1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;2-azaspiro[5.5]undecane;4-benzylmorpholine;1-benzylpiperazine;4-benzylpiperidine;cyclohexylbenzene;1-(1,4-diazepan-1-yl)ethanone;1-(3,5-dichlorophenyl)piperazine;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,6-dimethylmorpholine;4-(3-fluorophenoxy)piperidine;4-methylsulfonylpiperidine;4-(phenoxymethyl)morpholine;4-(2-phenylethyl)morpholine;4-phenylmorpholine;1-phenylpiperidine;2-piperazin-1-yl-1-piperidin-1-ylethanone;piperidine-4-carbonitrile;4-piperidin-4-ylmorpholine;bis(1-propan-2-ylpiperazine);thiomorpholine

C213H341Cl2FN30O15S3 — CID 161224109

IUPAC1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;2-azaspiro[5.5]undecane;4-benzylmorpholine;1-benzylpiperazine;4-benzylpiperidine;cyclohexylbenzene;1-(1,4-diazepan-1-yl)ethanone;1-(3,5-dichlorophenyl)piperazine;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,6-dimethylmorpholine;4-(3-fluorophenoxy)piperidine;4-methylsulfonylpiperidine;4-(phenoxymethyl)morpholine;4-(2-phenylethyl)morpholine;4-phenylmorpholine;1-phenylpiperidine;2-piperazin-1-yl-1-piperidin-1-ylethanone;piperidine-4-carbonitrile;4-piperidin-4-ylmorpholine;bis(1-propan-2-ylpiperazine);thiomorpholine
SMILESC1CC(N2CCOCC2)CCN1.C1CCC2(CC1)CCCNC2.C1CCC2NCCCC2C1.C1CSCCN1.C1CSCCN1.CC(=O)N1CCCNCC1.CC(C)N1CCNCC1.CC(C)N1CCNCC1.CC1CNCC(C)O1.CS(=O)(=O)C1CCNCC1.Clc1cc(Cl)cc(N2CCNCC2)c1.Fc1cccc(OC2CCNCC2)c1.N#CC1CCNCC1.O=C(CN1CCNCC1)N1CCCCC1.c1ccc(C2CCCCC2)cc1.c1ccc(CC2CCNCC2)cc1.c1ccc(CCN2CCOCC2)cc1.c1ccc(CN2CCNCC2)cc1.c1ccc(CN2CCOCC2)cc1.c1ccc(N2CCCCC2)cc1.c1ccc(N2CCOCC2)cc1.c1ccc(OCN2CCOCC2)cc1.c1ccc2c(c1)CCO2.c1ccc2c(c1)OCCO2
InChIInChI=1S/C12H17NO.C12H17N.C12H16.C11H14FNO.C11H21N3O.C11H16N2.C11H15NO2.C11H15NO.C11H15N.C10H12Cl2N2.C10H13NO.C10H19N.C9H18N2O.C9H17N.C8H8O2.C8H8O.C7H14N2O.2C7H16N2.C6H10N2.C6H13NO2S.C6H13NO.2C4H9NS/c1-2-4-12(5-3-1)6-7-13-8-10-14-11-9-13;1-2-4-11(5-3-1)10-12-6-8-13-9-7-12;1-3-7-11(8-4-1)12-9-5-2-6-10-12;12-9-2-1-3-11(8-9)14-10-4-6-13-7-5-10;15-11(14-6-2-1-3-7-14)10-13-8-4-12-5-9-13;1-2-4-11(5-3-1)10-13-8-6-12-7-9-13;1-2-4-11(5-3-1)14-10-12-6-8-13-9-7-12;1-2-4-11(5-3-1)10-12-6-8-13-9-7-12;1-3-7-11(8-4-1)12-9-5-2-6-10-12;11-8-5-9(12)7-10(6-8)14-3-1-13-2-4-14;1-2-4-10(5-3-1)11-6-8-12-9-7-11;1-2-5-10(6-3-1)7-4-8-11-9-10;1-3-10-4-2-9(1)11-5-7-12-8-6-11;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-7(3-1)5-6-9-8;1-7(10)9-5-2-3-8-4-6-9;2*1-7(2)9-5-3-8-4-6-9;7-5-6-1-3-8-4-2-6;1-10(8,9)6-2-4-7-5-3-6;1-5-3-7-4-6(2)8-5;2*1-3-6-4-2-5-1/h1-5H,6-11H2;1-5,12-13H,6-10H2;1,3-4,7-8,12H,2,5-6,9-10H2;1-3,8,10,13H,4-7H2;12H,1-10H2;1-5,12H,6-10H2;1-5H,6-10H2;1-5H,6-10H2;1,3-4,7-8H,2,5-6,9-10H2;5-7,13H,1-4H2;1-5H,6-9H2;11H,1-9H2;9-10H,1-8H2;8-10H,1-7H2;1-4H,5-6H2;1-4H,5-6H2;8H,2-6H2,1H3;2*7-8H,3-6H2,1-2H3;6,8H,1-4H2;6-7H,2-5H2,1H3;5-7H,3-4H2,1-2H3;2*5H,1-4H2
InChIKeyUXWYHLSLQYBLCE-UHFFFAOYSA-N
MW3748.37 g/mol
LogP29.10
Rot. Bonds24

About 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;2-azaspiro[5.5]undecane;4-benzylmorpholine;1-benzylpiperazine;4-benzylpiperidine;cyclohexylbenzene;1-(1,4-diazepan-1-yl)ethanone;1-(3,5-dichlorophenyl)piperazine;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,6-dimethylmorpholine;4-(3-fluorophenoxy)piperidine;4-methylsulfonylpiperidine;4-(phenoxymethyl)morpholine;4-(2-phenylethyl)morpholine;4-phenylmorpholine;1-phenylpiperidine;2-piperazin-1-yl-1-piperidin-1-ylethanone;piperidine-4-carbonitrile;4-piperidin-4-ylmorpholine;bis(1-propan-2-ylpiperazine);thiomorpholine

1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;2-azaspiro[5.5]undecane;4-benzylmorpholine;1-benzylpiperazine;4-benzylpiperidine;cyclohexylbenzene;1-(1,4-diazepan-1-yl)ethanone;1-(3,5-dichlorophenyl)piperazine;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,6-dimethylmorpholine;4-(3-fluorophenoxy)piperidine;4-methylsulfonylpiperidine;4-(phenoxymethyl)morpholine;4-(2-phenylethyl)morpholine;4-phenylmorpholine;1-phenylpiperidine;2-piperazin-1-yl-1-piperidin-1-ylethanone;piperidine-4-carbonitrile;4-piperidin-4-ylmorpholine;bis(1-propan-2-ylpiperazine);thiomorpholine (PubChem CID 161224109) has the molecular formula C213H341Cl2FN30O15S3 and a molecular weight of 3748.37 g/mol. Its IUPAC name is 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;2-azaspiro[5.5]undecane;4-benzylmorpholine;1-benzylpiperazine;4-benzylpiperidine;cyclohexylbenzene;1-(1,4-diazepan-1-yl)ethanone;1-(3,5-dichlorophenyl)piperazine;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,6-dimethylmorpholine;4-(3-fluorophenoxy)piperidine;4-methylsulfonylpiperidine;4-(phenoxymethyl)morpholine;4-(2-phenylethyl)morpholine;4-phenylmorpholine;1-phenylpiperidine;2-piperazin-1-yl-1-piperidin-1-ylethanone;piperidine-4-carbonitrile;4-piperidin-4-ylmorpholine;bis(1-propan-2-ylpiperazine);thiomorpholine.

Molecular Properties

Compound Name1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;2-azaspiro[5.5]undecane;4-benzylmorpholine;1-benzylpiperazine;4-benzylpiperidine;cyclohexylbenzene;1-(1,4-diazepan-1-yl)ethanone;1-(3,5-dichlorophenyl)piperazine;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,6-dimethylmorpholine;4-(3-fluorophenoxy)piperidine;4-methylsulfonylpiperidine;4-(phenoxymethyl)morpholine;4-(2-phenylethyl)morpholine;4-phenylmorpholine;1-phenylpiperidine;2-piperazin-1-yl-1-piperidin-1-ylethanone;piperidine-4-carbonitrile;4-piperidin-4-ylmorpholine;bis(1-propan-2-ylpiperazine);thiomorpholine
PubChem CID161224109
Molecular FormulaC213H341Cl2FN30O15S3
Molecular Weight3748.37 g/mol
Exact Mass3744.54
IUPAC Name1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;2-azaspiro[5.5]undecane;4-benzylmorpholine;1-benzylpiperazine;4-benzylpiperidine;cyclohexylbenzene;1-(1,4-diazepan-1-yl)ethanone;1-(3,5-dichlorophenyl)piperazine;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,6-dimethylmorpholine;4-(3-fluorophenoxy)piperidine;4-methylsulfonylpiperidine;4-(phenoxymethyl)morpholine;4-(2-phenylethyl)morpholine;4-phenylmorpholine;1-phenylpiperidine;2-piperazin-1-yl-1-piperidin-1-ylethanone;piperidine-4-carbonitrile;4-piperidin-4-ylmorpholine;bis(1-propan-2-ylpiperazine);thiomorpholine
SMILESC1CC(N2CCOCC2)CCN1.C1CCC2(CC1)CCCNC2.C1CCC2NCCCC2C1.C1CSCCN1.C1CSCCN1.CC(=O)N1CCCNCC1.CC(C)N1CCNCC1.CC(C)N1CCNCC1.CC1CNCC(C)O1.CS(=O)(=O)C1CCNCC1.Clc1cc(Cl)cc(N2CCNCC2)c1.Fc1cccc(OC2CCNCC2)c1.N#CC1CCNCC1.O=C(CN1CCNCC1)N1CCCCC1.c1ccc(C2CCCCC2)cc1.c1ccc(CC2CCNCC2)cc1.c1ccc(CCN2CCOCC2)cc1.c1ccc(CN2CCNCC2)cc1.c1ccc(CN2CCOCC2)cc1.c1ccc(N2CCCCC2)cc1.c1ccc(N2CCOCC2)cc1.c1ccc(OCN2CCOCC2)cc1.c1ccc2c(c1)CCO2.c1ccc2c(c1)OCCO2
InChIInChI=1S/C12H17NO.C12H17N.C12H16.C11H14FNO.C11H21N3O.C11H16N2.C11H15NO2.C11H15NO.C11H15N.C10H12Cl2N2.C10H13NO.C10H19N.C9H18N2O.C9H17N.C8H8O2.C8H8O.C7H14N2O.2C7H16N2.C6H10N2.C6H13NO2S.C6H13NO.2C4H9NS/c1-2-4-12(5-3-1)6-7-13-8-10-14-11-9-13;1-2-4-11(5-3-1)10-12-6-8-13-9-7-12;1-3-7-11(8-4-1)12-9-5-2-6-10-12;12-9-2-1-3-11(8-9)14-10-4-6-13-7-5-10;15-11(14-6-2-1-3-7-14)10-13-8-4-12-5-9-13;1-2-4-11(5-3-1)10-13-8-6-12-7-9-13;1-2-4-11(5-3-1)14-10-12-6-8-13-9-7-12;1-2-4-11(5-3-1)10-12-6-8-13-9-7-12;1-3-7-11(8-4-1)12-9-5-2-6-10-12;11-8-5-9(12)7-10(6-8)14-3-1-13-2-4-14;1-2-4-10(5-3-1)11-6-8-12-9-7-11;1-2-5-10(6-3-1)7-4-8-11-9-10;1-3-10-4-2-9(1)11-5-7-12-8-6-11;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-7(3-1)5-6-9-8;1-7(10)9-5-2-3-8-4-6-9;2*1-7(2)9-5-3-8-4-6-9;7-5-6-1-3-8-4-2-6;1-10(8,9)6-2-4-7-5-3-6;1-5-3-7-4-6(2)8-5;2*1-3-6-4-2-5-1/h1-5H,6-11H2;1-5,12-13H,6-10H2;1,3-4,7-8,12H,2,5-6,9-10H2;1-3,8,10,13H,4-7H2;12H,1-10H2;1-5,12H,6-10H2;1-5H,6-10H2;1-5H,6-10H2;1,3-4,7-8H,2,5-6,9-10H2;5-7,13H,1-4H2;1-5H,6-9H2;11H,1-9H2;9-10H,1-8H2;8-10H,1-7H2;1-4H,5-6H2;1-4H,5-6H2;8H,2-6H2,1H3;2*7-8H,3-6H2,1-2H3;6,8H,1-4H2;6-7H,2-5H2,1H3;5-7H,3-4H2,1-2H3;2*5H,1-4H2
InChIKeyUXWYHLSLQYBLCE-UHFFFAOYSA-N
XLogP29.10
TPSA428.20 Ų
H-Bond Donors16
H-Bond Acceptors45
Rotatable Bonds24
Heavy Atoms264
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003748.37
LogP ≤ 529.10
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1045

Analyze 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;2-azaspiro[5.5]undecane;4-benzylmorpholine;1-benzylpiperazine;4-benzylpiperidine;cyclohexylbenzene;1-(1,4-diazepan-1-yl)ethanone;1-(3,5-dichlorophenyl)piperazine;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,6-dimethylmorpholine;4-(3-fluorophenoxy)piperidine;4-methylsulfonylpiperidine;4-(phenoxymethyl)morpholine;4-(2-phenylethyl)morpholine;4-phenylmorpholine;1-phenylpiperidine;2-piperazin-1-yl-1-piperidin-1-ylethanone;piperidine-4-carbonitrile;4-piperidin-4-ylmorpholine;bis(1-propan-2-ylpiperazine);thiomorpholine with MolForge

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Related Compounds

1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;3-azaspiro[5.5]undecane;bis(1-benzylpiperidine);4-benzylpiperidine;cyclohexylbenzene;2,3-dihydro-1H-indene;2,6-dimethylmorpholine;4-ethynylpiperidine;1-(phenoxymethyl)piperidine;1-(2-phenylethyl)piperidine;bis(1-phenylpiperidine);2-piperazin-1-yl-1-piperidin-1-ylethanone;bis(piperidine);4-piperidin-4-ylmorpholine;1-propan-2-ylpiperazine
CID 159978913
1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;3-azabicyclo[3.2.1]octane;3-azaspiro[5.5]undecane;azepane;1-benzyl-1,4-diazepane;1-benzylpiperazine;N,N-diethylpiperidin-4-amine;bis(2,3-dihydro-1-benzofuran);3,4-dihydro-2H-chromene;2,6-dimethylmorpholine;N,N-dimethylpiperidine-4-carboxamide;4-ethynylpiperidine;3-methylpiperidine;2-methyl-N-piperidin-4-ylpropanamide;phenoxathiine;2-piperazin-1-yl-1-piperidin-1-ylethanone;piperidine;1-piperidin-4-ylethanone;bis(1-piperidin-4-ylpiperidine);1-propan-2-ylpiperazine;5,6,7,8-tetrahydroimidazo[1,2-a]pyridine;1,2,3,4-tetrahydroquinoline
CID 160994090
1-benzyl-4-methylpiperazine;4-benzyl-1-methylpiperidine;methane;1-methylazepane;1-methyl-2,3-dihydroindole;2-methyl-3,4-dihydro-1H-isoquinoline;1-methyl-3,4-dihydro-2H-quinoline;1-methyl-3-phenoxypiperidine;1-methyl-4-phenoxypiperidine;1-methyl-4-phenylpiperazine;1-methyl-3-phenylpiperidine;1-methyl-4-phenylpiperidine;1-methyl-3-phenylpyrrolidine;1-(4-methylpiperazin-1-yl)ethanone;1-methylpiperidine;(1-methylpiperidin-4-yl)-morpholin-4-ylmethanone;N-(1-methylpiperidin-3-yl)pyridin-4-amine;1-methylpyrrolidine;1-methyl-2,3,4,5-tetrahydro-1-benzazepine;2-methyl-1,3,4,5-tetrahydro-2-benzazepine;3-oxabicyclo[3.2.1]octan-8-yl(piperidin-4-yl)methanone;1-phenyl-1,4-diazepane
CID 161312202
2-(4-cyclohexylpiperazin-1-yl)-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;1-[4-(2-methoxyethyl)piperazin-1-yl]-2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;N-[2-[4-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)acetyl]piperazin-1-yl]ethyl]methanesulfonamide;2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-1-(4-methylpiperazin-1-yl)ethanone;1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(4-phenylpiperazin-1-yl)ethanone;1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(4-propan-2-ylpiperazin-1-yl)ethanone
CID 158169974
4-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;4-N-(1H-indol-4-yl)-5-methyl-2-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine;4-N-(1H-indol-4-yl)-5-methyl-2-N-[4-(piperazin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;2-methyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
CID 159720817
2-(4-benzylpiperazin-1-yl)-1-(1,4-diazepan-1-yl)ethanone;dihydrochloride
CID 119414859
15-[2-(4-benzylpiperidin-1-yl)acetyl]-21-chloro-2,9,12-trioxa-15,18-diazatricyclo[17.4.0.03,8]tricosa-1(19),3,5,7,20,22-hexaen-17-one
CID 133068008
1-(4-acetylpiperazin-1-yl)-4-methylpentan-1-one;1-chloro-4-(3-methylbutyl)benzene;1-(3,5-dimethylpiperazin-1-yl)-4-methylpentan-1-one;1-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methylpentan-1-one;1-fluoro-4-(3-methylbutyl)benzene;3-methylbutylbenzene;3-methylbutylcyclohexane;3-methylbutylcyclopentane;1-(3-methylbutyl)piperidin-2-one;1-(3-methylbutyl)pyrrolidine;4-(3-methylbutyl)thiomorpholine;5-(3-methylbutyl)-2-(trifluoromethyl)pyridine;4-(5-methylhex-1-en-2-yl)-1,4-thiazinane 1-oxide;1-methyl-4-(3-methylbutyl)piperazine;2-methyl-5-(3-methylbutyl)pyridine;4-(4-methylpentanoyl)piperazin-2-one;4-methyl-1-piperazin-1-ylpentan-1-one;4-methyl-1-(4-propan-2-ylpiperazin-1-yl)pentan-1-one;4-methyl-1-pyrrolidin-1-ylpentan-1-one;N,N,4-trimethylpentanamide
CID 161323590
1'-[2-[1-(2-phenylethyl)piperidin-4-yl]acetyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
CID 110065503
1-(azepan-1-yl)-2-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]ethanone
CID 60502254
2-(1,3-benzodioxol-5-yl)-1-(5-benzylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)ethanone
CID 110066450
aziridine;1-benzhydrylpiperazine;1-butylpiperazine;1-(4-chlorophenyl)-N-methylpropan-2-amine;1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine;(1S,9S,13S)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;furan-2-yl(piperazin-1-yl)methanone;(2S)-N-naphthalen-2-ylpyrrolidine-2-carboxamide;1-(2-phenoxyethoxy)-3-(propan-2-ylamino)propan-2-ol;(1S,4R)-N-(2-phenylethyl)bicyclo[2.2.1]heptan-2-amine;(2R)-1-phenyl-N-(3-phenylpropyl)propan-2-amine;1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one;piperidine;N-piperidin-4-ylidenehydroxylamine;piperidin-2-ylmethanol;piperidin-4-ylmethanol;1-pyridin-3-yl-N-(pyridin-3-ylmethyl)methanamine;thiomorpholine
CID 161186785

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;2-azaspiro[5.5]undecane;4-benzylmorpholine;1-benzylpiperazine;4-benzylpiperidine;cyclohexylbenzene;1-(1,4-diazepan-1-yl)ethanone;1-(3,5-dichlorophenyl)piperazine;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,6-dimethylmorpholine;4-(3-fluorophenoxy)piperidine;4-methylsulfonylpiperidine;4-(phenoxymethyl)morpholine;4-(2-phenylethyl)morpholine;4-phenylmorpholine;1-phenylpiperidine;2-piperazin-1-yl-1-piperidin-1-ylethanone;piperidine-4-carbonitrile;4-piperidin-4-ylmorpholine;bis(1-propan-2-ylpiperazine);thiomorpholine?
The IUPAC name of 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;2-azaspiro[5.5]undecane;4-benzylmorpholine;1-benzylpiperazine;4-benzylpiperidine;cyclohexylbenzene;1-(1,4-diazepan-1-yl)ethanone;1-(3,5-dichlorophenyl)piperazine;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,6-dimethylmorpholine;4-(3-fluorophenoxy)piperidine;4-methylsulfonylpiperidine;4-(phenoxymethyl)morpholine;4-(2-phenylethyl)morpholine;4-phenylmorpholine;1-phenylpiperidine;2-piperazin-1-yl-1-piperidin-1-ylethanone;piperidine-4-carbonitrile;4-piperidin-4-ylmorpholine;bis(1-propan-2-ylpiperazine);thiomorpholine (CID 161224109) is 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;2-azaspiro[5.5]undecane;4-benzylmorpholine;1-benzylpiperazine;4-benzylpiperidine;cyclohexylbenzene;1-(1,4-diazepan-1-yl)ethanone;1-(3,5-dichlorophenyl)piperazine;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,6-dimethylmorpholine;4-(3-fluorophenoxy)piperidine;4-methylsulfonylpiperidine;4-(phenoxymethyl)morpholine;4-(2-phenylethyl)morpholine;4-phenylmorpholine;1-phenylpiperidine;2-piperazin-1-yl-1-piperidin-1-ylethanone;piperidine-4-carbonitrile;4-piperidin-4-ylmorpholine;bis(1-propan-2-ylpiperazine);thiomorpholine.
What is the SMILES notation for 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;2-azaspiro[5.5]undecane;4-benzylmorpholine;1-benzylpiperazine;4-benzylpiperidine;cyclohexylbenzene;1-(1,4-diazepan-1-yl)ethanone;1-(3,5-dichlorophenyl)piperazine;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,6-dimethylmorpholine;4-(3-fluorophenoxy)piperidine;4-methylsulfonylpiperidine;4-(phenoxymethyl)morpholine;4-(2-phenylethyl)morpholine;4-phenylmorpholine;1-phenylpiperidine;2-piperazin-1-yl-1-piperidin-1-ylethanone;piperidine-4-carbonitrile;4-piperidin-4-ylmorpholine;bis(1-propan-2-ylpiperazine);thiomorpholine?
The canonical SMILES for 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;2-azaspiro[5.5]undecane;4-benzylmorpholine;1-benzylpiperazine;4-benzylpiperidine;cyclohexylbenzene;1-(1,4-diazepan-1-yl)ethanone;1-(3,5-dichlorophenyl)piperazine;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,6-dimethylmorpholine;4-(3-fluorophenoxy)piperidine;4-methylsulfonylpiperidine;4-(phenoxymethyl)morpholine;4-(2-phenylethyl)morpholine;4-phenylmorpholine;1-phenylpiperidine;2-piperazin-1-yl-1-piperidin-1-ylethanone;piperidine-4-carbonitrile;4-piperidin-4-ylmorpholine;bis(1-propan-2-ylpiperazine);thiomorpholine is C1CC(N2CCOCC2)CCN1.C1CCC2(CC1)CCCNC2.C1CCC2NCCCC2C1.C1CSCCN1.C1CSCCN1.CC(=O)N1CCCNCC1.CC(C)N1CCNCC1.CC(C)N1CCNCC1.CC1CNCC(C)O1.CS(=O)(=O)C1CCNCC1.Clc1cc(Cl)cc(N2CCNCC2)c1.Fc1cccc(OC2CCNCC2)c1.N#CC1CCNCC1.O=C(CN1CCNCC1)N1CCCCC1.c1ccc(C2CCCCC2)cc1.c1ccc(CC2CCNCC2)cc1.c1ccc(CCN2CCOCC2)cc1.c1ccc(CN2CCNCC2)cc1.c1ccc(CN2CCOCC2)cc1.c1ccc(N2CCCCC2)cc1.c1ccc(N2CCOCC2)cc1.c1ccc(OCN2CCOCC2)cc1.c1ccc2c(c1)CCO2.c1ccc2c(c1)OCCO2.
What is the InChIKey of 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;2-azaspiro[5.5]undecane;4-benzylmorpholine;1-benzylpiperazine;4-benzylpiperidine;cyclohexylbenzene;1-(1,4-diazepan-1-yl)ethanone;1-(3,5-dichlorophenyl)piperazine;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,6-dimethylmorpholine;4-(3-fluorophenoxy)piperidine;4-methylsulfonylpiperidine;4-(phenoxymethyl)morpholine;4-(2-phenylethyl)morpholine;4-phenylmorpholine;1-phenylpiperidine;2-piperazin-1-yl-1-piperidin-1-ylethanone;piperidine-4-carbonitrile;4-piperidin-4-ylmorpholine;bis(1-propan-2-ylpiperazine);thiomorpholine?
The InChIKey is UXWYHLSLQYBLCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO.C12H17N.C12H16.C11H14FNO.C11H21N3O.C11H16N2.C11H15NO2.C11H15NO.C11H15N.C10H12Cl2N2.C10H13NO.C10H19N.C9H18N2O.C9H17N.C8H8O2.C8H8O.C7H14N2O.2C7H16N2.C6H10N2.C6H13NO2S.C6H13NO.2C4H9NS/c1-2-4-12(5-3-1)6-7-13-8-10-14-11-9-13;1-2-4-11(5-3-1)10-12-6-8-13-9-7-12;1-3-7-11(8-4-1)12-9-5-2-6-10-12;12-9-2-1-3-11(8-9)14-10-4-6-13-7-5-10;15-11(14-6-2-1-3-7-14)10-13-8-4-12-5-9-13;1-2-4-11(5-3-1)10-13-8-6-12-7-9-13;1-2-4-11(5-3-1)14-10-12-6-8-13-9-7-12;1-2-4-11(5-3-1)10-12-6-8-13-9-7-12;1-3-7-11(8-4-1)12-9-5-2-6-10-12;11-8-5-9(12)7-10(6-8)14-3-1-13-2-4-14;1-2-4-10(5-3-1)11-6-8-12-9-7-11;1-2-5-10(6-3-1)7-4-8-11-9-10;1-3-10-4-2-9(1)11-5-7-12-8-6-11;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-7(3-1)5-6-9-8;1-7(10)9-5-2-3-8-4-6-9;2*1-7(2)9-5-3-8-4-6-9;7-5-6-1-3-8-4-2-6;1-10(8,9)6-2-4-7-5-3-6;1-5-3-7-4-6(2)8-5;2*1-3-6-4-2-5-1/h1-5H,6-11H2;1-5,12-13H,6-10H2;1,3-4,7-8,12H,2,5-6,9-10H2;1-3,8,10,13H,4-7H2;12H,1-10H2;1-5,12H,6-10H2;1-5H,6-10H2;1-5H,6-10H2;1,3-4,7-8H,2,5-6,9-10H2;5-7,13H,1-4H2;1-5H,6-9H2;11H,1-9H2;9-10H,1-8H2;8-10H,1-7H2;1-4H,5-6H2;1-4H,5-6H2;8H,2-6H2,1H3;2*7-8H,3-6H2,1-2H3;6,8H,1-4H2;6-7H,2-5H2,1H3;5-7H,3-4H2,1-2H3;2*5H,1-4H2.
What are the key properties of 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;2-azaspiro[5.5]undecane;4-benzylmorpholine;1-benzylpiperazine;4-benzylpiperidine;cyclohexylbenzene;1-(1,4-diazepan-1-yl)ethanone;1-(3,5-dichlorophenyl)piperazine;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,6-dimethylmorpholine;4-(3-fluorophenoxy)piperidine;4-methylsulfonylpiperidine;4-(phenoxymethyl)morpholine;4-(2-phenylethyl)morpholine;4-phenylmorpholine;1-phenylpiperidine;2-piperazin-1-yl-1-piperidin-1-ylethanone;piperidine-4-carbonitrile;4-piperidin-4-ylmorpholine;bis(1-propan-2-ylpiperazine);thiomorpholine?
1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;2-azaspiro[5.5]undecane;4-benzylmorpholine;1-benzylpiperazine;4-benzylpiperidine;cyclohexylbenzene;1-(1,4-diazepan-1-yl)ethanone;1-(3,5-dichlorophenyl)piperazine;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,6-dimethylmorpholine;4-(3-fluorophenoxy)piperidine;4-methylsulfonylpiperidine;4-(phenoxymethyl)morpholine;4-(2-phenylethyl)morpholine;4-phenylmorpholine;1-phenylpiperidine;2-piperazin-1-yl-1-piperidin-1-ylethanone;piperidine-4-carbonitrile;4-piperidin-4-ylmorpholine;bis(1-propan-2-ylpiperazine);thiomorpholine has a molecular weight of 3748.37 g/mol, XLogP of 29.10, 24 rotatable bonds, 16 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;2-azaspiro[5.5]undecane;4-benzylmorpholine;1-benzylpiperazine;4-benzylpiperidine;cyclohexylbenzene;1-(1,4-diazepan-1-yl)ethanone;1-(3,5-dichlorophenyl)piperazine;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,6-dimethylmorpholine;4-(3-fluorophenoxy)piperidine;4-methylsulfonylpiperidine;4-(phenoxymethyl)morpholine;4-(2-phenylethyl)morpholine;4-phenylmorpholine;1-phenylpiperidine;2-piperazin-1-yl-1-piperidin-1-ylethanone;piperidine-4-carbonitrile;4-piperidin-4-ylmorpholine;bis(1-propan-2-ylpiperazine);thiomorpholine is sourced from PubChem (CID 161224109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).