(4aS,8aS)-1,4-di(propan-2-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline;(4aR,8aR)-1,4-di(propan-2-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline;1,4-ditert-butylpiperidine;1,4-di(propan-2-yl)benzene;1,4-di(propan-2-yl)bicyclo[2.2.2]octane;2,5-di(propan-2-yl)-3,4-dihydrocyclopenta[d][1,2]thiazole 1,1-dioxide;2,5-di(propan-2-yl)-3,6-dihydrocyclopenta[d][1,2]thiazole 1,1-dioxide;2,5-di(propan-2-yl)-1,4-dihydropentalene;2,5-di(propan-2-yl)-1,6-dihydropentalene;5,8-di(propan-2-yl)imidazo[1,2-c]pyrimidine;2,6-di(propan-2-yl)naphthalene;1,4-di(propan-2-yl)piperazine;3,6-di(propan-2-yl)pyridazine;2,5-di(propan-2-yl)pyridine;5,8-di(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrazine;5,8-di(propan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine

C200H329N23O4S2 — CID 158958786

IUPAC(4aS,8aS)-1,4-di(propan-2-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline;(4aR,8aR)-1,4-di(propan-2-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline;1,4-ditert-butylpiperidine;1,4-di(propan-2-yl)benzene;1,4-di(propan-2-yl)bicyclo[2.2.2]octane;2,5-di(propan-2-yl)-3,4-dihydrocyclopenta[d][1,2]thiazole 1,1-dioxide;2,5-di(propan-2-yl)-3,6-dihydrocyclopenta[d][1,2]thiazole 1,1-dioxide;2,5-di(propan-2-yl)-1,4-dihydropentalene;2,5-di(propan-2-yl)-1,6-dihydropentalene;5,8-di(propan-2-yl)imidazo[1,2-c]pyrimidine;2,6-di(propan-2-yl)naphthalene;1,4-di(propan-2-yl)piperazine;3,6-di(propan-2-yl)pyridazine;2,5-di(propan-2-yl)pyridine;5,8-di(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrazine;5,8-di(propan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine
SMILESCC(C)(C)C1CCN(C(C)(C)C)CC1.CC(C)C12CCC(C(C)C)(CC1)CC2.CC(C)C1=CC2=C(C1)CC(C(C)C)=C2.CC(C)C1=CC2=C(C1)CN(C(C)C)S2(=O)=O.CC(C)C1=CC2=C(C1)S(=O)(=O)N(C(C)C)C2.CC(C)C1=CC2=C(C=C(C(C)C)C2)C1.CC(C)N1CCN(C(C)C)CC1.CC(C)N1CCN(C(C)C)[C@@H]2CCCC[C@H]21.CC(C)N1CCN(C(C)C)[C@H]2CCCC[C@@H]21.CC(C)c1ccc(C(C)C)cc1.CC(C)c1ccc(C(C)C)nc1.CC(C)c1ccc(C(C)C)nn1.CC(C)c1ccc2cc(C(C)C)ccc2c1.CC(C)c1cnc(C(C)C)n2ccnc12.CC(C)c1cnc(C(C)C)n2ncnc12.CC(C)c1ncc(C(C)C)n2ncnc12
InChIInChI=1S/C16H20.2C14H28N2.2C14H20.C14H26.C13H27N.C12H17N3.2C12H19NO2S.C12H18.2C11H16N4.C11H17N.C10H22N2.C10H16N2/c1-11(2)13-5-7-16-10-14(12(3)4)6-8-15(16)9-13;2*1-11(2)15-9-10-16(12(3)4)14-8-6-5-7-13(14)15;2*1-9(2)11-5-13-7-12(10(3)4)8-14(13)6-11;1-11(2)13-5-8-14(9-6-13,10-7-13)12(3)4;1-12(2,3)11-7-9-14(10-8-11)13(4,5)6;1-8(2)10-7-14-11(9(3)4)15-6-5-13-12(10)15;2*1-8(2)10-5-11-7-13(9(3)4)16(14,15)12(11)6-10;1-9(2)11-5-7-12(8-6-11)10(3)4;1-7(2)9-5-12-10(8(3)4)11-13-6-14-15(9)11;1-7(2)9-5-12-10(8(3)4)15-11(9)13-6-14-15;1-8(2)10-5-6-11(9(3)4)12-7-10;1-9(2)11-5-7-12(8-6-11)10(3)4;1-7(2)9-5-6-10(8(3)4)12-11-9/h5-12H,1-4H3;2*11-14H,5-10H2,1-4H3;5,8-10H,6-7H2,1-4H3;5,7,9-10H,6,8H2,1-4H3;11-12H,5-10H2,1-4H3;11H,7-10H2,1-6H3;5-9H,1-4H3;6,8-9H,5,7H2,1-4H3;5,8-9H,6-7H2,1-4H3;5-10H,1-4H3;2*5-8H,1-4H3;5-9H,1-4H3;9-10H,5-8H2,1-4H3;5-8H,1-4H3/t;2*13-,14-;;;;;;;;;;;;;/m.10............./s1
InChIKeyJMIUHTFJGYDOTL-GAXDCTAQSA-N
MW3184.12 g/mol
LogP50.93
Rot. Bonds30

About (4aS,8aS)-1,4-di(propan-2-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline;(4aR,8aR)-1,4-di(propan-2-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline;1,4-ditert-butylpiperidine;1,4-di(propan-2-yl)benzene;1,4-di(propan-2-yl)bicyclo[2.2.2]octane;2,5-di(propan-2-yl)-3,4-dihydrocyclopenta[d][1,2]thiazole 1,1-dioxide;2,5-di(propan-2-yl)-3,6-dihydrocyclopenta[d][1,2]thiazole 1,1-dioxide;2,5-di(propan-2-yl)-1,4-dihydropentalene;2,5-di(propan-2-yl)-1,6-dihydropentalene;5,8-di(propan-2-yl)imidazo[1,2-c]pyrimidine;2,6-di(propan-2-yl)naphthalene;1,4-di(propan-2-yl)piperazine;3,6-di(propan-2-yl)pyridazine;2,5-di(propan-2-yl)pyridine;5,8-di(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrazine;5,8-di(propan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine

(4aS,8aS)-1,4-di(propan-2-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline;(4aR,8aR)-1,4-di(propan-2-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline;1,4-ditert-butylpiperidine;1,4-di(propan-2-yl)benzene;1,4-di(propan-2-yl)bicyclo[2.2.2]octane;2,5-di(propan-2-yl)-3,4-dihydrocyclopenta[d][1,2]thiazole 1,1-dioxide;2,5-di(propan-2-yl)-3,6-dihydrocyclopenta[d][1,2]thiazole 1,1-dioxide;2,5-di(propan-2-yl)-1,4-dihydropentalene;2,5-di(propan-2-yl)-1,6-dihydropentalene;5,8-di(propan-2-yl)imidazo[1,2-c]pyrimidine;2,6-di(propan-2-yl)naphthalene;1,4-di(propan-2-yl)piperazine;3,6-di(propan-2-yl)pyridazine;2,5-di(propan-2-yl)pyridine;5,8-di(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrazine;5,8-di(propan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine (PubChem CID 158958786) has the molecular formula C200H329N23O4S2 and a molecular weight of 3184.12 g/mol. Its IUPAC name is (4aS,8aS)-1,4-di(propan-2-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline;(4aR,8aR)-1,4-di(propan-2-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline;1,4-ditert-butylpiperidine;1,4-di(propan-2-yl)benzene;1,4-di(propan-2-yl)bicyclo[2.2.2]octane;2,5-di(propan-2-yl)-3,4-dihydrocyclopenta[d][1,2]thiazole 1,1-dioxide;2,5-di(propan-2-yl)-3,6-dihydrocyclopenta[d][1,2]thiazole 1,1-dioxide;2,5-di(propan-2-yl)-1,4-dihydropentalene;2,5-di(propan-2-yl)-1,6-dihydropentalene;5,8-di(propan-2-yl)imidazo[1,2-c]pyrimidine;2,6-di(propan-2-yl)naphthalene;1,4-di(propan-2-yl)piperazine;3,6-di(propan-2-yl)pyridazine;2,5-di(propan-2-yl)pyridine;5,8-di(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrazine;5,8-di(propan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine.

Molecular Properties

Compound Name(4aS,8aS)-1,4-di(propan-2-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline;(4aR,8aR)-1,4-di(propan-2-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline;1,4-ditert-butylpiperidine;1,4-di(propan-2-yl)benzene;1,4-di(propan-2-yl)bicyclo[2.2.2]octane;2,5-di(propan-2-yl)-3,4-dihydrocyclopenta[d][1,2]thiazole 1,1-dioxide;2,5-di(propan-2-yl)-3,6-dihydrocyclopenta[d][1,2]thiazole 1,1-dioxide;2,5-di(propan-2-yl)-1,4-dihydropentalene;2,5-di(propan-2-yl)-1,6-dihydropentalene;5,8-di(propan-2-yl)imidazo[1,2-c]pyrimidine;2,6-di(propan-2-yl)naphthalene;1,4-di(propan-2-yl)piperazine;3,6-di(propan-2-yl)pyridazine;2,5-di(propan-2-yl)pyridine;5,8-di(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrazine;5,8-di(propan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine
PubChem CID158958786
Molecular FormulaC200H329N23O4S2
Molecular Weight3184.12 g/mol
Exact Mass3181.57
IUPAC Name(4aS,8aS)-1,4-di(propan-2-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline;(4aR,8aR)-1,4-di(propan-2-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline;1,4-ditert-butylpiperidine;1,4-di(propan-2-yl)benzene;1,4-di(propan-2-yl)bicyclo[2.2.2]octane;2,5-di(propan-2-yl)-3,4-dihydrocyclopenta[d][1,2]thiazole 1,1-dioxide;2,5-di(propan-2-yl)-3,6-dihydrocyclopenta[d][1,2]thiazole 1,1-dioxide;2,5-di(propan-2-yl)-1,4-dihydropentalene;2,5-di(propan-2-yl)-1,6-dihydropentalene;5,8-di(propan-2-yl)imidazo[1,2-c]pyrimidine;2,6-di(propan-2-yl)naphthalene;1,4-di(propan-2-yl)piperazine;3,6-di(propan-2-yl)pyridazine;2,5-di(propan-2-yl)pyridine;5,8-di(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrazine;5,8-di(propan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine
SMILESCC(C)(C)C1CCN(C(C)(C)C)CC1.CC(C)C12CCC(C(C)C)(CC1)CC2.CC(C)C1=CC2=C(C1)CC(C(C)C)=C2.CC(C)C1=CC2=C(C1)CN(C(C)C)S2(=O)=O.CC(C)C1=CC2=C(C1)S(=O)(=O)N(C(C)C)C2.CC(C)C1=CC2=C(C=C(C(C)C)C2)C1.CC(C)N1CCN(C(C)C)CC1.CC(C)N1CCN(C(C)C)[C@@H]2CCCC[C@H]21.CC(C)N1CCN(C(C)C)[C@H]2CCCC[C@@H]21.CC(C)c1ccc(C(C)C)cc1.CC(C)c1ccc(C(C)C)nc1.CC(C)c1ccc(C(C)C)nn1.CC(C)c1ccc2cc(C(C)C)ccc2c1.CC(C)c1cnc(C(C)C)n2ccnc12.CC(C)c1cnc(C(C)C)n2ncnc12.CC(C)c1ncc(C(C)C)n2ncnc12
InChIInChI=1S/C16H20.2C14H28N2.2C14H20.C14H26.C13H27N.C12H17N3.2C12H19NO2S.C12H18.2C11H16N4.C11H17N.C10H22N2.C10H16N2/c1-11(2)13-5-7-16-10-14(12(3)4)6-8-15(16)9-13;2*1-11(2)15-9-10-16(12(3)4)14-8-6-5-7-13(14)15;2*1-9(2)11-5-13-7-12(10(3)4)8-14(13)6-11;1-11(2)13-5-8-14(9-6-13,10-7-13)12(3)4;1-12(2,3)11-7-9-14(10-8-11)13(4,5)6;1-8(2)10-7-14-11(9(3)4)15-6-5-13-12(10)15;2*1-8(2)10-5-11-7-13(9(3)4)16(14,15)12(11)6-10;1-9(2)11-5-7-12(8-6-11)10(3)4;1-7(2)9-5-12-10(8(3)4)11-13-6-14-15(9)11;1-7(2)9-5-12-10(8(3)4)15-11(9)13-6-14-15;1-8(2)10-5-6-11(9(3)4)12-7-10;1-9(2)11-5-7-12(8-6-11)10(3)4;1-7(2)9-5-6-10(8(3)4)12-11-9/h5-12H,1-4H3;2*11-14H,5-10H2,1-4H3;5,8-10H,6-7H2,1-4H3;5,7,9-10H,6,8H2,1-4H3;11-12H,5-10H2,1-4H3;11H,7-10H2,1-6H3;5-9H,1-4H3;6,8-9H,5,7H2,1-4H3;5,8-9H,6-7H2,1-4H3;5-10H,1-4H3;2*5-8H,1-4H3;5-9H,1-4H3;9-10H,5-8H2,1-4H3;5-8H,1-4H3/t;2*13-,14-;;;;;;;;;;;;;/m.10............./s1
InChIKeyJMIUHTFJGYDOTL-GAXDCTAQSA-N
XLogP50.93
TPSA252.46 Ų
H-Bond Donors
H-Bond Acceptors25
Rotatable Bonds30
Heavy Atoms229
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003184.12
LogP ≤ 550.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1025

Analyze (4aS,8aS)-1,4-di(propan-2-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline;(4aR,8aR)-1,4-di(propan-2-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline;1,4-ditert-butylpiperidine;1,4-di(propan-2-yl)benzene;1,4-di(propan-2-yl)bicyclo[2.2.2]octane;2,5-di(propan-2-yl)-3,4-dihydrocyclopenta[d][1,2]thiazole 1,1-dioxide;2,5-di(propan-2-yl)-3,6-dihydrocyclopenta[d][1,2]thiazole 1,1-dioxide;2,5-di(propan-2-yl)-1,4-dihydropentalene;2,5-di(propan-2-yl)-1,6-dihydropentalene;5,8-di(propan-2-yl)imidazo[1,2-c]pyrimidine;2,6-di(propan-2-yl)naphthalene;1,4-di(propan-2-yl)piperazine;3,6-di(propan-2-yl)pyridazine;2,5-di(propan-2-yl)pyridine;5,8-di(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrazine;5,8-di(propan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine with MolForge

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9-(1,3-dimethylimidazol-1-ium-2-yl)-1-methyl-4,4a-dihydrocarbazole;(2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-benzimidazole;(2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-imidazole;1,11-dimethylpyrazolo[1,5-f]phenanthridin-1-ium;ethane;2-methyl-3-(2-methylphenyl)isoquinolin-2-ium;2-methyl-1-(2-methylphenyl)pyrazol-2-ium;1-methyl-9-(2-methylphenyl)pyrido[2,3-b]indol-1-ium;1-methyl-9-(1-methylpyridin-1-ium-2-yl)carbazole;(3S)-2,3,5-trimethyl-3H-imidazo[1,5-f]phenanthridine
CID 157221213
1,3-Dimethylindazole;1-methylbenzimidazole;1-methylbenzo[e]benzotriazole;2-methylbenzo[e]benzotriazole;1-methylbenzotriazole;1-methyl-2,5-diphenylimidazole;1-methyl-2,3-diphenylindole;1-methylimidazole;1-methylindazole;1-methylindole;2-methylphenanthro[9,10-d]triazole;3-methylphenanthro[9,10-d]triazole;1-methyl-2-phenylbenzimidazole;1-methyl-3-phenylindazole;1-methyl-2-phenylindole;1-methyl-5-phenyltetrazole;2-methyl-5-phenyltetrazole;2-methyltriazolo[4,5-b]pyrazine;2-methyltriazolo[4,5-b]pyridine;2-methyltriazolo[4,5-b]quinoxaline;2-methyltriazolo[4,5-c]pyridine;2-methyltriazolo[4,5-d]pyrimidine;2-methyltriazolo[4,5-f]isoquinoline;1-methyl-2,4,5-triphenylimidazole;1,2,5-trimethylimidazole;1,2,3-trimethylindole
CID 157244382
9-(1,3-dimethylimidazol-1-ium-2-yl)-1-methylcarbazole;(2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-benzimidazole;(2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-imidazole;1,11-dimethylpyrazolo[1,5-f]phenanthridin-1-ium;1,2-dimethylpyridin-1-ium;ethane;9H-fluorene;2-methyl-1,3-bis(2-methylphenyl)benzene;2-methyl-1-(2-methylphenyl)isoquinolin-2-ium;1-methyl-2-(2-methylphenyl)naphthalene;2-methyl-3-(2-methylphenyl)naphthalene;2-methyl-1-(2-methylphenyl)pyrazol-2-ium;1-methyl-9-(2-methylphenyl)pyrido[2,3-b]indol-1-ium;1-methyl-9-(1-methylpyridin-1-ium-2-yl)carbazole;toluene;(3S)-2,3,5-trimethyl-3H-imidazo[1,5-f]phenanthridine
CID 157246193

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-1,4-di(propan-2-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline;(4aR,8aR)-1,4-di(propan-2-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline;1,4-ditert-butylpiperidine;1,4-di(propan-2-yl)benzene;1,4-di(propan-2-yl)bicyclo[2.2.2]octane;2,5-di(propan-2-yl)-3,4-dihydrocyclopenta[d][1,2]thiazole 1,1-dioxide;2,5-di(propan-2-yl)-3,6-dihydrocyclopenta[d][1,2]thiazole 1,1-dioxide;2,5-di(propan-2-yl)-1,4-dihydropentalene;2,5-di(propan-2-yl)-1,6-dihydropentalene;5,8-di(propan-2-yl)imidazo[1,2-c]pyrimidine;2,6-di(propan-2-yl)naphthalene;1,4-di(propan-2-yl)piperazine;3,6-di(propan-2-yl)pyridazine;2,5-di(propan-2-yl)pyridine;5,8-di(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrazine;5,8-di(propan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine?
The IUPAC name of (4aS,8aS)-1,4-di(propan-2-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline;(4aR,8aR)-1,4-di(propan-2-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline;1,4-ditert-butylpiperidine;1,4-di(propan-2-yl)benzene;1,4-di(propan-2-yl)bicyclo[2.2.2]octane;2,5-di(propan-2-yl)-3,4-dihydrocyclopenta[d][1,2]thiazole 1,1-dioxide;2,5-di(propan-2-yl)-3,6-dihydrocyclopenta[d][1,2]thiazole 1,1-dioxide;2,5-di(propan-2-yl)-1,4-dihydropentalene;2,5-di(propan-2-yl)-1,6-dihydropentalene;5,8-di(propan-2-yl)imidazo[1,2-c]pyrimidine;2,6-di(propan-2-yl)naphthalene;1,4-di(propan-2-yl)piperazine;3,6-di(propan-2-yl)pyridazine;2,5-di(propan-2-yl)pyridine;5,8-di(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrazine;5,8-di(propan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine (CID 158958786) is (4aS,8aS)-1,4-di(propan-2-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline;(4aR,8aR)-1,4-di(propan-2-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline;1,4-ditert-butylpiperidine;1,4-di(propan-2-yl)benzene;1,4-di(propan-2-yl)bicyclo[2.2.2]octane;2,5-di(propan-2-yl)-3,4-dihydrocyclopenta[d][1,2]thiazole 1,1-dioxide;2,5-di(propan-2-yl)-3,6-dihydrocyclopenta[d][1,2]thiazole 1,1-dioxide;2,5-di(propan-2-yl)-1,4-dihydropentalene;2,5-di(propan-2-yl)-1,6-dihydropentalene;5,8-di(propan-2-yl)imidazo[1,2-c]pyrimidine;2,6-di(propan-2-yl)naphthalene;1,4-di(propan-2-yl)piperazine;3,6-di(propan-2-yl)pyridazine;2,5-di(propan-2-yl)pyridine;5,8-di(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrazine;5,8-di(propan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine.
What is the SMILES notation for (4aS,8aS)-1,4-di(propan-2-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline;(4aR,8aR)-1,4-di(propan-2-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline;1,4-ditert-butylpiperidine;1,4-di(propan-2-yl)benzene;1,4-di(propan-2-yl)bicyclo[2.2.2]octane;2,5-di(propan-2-yl)-3,4-dihydrocyclopenta[d][1,2]thiazole 1,1-dioxide;2,5-di(propan-2-yl)-3,6-dihydrocyclopenta[d][1,2]thiazole 1,1-dioxide;2,5-di(propan-2-yl)-1,4-dihydropentalene;2,5-di(propan-2-yl)-1,6-dihydropentalene;5,8-di(propan-2-yl)imidazo[1,2-c]pyrimidine;2,6-di(propan-2-yl)naphthalene;1,4-di(propan-2-yl)piperazine;3,6-di(propan-2-yl)pyridazine;2,5-di(propan-2-yl)pyridine;5,8-di(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrazine;5,8-di(propan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine?
The canonical SMILES for (4aS,8aS)-1,4-di(propan-2-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline;(4aR,8aR)-1,4-di(propan-2-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline;1,4-ditert-butylpiperidine;1,4-di(propan-2-yl)benzene;1,4-di(propan-2-yl)bicyclo[2.2.2]octane;2,5-di(propan-2-yl)-3,4-dihydrocyclopenta[d][1,2]thiazole 1,1-dioxide;2,5-di(propan-2-yl)-3,6-dihydrocyclopenta[d][1,2]thiazole 1,1-dioxide;2,5-di(propan-2-yl)-1,4-dihydropentalene;2,5-di(propan-2-yl)-1,6-dihydropentalene;5,8-di(propan-2-yl)imidazo[1,2-c]pyrimidine;2,6-di(propan-2-yl)naphthalene;1,4-di(propan-2-yl)piperazine;3,6-di(propan-2-yl)pyridazine;2,5-di(propan-2-yl)pyridine;5,8-di(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrazine;5,8-di(propan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine is CC(C)(C)C1CCN(C(C)(C)C)CC1.CC(C)C12CCC(C(C)C)(CC1)CC2.CC(C)C1=CC2=C(C1)CC(C(C)C)=C2.CC(C)C1=CC2=C(C1)CN(C(C)C)S2(=O)=O.CC(C)C1=CC2=C(C1)S(=O)(=O)N(C(C)C)C2.CC(C)C1=CC2=C(C=C(C(C)C)C2)C1.CC(C)N1CCN(C(C)C)CC1.CC(C)N1CCN(C(C)C)[C@@H]2CCCC[C@H]21.CC(C)N1CCN(C(C)C)[C@H]2CCCC[C@@H]21.CC(C)c1ccc(C(C)C)cc1.CC(C)c1ccc(C(C)C)nc1.CC(C)c1ccc(C(C)C)nn1.CC(C)c1ccc2cc(C(C)C)ccc2c1.CC(C)c1cnc(C(C)C)n2ccnc12.CC(C)c1cnc(C(C)C)n2ncnc12.CC(C)c1ncc(C(C)C)n2ncnc12.
What is the InChIKey of (4aS,8aS)-1,4-di(propan-2-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline;(4aR,8aR)-1,4-di(propan-2-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline;1,4-ditert-butylpiperidine;1,4-di(propan-2-yl)benzene;1,4-di(propan-2-yl)bicyclo[2.2.2]octane;2,5-di(propan-2-yl)-3,4-dihydrocyclopenta[d][1,2]thiazole 1,1-dioxide;2,5-di(propan-2-yl)-3,6-dihydrocyclopenta[d][1,2]thiazole 1,1-dioxide;2,5-di(propan-2-yl)-1,4-dihydropentalene;2,5-di(propan-2-yl)-1,6-dihydropentalene;5,8-di(propan-2-yl)imidazo[1,2-c]pyrimidine;2,6-di(propan-2-yl)naphthalene;1,4-di(propan-2-yl)piperazine;3,6-di(propan-2-yl)pyridazine;2,5-di(propan-2-yl)pyridine;5,8-di(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrazine;5,8-di(propan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine?
The InChIKey is JMIUHTFJGYDOTL-GAXDCTAQSA-N. The full InChI is InChI=1S/C16H20.2C14H28N2.2C14H20.C14H26.C13H27N.C12H17N3.2C12H19NO2S.C12H18.2C11H16N4.C11H17N.C10H22N2.C10H16N2/c1-11(2)13-5-7-16-10-14(12(3)4)6-8-15(16)9-13;2*1-11(2)15-9-10-16(12(3)4)14-8-6-5-7-13(14)15;2*1-9(2)11-5-13-7-12(10(3)4)8-14(13)6-11;1-11(2)13-5-8-14(9-6-13,10-7-13)12(3)4;1-12(2,3)11-7-9-14(10-8-11)13(4,5)6;1-8(2)10-7-14-11(9(3)4)15-6-5-13-12(10)15;2*1-8(2)10-5-11-7-13(9(3)4)16(14,15)12(11)6-10;1-9(2)11-5-7-12(8-6-11)10(3)4;1-7(2)9-5-12-10(8(3)4)11-13-6-14-15(9)11;1-7(2)9-5-12-10(8(3)4)15-11(9)13-6-14-15;1-8(2)10-5-6-11(9(3)4)12-7-10;1-9(2)11-5-7-12(8-6-11)10(3)4;1-7(2)9-5-6-10(8(3)4)12-11-9/h5-12H,1-4H3;2*11-14H,5-10H2,1-4H3;5,8-10H,6-7H2,1-4H3;5,7,9-10H,6,8H2,1-4H3;11-12H,5-10H2,1-4H3;11H,7-10H2,1-6H3;5-9H,1-4H3;6,8-9H,5,7H2,1-4H3;5,8-9H,6-7H2,1-4H3;5-10H,1-4H3;2*5-8H,1-4H3;5-9H,1-4H3;9-10H,5-8H2,1-4H3;5-8H,1-4H3/t;2*13-,14-;;;;;;;;;;;;;/m.10............./s1.
What are the key properties of (4aS,8aS)-1,4-di(propan-2-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline;(4aR,8aR)-1,4-di(propan-2-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline;1,4-ditert-butylpiperidine;1,4-di(propan-2-yl)benzene;1,4-di(propan-2-yl)bicyclo[2.2.2]octane;2,5-di(propan-2-yl)-3,4-dihydrocyclopenta[d][1,2]thiazole 1,1-dioxide;2,5-di(propan-2-yl)-3,6-dihydrocyclopenta[d][1,2]thiazole 1,1-dioxide;2,5-di(propan-2-yl)-1,4-dihydropentalene;2,5-di(propan-2-yl)-1,6-dihydropentalene;5,8-di(propan-2-yl)imidazo[1,2-c]pyrimidine;2,6-di(propan-2-yl)naphthalene;1,4-di(propan-2-yl)piperazine;3,6-di(propan-2-yl)pyridazine;2,5-di(propan-2-yl)pyridine;5,8-di(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrazine;5,8-di(propan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine?
(4aS,8aS)-1,4-di(propan-2-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline;(4aR,8aR)-1,4-di(propan-2-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline;1,4-ditert-butylpiperidine;1,4-di(propan-2-yl)benzene;1,4-di(propan-2-yl)bicyclo[2.2.2]octane;2,5-di(propan-2-yl)-3,4-dihydrocyclopenta[d][1,2]thiazole 1,1-dioxide;2,5-di(propan-2-yl)-3,6-dihydrocyclopenta[d][1,2]thiazole 1,1-dioxide;2,5-di(propan-2-yl)-1,4-dihydropentalene;2,5-di(propan-2-yl)-1,6-dihydropentalene;5,8-di(propan-2-yl)imidazo[1,2-c]pyrimidine;2,6-di(propan-2-yl)naphthalene;1,4-di(propan-2-yl)piperazine;3,6-di(propan-2-yl)pyridazine;2,5-di(propan-2-yl)pyridine;5,8-di(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrazine;5,8-di(propan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine has a molecular weight of 3184.12 g/mol, XLogP of 50.93, 30 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-1,4-di(propan-2-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline;(4aR,8aR)-1,4-di(propan-2-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline;1,4-ditert-butylpiperidine;1,4-di(propan-2-yl)benzene;1,4-di(propan-2-yl)bicyclo[2.2.2]octane;2,5-di(propan-2-yl)-3,4-dihydrocyclopenta[d][1,2]thiazole 1,1-dioxide;2,5-di(propan-2-yl)-3,6-dihydrocyclopenta[d][1,2]thiazole 1,1-dioxide;2,5-di(propan-2-yl)-1,4-dihydropentalene;2,5-di(propan-2-yl)-1,6-dihydropentalene;5,8-di(propan-2-yl)imidazo[1,2-c]pyrimidine;2,6-di(propan-2-yl)naphthalene;1,4-di(propan-2-yl)piperazine;3,6-di(propan-2-yl)pyridazine;2,5-di(propan-2-yl)pyridine;5,8-di(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrazine;5,8-di(propan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine is sourced from PubChem (CID 158958786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).