quinoxaline-2,3-dione
CID 161605234
3-(2,2-dimethylpropyl)-1-benzofuran;6-(2,2-dimethylpropyl)-3,4-dihydro-2H-1lambda6,2-benzothiazine 1,1-dioxide;5-(2,2-dimethylpropyl)-1H-indazole;6-(2-methylpropyl)-1H-benzimidazole;5-(2-methylpropyl)-1,3-benzodioxole;5-(2-methylpropyl)-1-benzofuran;6-(2-methylpropyl)-1,4-dihydro-3,1-benzoxazin-2-one;6-(2-methylpropyl)-3,4-dihydro-1,3-benzoxazin-2-one;5-(2-methylpropyl)-1,3-dihydroindol-2-one;6-(2-methylpropyl)-3,4-dihydro-1H-quinolin-2-one;3-(2-methylpropyl)-1H-indole;5-(2-methylpropyl)-1H-indole;6-(2-methylpropyl)-1,2,3,4-tetrahydroquinoline
CID 162263380
1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one;3-methylidene-1-propan-2-yl-4H-quinoxalin-2-one;1-oxido-2-propan-2-ylbenzotriazol-1-ium;1-oxido-2-propan-2-ylindazol-1-ium;5-propan-2-yl-1,3-benzodioxole;3-propan-2-yl-1,2,3-benzotriazin-4-one;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;8-propan-2-yl-3,4-dihydro-2H-chromene;2-propan-2-yl-3,4-dihydropyrrolo[2,3-c]pyridine-5,7-dione;3-propan-2-yl-1H-indene-4,7-dione;2-propan-2-yl-3H-isoindol-1-one;1-propan-2-ylnaphthalene;2-propan-2-ylpyrido[1,2-a]pyrimidin-4-one;2-propan-2-ylquinoline;3-propan-2-ylquinoline;6-propan-2-ylquinoline;8-propan-2-ylquinoline;2-propan-2-ylquinoxaline;1-propan-2-yl-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 165015480

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one;3-methylidene-1-propan-2-yl-4H-quinoxalin-2-one;1-oxido-2-propan-2-ylbenzotriazol-1-ium;1-oxido-2-propan-2-ylindazol-1-ium;5-propan-2-yl-1,3-benzodioxole;5-propan-2-yl-1-benzofuran;3-propan-2-yl-1,2,3-benzotriazin-4-one;3-propan-2-yl-2H-chromene;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;8-propan-2-yl-3,4-dihydro-2H-chromene;1-propan-2-ylnaphthalene;2-propan-2-ylpyrido[1,2-a]pyrimidin-4-one;2-propan-2-ylquinoline;3-propan-2-ylquinoline;6-propan-2-ylquinoline;8-propan-2-ylquinoline;2-propan-2-ylquinoxaline?
The IUPAC name of 1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one;3-methylidene-1-propan-2-yl-4H-quinoxalin-2-one;1-oxido-2-propan-2-ylbenzotriazol-1-ium;1-oxido-2-propan-2-ylindazol-1-ium;5-propan-2-yl-1,3-benzodioxole;5-propan-2-yl-1-benzofuran;3-propan-2-yl-1,2,3-benzotriazin-4-one;3-propan-2-yl-2H-chromene;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;8-propan-2-yl-3,4-dihydro-2H-chromene;1-propan-2-ylnaphthalene;2-propan-2-ylpyrido[1,2-a]pyrimidin-4-one;2-propan-2-ylquinoline;3-propan-2-ylquinoline;6-propan-2-ylquinoline;8-propan-2-ylquinoline;2-propan-2-ylquinoxaline (CID 157333448) is 1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one;3-methylidene-1-propan-2-yl-4H-quinoxalin-2-one;1-oxido-2-propan-2-ylbenzotriazol-1-ium;1-oxido-2-propan-2-ylindazol-1-ium;5-propan-2-yl-1,3-benzodioxole;5-propan-2-yl-1-benzofuran;3-propan-2-yl-1,2,3-benzotriazin-4-one;3-propan-2-yl-2H-chromene;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;8-propan-2-yl-3,4-dihydro-2H-chromene;1-propan-2-ylnaphthalene;2-propan-2-ylpyrido[1,2-a]pyrimidin-4-one;2-propan-2-ylquinoline;3-propan-2-ylquinoline;6-propan-2-ylquinoline;8-propan-2-ylquinoline;2-propan-2-ylquinoxaline.
What is the SMILES notation for 1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one;3-methylidene-1-propan-2-yl-4H-quinoxalin-2-one;1-oxido-2-propan-2-ylbenzotriazol-1-ium;1-oxido-2-propan-2-ylindazol-1-ium;5-propan-2-yl-1,3-benzodioxole;5-propan-2-yl-1-benzofuran;3-propan-2-yl-1,2,3-benzotriazin-4-one;3-propan-2-yl-2H-chromene;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;8-propan-2-yl-3,4-dihydro-2H-chromene;1-propan-2-ylnaphthalene;2-propan-2-ylpyrido[1,2-a]pyrimidin-4-one;2-propan-2-ylquinoline;3-propan-2-ylquinoline;6-propan-2-ylquinoline;8-propan-2-ylquinoline;2-propan-2-ylquinoxaline?
The canonical SMILES for 1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one;3-methylidene-1-propan-2-yl-4H-quinoxalin-2-one;1-oxido-2-propan-2-ylbenzotriazol-1-ium;1-oxido-2-propan-2-ylindazol-1-ium;5-propan-2-yl-1,3-benzodioxole;5-propan-2-yl-1-benzofuran;3-propan-2-yl-1,2,3-benzotriazin-4-one;3-propan-2-yl-2H-chromene;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;8-propan-2-yl-3,4-dihydro-2H-chromene;1-propan-2-ylnaphthalene;2-propan-2-ylpyrido[1,2-a]pyrimidin-4-one;2-propan-2-ylquinoline;3-propan-2-ylquinoline;6-propan-2-ylquinoline;8-propan-2-ylquinoline;2-propan-2-ylquinoxaline is C=C1Nc2ccccc2N(C(C)C)C1=O.CC(C)C1=Cc2ccccc2OC1.CC(C)N1C(=O)c2ccccc2S1(=O)=O.CC(C)c1cc(=O)n2ccccc2n1.CC(C)c1ccc2c(c1)OCCO2.CC(C)c1ccc2c(c1)OCO2.CC(C)c1ccc2ccccc2n1.CC(C)c1ccc2ncccc2c1.CC(C)c1ccc2occc2c1.CC(C)c1cccc2c1OCCC2.CC(C)c1cccc2ccccc12.CC(C)c1cccc2cccnc12.CC(C)c1cnc2ccccc2c1.CC(C)c1cnc2ccccc2n1.CC(C)n1cc2ccccc2[n+]1[O-].CC(C)n1nc2ccccc2[n+]1[O-].CC(C)n1nnc2ccccc2c1=O.
What is the InChIKey of 1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one;3-methylidene-1-propan-2-yl-4H-quinoxalin-2-one;1-oxido-2-propan-2-ylbenzotriazol-1-ium;1-oxido-2-propan-2-ylindazol-1-ium;5-propan-2-yl-1,3-benzodioxole;5-propan-2-yl-1-benzofuran;3-propan-2-yl-1,2,3-benzotriazin-4-one;3-propan-2-yl-2H-chromene;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;8-propan-2-yl-3,4-dihydro-2H-chromene;1-propan-2-ylnaphthalene;2-propan-2-ylpyrido[1,2-a]pyrimidin-4-one;2-propan-2-ylquinoline;3-propan-2-ylquinoline;6-propan-2-ylquinoline;8-propan-2-ylquinoline;2-propan-2-ylquinoxaline?
The InChIKey is BFODMEWAVOVFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14.C12H14N2O.4C12H13N.C12H16O.C12H14O.C11H12N2O.C11H12N2.C11H14O2.C11H12O.C10H11N3O.C10H12N2O.C10H11NO3S.C10H12O2.C9H11N3O/c1-10(2)12-9-5-7-11-6-3-4-8-13(11)12;1-8(2)14-11-7-5-4-6-10(11)13-9(3)12(14)15;1-9(2)11-7-3-5-10-6-4-8-13-12(10)11;1-9(2)10-5-6-12-11(8-10)4-3-7-13-12;1-9(2)11-7-10-5-3-4-6-12(10)13-8-11;1-9(2)11-8-7-10-5-3-4-6-12(10)13-11;1-9(2)11-7-3-5-10-6-4-8-13-12(10)11;1-9(2)11-7-10-5-3-4-6-12(10)13-8-11;1-8(2)9-7-11(14)13-6-4-3-5-10(13)12-9;1-8(2)11-7-12-9-5-3-4-6-10(9)13-11;1-8(2)9-3-4-10-11(7-9)13-6-5-12-10;1-8(2)9-3-4-11-10(7-9)5-6-12-11;1-7(2)13-10(14)8-5-3-4-6-9(8)11-12-13;1-8(2)11-7-9-5-3-4-6-10(9)12(11)13;1-7(2)11-10(12)8-5-3-4-6-9(8)15(11,13)14;1-7(2)8-3-4-9-10(5-8)12-6-11-9;1-7(2)11-10-8-5-3-4-6-9(8)12(11)13/h3-10H,1-2H3;4-8,13H,3H2,1-2H3;4*3-9H,1-2H3;3,5,7,9H,4,6,8H2,1-2H3;3-7,9H,8H2,1-2H3;3-8H,1-2H3;3-8H,1-2H3;3-4,7-8H,5-6H2,1-2H3;3-8H,1-2H3;3-7H,1-2H3;3-8H,1-2H3;3-7H,1-2H3;3-5,7H,6H2,1-2H3;3-7H,1-2H3.
What are the key properties of 1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one;3-methylidene-1-propan-2-yl-4H-quinoxalin-2-one;1-oxido-2-propan-2-ylbenzotriazol-1-ium;1-oxido-2-propan-2-ylindazol-1-ium;5-propan-2-yl-1,3-benzodioxole;5-propan-2-yl-1-benzofuran;3-propan-2-yl-1,2,3-benzotriazin-4-one;3-propan-2-yl-2H-chromene;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;8-propan-2-yl-3,4-dihydro-2H-chromene;1-propan-2-ylnaphthalene;2-propan-2-ylpyrido[1,2-a]pyrimidin-4-one;2-propan-2-ylquinoline;3-propan-2-ylquinoline;6-propan-2-ylquinoline;8-propan-2-ylquinoline;2-propan-2-ylquinoxaline?
1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one;3-methylidene-1-propan-2-yl-4H-quinoxalin-2-one;1-oxido-2-propan-2-ylbenzotriazol-1-ium;1-oxido-2-propan-2-ylindazol-1-ium;5-propan-2-yl-1,3-benzodioxole;5-propan-2-yl-1-benzofuran;3-propan-2-yl-1,2,3-benzotriazin-4-one;3-propan-2-yl-2H-chromene;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;8-propan-2-yl-3,4-dihydro-2H-chromene;1-propan-2-ylnaphthalene;2-propan-2-ylpyrido[1,2-a]pyrimidin-4-one;2-propan-2-ylquinoline;3-propan-2-ylquinoline;6-propan-2-ylquinoline;8-propan-2-ylquinoline;2-propan-2-ylquinoxaline has a molecular weight of 3039.01 g/mol, XLogP of 44.98, 17 rotatable bonds, 1 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one;3-methylidene-1-propan-2-yl-4H-quinoxalin-2-one;1-oxido-2-propan-2-ylbenzotriazol-1-ium;1-oxido-2-propan-2-ylindazol-1-ium;5-propan-2-yl-1,3-benzodioxole;5-propan-2-yl-1-benzofuran;3-propan-2-yl-1,2,3-benzotriazin-4-one;3-propan-2-yl-2H-chromene;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;8-propan-2-yl-3,4-dihydro-2H-chromene;1-propan-2-ylnaphthalene;2-propan-2-ylpyrido[1,2-a]pyrimidin-4-one;2-propan-2-ylquinoline;3-propan-2-ylquinoline;6-propan-2-ylquinoline;8-propan-2-ylquinoline;2-propan-2-ylquinoxaline is sourced from PubChem (CID 157333448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).