1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;3-azaspiro[5.5]undecane;bis(3-(2-chloro-4-fluorophenoxy)piperidine);1-[1-(4-chlorophenyl)ethyl]piperazine;1-[3-chloro-5-(trifluoromethyl)phenyl]piperazine;cyclohexylmethylbenzene;1-(1,4-diazepan-1-yl)ethanone;1-(3,5-dichlorophenyl)piperazine;4-(3-fluorophenoxy)piperidine;1-(3-fluorophenyl)pyrrolidine;3-methylpiperazin-2-one;4-methylsulfonylpiperidine;2-piperazin-1-ylpyrazine

C134H196Cl6F7N21O7S — CID 159971734

IUPAC1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;3-azaspiro[5.5]undecane;bis(3-(2-chloro-4-fluorophenoxy)piperidine);1-[1-(4-chlorophenyl)ethyl]piperazine;1-[3-chloro-5-(trifluoromethyl)phenyl]piperazine;cyclohexylmethylbenzene;1-(1,4-diazepan-1-yl)ethanone;1-(3,5-dichlorophenyl)piperazine;4-(3-fluorophenoxy)piperidine;1-(3-fluorophenyl)pyrrolidine;3-methylpiperazin-2-one;4-methylsulfonylpiperidine;2-piperazin-1-ylpyrazine
SMILESC1CCC2(CC1)CCNCC2.C1CCC2NCCCC2C1.CC(=O)N1CCCNCC1.CC(c1ccc(Cl)cc1)N1CCNCC1.CC1NCCNC1=O.CS(=O)(=O)C1CCNCC1.Clc1cc(Cl)cc(N2CCNCC2)c1.FC(F)(F)c1cc(Cl)cc(N2CCNCC2)c1.Fc1ccc(OC2CCCNC2)c(Cl)c1.Fc1ccc(OC2CCCNC2)c(Cl)c1.Fc1cccc(N2CCCC2)c1.Fc1cccc(OC2CCNCC2)c1.c1ccc(CC2CCCCC2)cc1.c1cnc(N2CCNCC2)cn1
InChIInChI=1S/C13H18.C12H17ClN2.C11H12ClF3N2.2C11H13ClFNO.C11H14FNO.C10H12Cl2N2.C10H12FN.C10H19N.C9H17N.C8H12N4.C7H14N2O.C6H13NO2S.C5H10N2O/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-10(15-8-6-14-7-9-15)11-2-4-12(13)5-3-11;12-9-5-8(11(13,14)15)6-10(7-9)17-3-1-16-2-4-17;2*12-10-6-8(13)3-4-11(10)15-9-2-1-5-14-7-9;12-9-2-1-3-11(8-9)14-10-4-6-13-7-5-10;11-8-5-9(12)7-10(6-8)14-3-1-13-2-4-14;11-9-4-3-5-10(8-9)12-6-1-2-7-12;1-2-4-10(5-3-1)6-8-11-9-7-10;1-2-6-9-8(4-1)5-3-7-10-9;1-2-11-8(7-10-1)12-5-3-9-4-6-12;1-7(10)9-5-2-3-8-4-6-9;1-10(8,9)6-2-4-7-5-3-6;1-4-5(8)7-3-2-6-4/h1,3-4,7-8,13H,2,5-6,9-11H2;2-5,10,14H,6-9H2,1H3;5-7,16H,1-4H2;2*3-4,6,9,14H,1-2,5,7H2;1-3,8,10,13H,4-7H2;5-7,13H,1-4H2;3-5,8H,1-2,6-7H2;11H,1-9H2;8-10H,1-7H2;1-2,7,9H,3-6H2;8H,2-6H2,1H3;6-7H,2-5H2,1H3;4,6H,2-3H2,1H3,(H,7,8)
InChIKeyOEQCUQVIYLJVEX-UHFFFAOYSA-N
MW2590.95 g/mol
LogP23.73
Rot. Bonds15

About 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;3-azaspiro[5.5]undecane;bis(3-(2-chloro-4-fluorophenoxy)piperidine);1-[1-(4-chlorophenyl)ethyl]piperazine;1-[3-chloro-5-(trifluoromethyl)phenyl]piperazine;cyclohexylmethylbenzene;1-(1,4-diazepan-1-yl)ethanone;1-(3,5-dichlorophenyl)piperazine;4-(3-fluorophenoxy)piperidine;1-(3-fluorophenyl)pyrrolidine;3-methylpiperazin-2-one;4-methylsulfonylpiperidine;2-piperazin-1-ylpyrazine

1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;3-azaspiro[5.5]undecane;bis(3-(2-chloro-4-fluorophenoxy)piperidine);1-[1-(4-chlorophenyl)ethyl]piperazine;1-[3-chloro-5-(trifluoromethyl)phenyl]piperazine;cyclohexylmethylbenzene;1-(1,4-diazepan-1-yl)ethanone;1-(3,5-dichlorophenyl)piperazine;4-(3-fluorophenoxy)piperidine;1-(3-fluorophenyl)pyrrolidine;3-methylpiperazin-2-one;4-methylsulfonylpiperidine;2-piperazin-1-ylpyrazine (PubChem CID 159971734) has the molecular formula C134H196Cl6F7N21O7S and a molecular weight of 2590.95 g/mol. Its IUPAC name is 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;3-azaspiro[5.5]undecane;bis(3-(2-chloro-4-fluorophenoxy)piperidine);1-[1-(4-chlorophenyl)ethyl]piperazine;1-[3-chloro-5-(trifluoromethyl)phenyl]piperazine;cyclohexylmethylbenzene;1-(1,4-diazepan-1-yl)ethanone;1-(3,5-dichlorophenyl)piperazine;4-(3-fluorophenoxy)piperidine;1-(3-fluorophenyl)pyrrolidine;3-methylpiperazin-2-one;4-methylsulfonylpiperidine;2-piperazin-1-ylpyrazine.

Molecular Properties

Compound Name1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;3-azaspiro[5.5]undecane;bis(3-(2-chloro-4-fluorophenoxy)piperidine);1-[1-(4-chlorophenyl)ethyl]piperazine;1-[3-chloro-5-(trifluoromethyl)phenyl]piperazine;cyclohexylmethylbenzene;1-(1,4-diazepan-1-yl)ethanone;1-(3,5-dichlorophenyl)piperazine;4-(3-fluorophenoxy)piperidine;1-(3-fluorophenyl)pyrrolidine;3-methylpiperazin-2-one;4-methylsulfonylpiperidine;2-piperazin-1-ylpyrazine
PubChem CID159971734
Molecular FormulaC134H196Cl6F7N21O7S
Molecular Weight2590.95 g/mol
Exact Mass2586.34
IUPAC Name1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;3-azaspiro[5.5]undecane;bis(3-(2-chloro-4-fluorophenoxy)piperidine);1-[1-(4-chlorophenyl)ethyl]piperazine;1-[3-chloro-5-(trifluoromethyl)phenyl]piperazine;cyclohexylmethylbenzene;1-(1,4-diazepan-1-yl)ethanone;1-(3,5-dichlorophenyl)piperazine;4-(3-fluorophenoxy)piperidine;1-(3-fluorophenyl)pyrrolidine;3-methylpiperazin-2-one;4-methylsulfonylpiperidine;2-piperazin-1-ylpyrazine
SMILESC1CCC2(CC1)CCNCC2.C1CCC2NCCCC2C1.CC(=O)N1CCCNCC1.CC(c1ccc(Cl)cc1)N1CCNCC1.CC1NCCNC1=O.CS(=O)(=O)C1CCNCC1.Clc1cc(Cl)cc(N2CCNCC2)c1.FC(F)(F)c1cc(Cl)cc(N2CCNCC2)c1.Fc1ccc(OC2CCCNC2)c(Cl)c1.Fc1ccc(OC2CCCNC2)c(Cl)c1.Fc1cccc(N2CCCC2)c1.Fc1cccc(OC2CCNCC2)c1.c1ccc(CC2CCCCC2)cc1.c1cnc(N2CCNCC2)cn1
InChIInChI=1S/C13H18.C12H17ClN2.C11H12ClF3N2.2C11H13ClFNO.C11H14FNO.C10H12Cl2N2.C10H12FN.C10H19N.C9H17N.C8H12N4.C7H14N2O.C6H13NO2S.C5H10N2O/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-10(15-8-6-14-7-9-15)11-2-4-12(13)5-3-11;12-9-5-8(11(13,14)15)6-10(7-9)17-3-1-16-2-4-17;2*12-10-6-8(13)3-4-11(10)15-9-2-1-5-14-7-9;12-9-2-1-3-11(8-9)14-10-4-6-13-7-5-10;11-8-5-9(12)7-10(6-8)14-3-1-13-2-4-14;11-9-4-3-5-10(8-9)12-6-1-2-7-12;1-2-4-10(5-3-1)6-8-11-9-7-10;1-2-6-9-8(4-1)5-3-7-10-9;1-2-11-8(7-10-1)12-5-3-9-4-6-12;1-7(10)9-5-2-3-8-4-6-9;1-10(8,9)6-2-4-7-5-3-6;1-4-5(8)7-3-2-6-4/h1,3-4,7-8,13H,2,5-6,9-11H2;2-5,10,14H,6-9H2,1H3;5-7,16H,1-4H2;2*3-4,6,9,14H,1-2,5,7H2;1-3,8,10,13H,4-7H2;5-7,13H,1-4H2;3-5,8H,1-2,6-7H2;11H,1-9H2;8-10H,1-7H2;1-2,7,9H,3-6H2;8H,2-6H2,1H3;6-7H,2-5H2,1H3;4,6H,2-3H2,1H3,(H,7,8)
InChIKeyOEQCUQVIYLJVEX-UHFFFAOYSA-N
XLogP23.73
TPSA297.58 Ų
H-Bond Donors13
H-Bond Acceptors26
Rotatable Bonds15
Heavy Atoms176
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002590.95
LogP ≤ 523.73
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1026

Analyze 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;3-azaspiro[5.5]undecane;bis(3-(2-chloro-4-fluorophenoxy)piperidine);1-[1-(4-chlorophenyl)ethyl]piperazine;1-[3-chloro-5-(trifluoromethyl)phenyl]piperazine;cyclohexylmethylbenzene;1-(1,4-diazepan-1-yl)ethanone;1-(3,5-dichlorophenyl)piperazine;4-(3-fluorophenoxy)piperidine;1-(3-fluorophenyl)pyrrolidine;3-methylpiperazin-2-one;4-methylsulfonylpiperidine;2-piperazin-1-ylpyrazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;3-azaspiro[5.5]undecane;bis(3-(2-chloro-4-fluorophenoxy)piperidine);1-[1-(4-chlorophenyl)ethyl]piperazine;1-[3-chloro-5-(trifluoromethyl)phenyl]piperazine;cyclohexylmethylbenzene;1-(1,4-diazepan-1-yl)ethanone;1-(3,5-dichlorophenyl)piperazine;4-(3-fluorophenoxy)piperidine;1-(3-fluorophenyl)pyrrolidine;3-methylpiperazin-2-one;4-methylsulfonylpiperidine;2-piperazin-1-ylpyrazine?
The IUPAC name of 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;3-azaspiro[5.5]undecane;bis(3-(2-chloro-4-fluorophenoxy)piperidine);1-[1-(4-chlorophenyl)ethyl]piperazine;1-[3-chloro-5-(trifluoromethyl)phenyl]piperazine;cyclohexylmethylbenzene;1-(1,4-diazepan-1-yl)ethanone;1-(3,5-dichlorophenyl)piperazine;4-(3-fluorophenoxy)piperidine;1-(3-fluorophenyl)pyrrolidine;3-methylpiperazin-2-one;4-methylsulfonylpiperidine;2-piperazin-1-ylpyrazine (CID 159971734) is 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;3-azaspiro[5.5]undecane;bis(3-(2-chloro-4-fluorophenoxy)piperidine);1-[1-(4-chlorophenyl)ethyl]piperazine;1-[3-chloro-5-(trifluoromethyl)phenyl]piperazine;cyclohexylmethylbenzene;1-(1,4-diazepan-1-yl)ethanone;1-(3,5-dichlorophenyl)piperazine;4-(3-fluorophenoxy)piperidine;1-(3-fluorophenyl)pyrrolidine;3-methylpiperazin-2-one;4-methylsulfonylpiperidine;2-piperazin-1-ylpyrazine.
What is the SMILES notation for 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;3-azaspiro[5.5]undecane;bis(3-(2-chloro-4-fluorophenoxy)piperidine);1-[1-(4-chlorophenyl)ethyl]piperazine;1-[3-chloro-5-(trifluoromethyl)phenyl]piperazine;cyclohexylmethylbenzene;1-(1,4-diazepan-1-yl)ethanone;1-(3,5-dichlorophenyl)piperazine;4-(3-fluorophenoxy)piperidine;1-(3-fluorophenyl)pyrrolidine;3-methylpiperazin-2-one;4-methylsulfonylpiperidine;2-piperazin-1-ylpyrazine?
The canonical SMILES for 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;3-azaspiro[5.5]undecane;bis(3-(2-chloro-4-fluorophenoxy)piperidine);1-[1-(4-chlorophenyl)ethyl]piperazine;1-[3-chloro-5-(trifluoromethyl)phenyl]piperazine;cyclohexylmethylbenzene;1-(1,4-diazepan-1-yl)ethanone;1-(3,5-dichlorophenyl)piperazine;4-(3-fluorophenoxy)piperidine;1-(3-fluorophenyl)pyrrolidine;3-methylpiperazin-2-one;4-methylsulfonylpiperidine;2-piperazin-1-ylpyrazine is C1CCC2(CC1)CCNCC2.C1CCC2NCCCC2C1.CC(=O)N1CCCNCC1.CC(c1ccc(Cl)cc1)N1CCNCC1.CC1NCCNC1=O.CS(=O)(=O)C1CCNCC1.Clc1cc(Cl)cc(N2CCNCC2)c1.FC(F)(F)c1cc(Cl)cc(N2CCNCC2)c1.Fc1ccc(OC2CCCNC2)c(Cl)c1.Fc1ccc(OC2CCCNC2)c(Cl)c1.Fc1cccc(N2CCCC2)c1.Fc1cccc(OC2CCNCC2)c1.c1ccc(CC2CCCCC2)cc1.c1cnc(N2CCNCC2)cn1.
What is the InChIKey of 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;3-azaspiro[5.5]undecane;bis(3-(2-chloro-4-fluorophenoxy)piperidine);1-[1-(4-chlorophenyl)ethyl]piperazine;1-[3-chloro-5-(trifluoromethyl)phenyl]piperazine;cyclohexylmethylbenzene;1-(1,4-diazepan-1-yl)ethanone;1-(3,5-dichlorophenyl)piperazine;4-(3-fluorophenoxy)piperidine;1-(3-fluorophenyl)pyrrolidine;3-methylpiperazin-2-one;4-methylsulfonylpiperidine;2-piperazin-1-ylpyrazine?
The InChIKey is OEQCUQVIYLJVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18.C12H17ClN2.C11H12ClF3N2.2C11H13ClFNO.C11H14FNO.C10H12Cl2N2.C10H12FN.C10H19N.C9H17N.C8H12N4.C7H14N2O.C6H13NO2S.C5H10N2O/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-10(15-8-6-14-7-9-15)11-2-4-12(13)5-3-11;12-9-5-8(11(13,14)15)6-10(7-9)17-3-1-16-2-4-17;2*12-10-6-8(13)3-4-11(10)15-9-2-1-5-14-7-9;12-9-2-1-3-11(8-9)14-10-4-6-13-7-5-10;11-8-5-9(12)7-10(6-8)14-3-1-13-2-4-14;11-9-4-3-5-10(8-9)12-6-1-2-7-12;1-2-4-10(5-3-1)6-8-11-9-7-10;1-2-6-9-8(4-1)5-3-7-10-9;1-2-11-8(7-10-1)12-5-3-9-4-6-12;1-7(10)9-5-2-3-8-4-6-9;1-10(8,9)6-2-4-7-5-3-6;1-4-5(8)7-3-2-6-4/h1,3-4,7-8,13H,2,5-6,9-11H2;2-5,10,14H,6-9H2,1H3;5-7,16H,1-4H2;2*3-4,6,9,14H,1-2,5,7H2;1-3,8,10,13H,4-7H2;5-7,13H,1-4H2;3-5,8H,1-2,6-7H2;11H,1-9H2;8-10H,1-7H2;1-2,7,9H,3-6H2;8H,2-6H2,1H3;6-7H,2-5H2,1H3;4,6H,2-3H2,1H3,(H,7,8).
What are the key properties of 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;3-azaspiro[5.5]undecane;bis(3-(2-chloro-4-fluorophenoxy)piperidine);1-[1-(4-chlorophenyl)ethyl]piperazine;1-[3-chloro-5-(trifluoromethyl)phenyl]piperazine;cyclohexylmethylbenzene;1-(1,4-diazepan-1-yl)ethanone;1-(3,5-dichlorophenyl)piperazine;4-(3-fluorophenoxy)piperidine;1-(3-fluorophenyl)pyrrolidine;3-methylpiperazin-2-one;4-methylsulfonylpiperidine;2-piperazin-1-ylpyrazine?
1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;3-azaspiro[5.5]undecane;bis(3-(2-chloro-4-fluorophenoxy)piperidine);1-[1-(4-chlorophenyl)ethyl]piperazine;1-[3-chloro-5-(trifluoromethyl)phenyl]piperazine;cyclohexylmethylbenzene;1-(1,4-diazepan-1-yl)ethanone;1-(3,5-dichlorophenyl)piperazine;4-(3-fluorophenoxy)piperidine;1-(3-fluorophenyl)pyrrolidine;3-methylpiperazin-2-one;4-methylsulfonylpiperidine;2-piperazin-1-ylpyrazine has a molecular weight of 2590.95 g/mol, XLogP of 23.73, 15 rotatable bonds, 13 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;3-azaspiro[5.5]undecane;bis(3-(2-chloro-4-fluorophenoxy)piperidine);1-[1-(4-chlorophenyl)ethyl]piperazine;1-[3-chloro-5-(trifluoromethyl)phenyl]piperazine;cyclohexylmethylbenzene;1-(1,4-diazepan-1-yl)ethanone;1-(3,5-dichlorophenyl)piperazine;4-(3-fluorophenoxy)piperidine;1-(3-fluorophenyl)pyrrolidine;3-methylpiperazin-2-one;4-methylsulfonylpiperidine;2-piperazin-1-ylpyrazine is sourced from PubChem (CID 159971734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).