1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;3-azaspiro[5.5]undecane;4-benzylpiperidine;3-(2-chloro-4-fluorophenoxy)piperidine;1-[1-(4-chlorophenyl)ethyl]piperazine;N-cyclopentylbenzamide;1-(1,4-diazepan-1-yl)ethanone;bis(1-(3,5-dichlorophenyl)piperazine);4-(3-fluorophenoxy)piperidine;1-(3-fluorophenyl)pyrrolidine;methyl piperazine-1-carboxylate;bis(4-methylsulfonylpiperidine);2-piperazin-1-ylpyrazine;1-propan-2-ylpiperazine;bis(1-[6-(trifluoromethyl)-2-pyridinyl]piperazine)

C167H252Cl6F9N31O10S2 — CID 158796932

About 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;3-azaspiro[5.5]undecane;4-benzylpiperidine;3-(2-chloro-4-fluorophenoxy)piperidine;1-[1-(4-chlorophenyl)ethyl]piperazine;N-cyclopentylbenzamide;1-(1,4-diazepan-1-yl)ethanone;bis(1-(3,5-dichlorophenyl)piperazine);4-(3-fluorophenoxy)piperidine;1-(3-fluorophenyl)pyrrolidine;methyl piperazine-1-carboxylate;bis(4-methylsulfonylpiperidine);2-piperazin-1-ylpyrazine;1-propan-2-ylpiperazine;bis(1-[6-(trifluoromethyl)-2-pyridinyl]piperazine)

1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;3-azaspiro[5.5]undecane;4-benzylpiperidine;3-(2-chloro-4-fluorophenoxy)piperidine;1-[1-(4-chlorophenyl)ethyl]piperazine;N-cyclopentylbenzamide;1-(1,4-diazepan-1-yl)ethanone;bis(1-(3,5-dichlorophenyl)piperazine);4-(3-fluorophenoxy)piperidine;1-(3-fluorophenyl)pyrrolidine;methyl piperazine-1-carboxylate;bis(4-methylsulfonylpiperidine);2-piperazin-1-ylpyrazine;1-propan-2-ylpiperazine;bis(1-[6-(trifluoromethyl)-2-pyridinyl]piperazine) (PubChem CID 158796932) has the molecular formula C167H252Cl6F9N31O10S2 and a molecular weight of 3301.89 g/mol. Its IUPAC name is 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;3-azaspiro[5.5]undecane;4-benzylpiperidine;3-(2-chloro-4-fluorophenoxy)piperidine;1-[1-(4-chlorophenyl)ethyl]piperazine;N-cyclopentylbenzamide;1-(1,4-diazepan-1-yl)ethanone;bis(1-(3,5-dichlorophenyl)piperazine);4-(3-fluorophenoxy)piperidine;1-(3-fluorophenyl)pyrrolidine;methyl piperazine-1-carboxylate;bis(4-methylsulfonylpiperidine);2-piperazin-1-ylpyrazine;1-propan-2-ylpiperazine;bis(1-[6-(trifluoromethyl)-2-pyridinyl]piperazine).

Molecular Properties

• Compound Name: 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;3-azaspiro[5.5]undecane;4-benzylpiperidine;3-(2-chloro-4-fluorophenoxy)piperidine;1-[1-(4-chlorophenyl)ethyl]piperazine;N-cyclopentylbenzamide;1-(1,4-diazepan-1-yl)ethanone;bis(1-(3,5-dichlorophenyl)piperazine);4-(3-fluorophenoxy)piperidine;1-(3-fluorophenyl)pyrrolidine;methyl piperazine-1-carboxylate;bis(4-methylsulfonylpiperidine);2-piperazin-1-ylpyrazine;1-propan-2-ylpiperazine;bis(1-[6-(trifluoromethyl)-2-pyridinyl]piperazine)
• PubChem CID: 158796932
• Molecular Formula: C167H252Cl6F9N31O10S2
• Molecular Weight: 3301.89 g/mol
• Exact Mass: 3296.76
• IUPAC Name: 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;3-azaspiro[5.5]undecane;4-benzylpiperidine;3-(2-chloro-4-fluorophenoxy)piperidine;1-[1-(4-chlorophenyl)ethyl]piperazine;N-cyclopentylbenzamide;1-(1,4-diazepan-1-yl)ethanone;bis(1-(3,5-dichlorophenyl)piperazine);4-(3-fluorophenoxy)piperidine;1-(3-fluorophenyl)pyrrolidine;methyl piperazine-1-carboxylate;bis(4-methylsulfonylpiperidine);2-piperazin-1-ylpyrazine;1-propan-2-ylpiperazine;bis(1-[6-(trifluoromethyl)-2-pyridinyl]piperazine)
• SMILES: C1CCC2(CC1)CCNCC2.C1CCC2NCCCC2C1.CC(=O)N1CCCNCC1.CC(C)N1CCNCC1.CC(c1ccc(Cl)cc1)N1CCNCC1.COC(=O)N1CCNCC1.CS(=O)(=O)C1CCNCC1.CS(=O)(=O)C1CCNCC1.Clc1cc(Cl)cc(N2CCNCC2)c1.Clc1cc(Cl)cc(N2CCNCC2)c1.FC(F)(F)c1cccc(N2CCNCC2)n1.FC(F)(F)c1cccc(N2CCNCC2)n1.Fc1ccc(OC2CCCNC2)c(Cl)c1.Fc1cccc(N2CCCC2)c1.Fc1cccc(OC2CCNCC2)c1.O=C(NC1CCCC1)c1ccccc1.c1ccc(CC2CCNCC2)cc1.c1cnc(N2CCNCC2)cn1
• InChI: InChI=1S/C12H17ClN2.C12H15NO.C12H17N.C11H13ClFNO.C11H14FNO.2C10H12Cl2N2.2C10H12F3N3.C10H12FN.C10H19N.C9H17N.C8H12N4.C7H14N2O.C7H16N2.C6H12N2O2.2C6H13NO2S/c1-10(15-8-6-14-7-9-15)11-2-4-12(13)5-3-11;14-12(10-6-2-1-3-7-10)13-11-8-4-5-9-11;1-2-4-11(5-3-1)10-12-6-8-13-9-7-12;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;2*11-8-5-9(12)7-10(6-8)14-3-1-13-2-4-14;2*11-10(12,13)8-2-1-3-9(15-8)16-6-4-14-5-7-16;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;1-7(2)9-5-3-8-4-6-9;1-10-6(9)8-4-2-7-3-5-8;2*1-10(8,9)6-2-4-7-5-3-6/h2-5,10,14H,6-9H2,1H3;1-3,6-7,11H,4-5,8-9H2,(H,13,14);1-5,12-13H,6-10H2;3-4,6,9,14H,1-2,5,7H2;1-3,8,10,13H,4-7H2;2*5-7,13H,1-4H2;2*1-3,14H,4-7H2;3-5,8H,1-2,6-7H2;11H,1-9H2;8-10H,1-7H2;1-2,7,9H,3-6H2;8H,2-6H2,1H3;7-8H,3-6H2,1-2H3;7H,2-5H2,1H3;2*6-7H,2-5H2,1H3
• InChIKey: ISYZFHNGBRRPTL-UHFFFAOYSA-N
• XLogP: 25.20
• TPSA: 435.65 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 38
• Rotatable Bonds: 19
• Heavy Atoms: 225
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3301.89
LogP ≤ 5	25.20
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	38

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;4-benzylpiperidine;3-(2-chloro-4-fluorophenoxy)piperidine;1-[1-(4-chlorophenyl)ethyl]piperazine;N-cyclopentylbenzamide;1-(1,4-diazepan-1-yl)ethanone;bis(1-(3,5-dichlorophenyl)piperazine);4-(3-fluorophenoxy)piperidine;1-(3-fluorophenyl)pyrrolidine;methyl piperazine-1-carboxylate;bis(4-methylsulfonylpiperidine);2-piperazin-1-ylpyrazine;1-propan-2-ylpiperazine;bis(1-[6-(trifluoromethyl)-2-pyridinyl]piperazine)?

The IUPAC name of 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;3-azaspiro[5.5]undecane;4-benzylpiperidine;3-(2-chloro-4-fluorophenoxy)piperidine;1-[1-(4-chlorophenyl)ethyl]piperazine;N-cyclopentylbenzamide;1-(1,4-diazepan-1-yl)ethanone;bis(1-(3,5-dichlorophenyl)piperazine);4-(3-fluorophenoxy)piperidine;1-(3-fluorophenyl)pyrrolidine;methyl piperazine-1-carboxylate;bis(4-methylsulfonylpiperidine);2-piperazin-1-ylpyrazine;1-propan-2-ylpiperazine;bis(1-[6-(trifluoromethyl)-2-pyridinyl]piperazine) (CID 158796932) is 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;3-azaspiro[5.5]undecane;4-benzylpiperidine;3-(2-chloro-4-fluorophenoxy)piperidine;1-[1-(4-chlorophenyl)ethyl]piperazine;N-cyclopentylbenzamide;1-(1,4-diazepan-1-yl)ethanone;bis(1-(3,5-dichlorophenyl)piperazine);4-(3-fluorophenoxy)piperidine;1-(3-fluorophenyl)pyrrolidine;methyl piperazine-1-carboxylate;bis(4-methylsulfonylpiperidine);2-piperazin-1-ylpyrazine;1-propan-2-ylpiperazine;bis(1-[6-(trifluoromethyl)-2-pyridinyl]piperazine).

What is the SMILES notation for 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;3-azaspiro[5.5]undecane;4-benzylpiperidine;3-(2-chloro-4-fluorophenoxy)piperidine;1-[1-(4-chlorophenyl)ethyl]piperazine;N-cyclopentylbenzamide;1-(1,4-diazepan-1-yl)ethanone;bis(1-(3,5-dichlorophenyl)piperazine);4-(3-fluorophenoxy)piperidine;1-(3-fluorophenyl)pyrrolidine;methyl piperazine-1-carboxylate;bis(4-methylsulfonylpiperidine);2-piperazin-1-ylpyrazine;1-propan-2-ylpiperazine;bis(1-[6-(trifluoromethyl)-2-pyridinyl]piperazine)?

The canonical SMILES for 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;3-azaspiro[5.5]undecane;4-benzylpiperidine;3-(2-chloro-4-fluorophenoxy)piperidine;1-[1-(4-chlorophenyl)ethyl]piperazine;N-cyclopentylbenzamide;1-(1,4-diazepan-1-yl)ethanone;bis(1-(3,5-dichlorophenyl)piperazine);4-(3-fluorophenoxy)piperidine;1-(3-fluorophenyl)pyrrolidine;methyl piperazine-1-carboxylate;bis(4-methylsulfonylpiperidine);2-piperazin-1-ylpyrazine;1-propan-2-ylpiperazine;bis(1-[6-(trifluoromethyl)-2-pyridinyl]piperazine) is C1CCC2(CC1)CCNCC2.C1CCC2NCCCC2C1.CC(=O)N1CCCNCC1.CC(C)N1CCNCC1.CC(c1ccc(Cl)cc1)N1CCNCC1.COC(=O)N1CCNCC1.CS(=O)(=O)C1CCNCC1.CS(=O)(=O)C1CCNCC1.Clc1cc(Cl)cc(N2CCNCC2)c1.Clc1cc(Cl)cc(N2CCNCC2)c1.FC(F)(F)c1cccc(N2CCNCC2)n1.FC(F)(F)c1cccc(N2CCNCC2)n1.Fc1ccc(OC2CCCNC2)c(Cl)c1.Fc1cccc(N2CCCC2)c1.Fc1cccc(OC2CCNCC2)c1.O=C(NC1CCCC1)c1ccccc1.c1ccc(CC2CCNCC2)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;4-benzylpiperidine;3-(2-chloro-4-fluorophenoxy)piperidine;1-[1-(4-chlorophenyl)ethyl]piperazine;N-cyclopentylbenzamide;1-(1,4-diazepan-1-yl)ethanone;bis(1-(3,5-dichlorophenyl)piperazine);4-(3-fluorophenoxy)piperidine;1-(3-fluorophenyl)pyrrolidine;methyl piperazine-1-carboxylate;bis(4-methylsulfonylpiperidine);2-piperazin-1-ylpyrazine;1-propan-2-ylpiperazine;bis(1-[6-(trifluoromethyl)-2-pyridinyl]piperazine)?

The InChIKey is ISYZFHNGBRRPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2.C12H15NO.C12H17N.C11H13ClFNO.C11H14FNO.2C10H12Cl2N2.2C10H12F3N3.C10H12FN.C10H19N.C9H17N.C8H12N4.C7H14N2O.C7H16N2.C6H12N2O2.2C6H13NO2S/c1-10(15-8-6-14-7-9-15)11-2-4-12(13)5-3-11;14-12(10-6-2-1-3-7-10)13-11-8-4-5-9-11;1-2-4-11(5-3-1)10-12-6-8-13-9-7-12;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;2*11-8-5-9(12)7-10(6-8)14-3-1-13-2-4-14;2*11-10(12,13)8-2-1-3-9(15-8)16-6-4-14-5-7-16;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;1-7(2)9-5-3-8-4-6-9;1-10-6(9)8-4-2-7-3-5-8;2*1-10(8,9)6-2-4-7-5-3-6/h2-5,10,14H,6-9H2,1H3;1-3,6-7,11H,4-5,8-9H2,(H,13,14);1-5,12-13H,6-10H2;3-4,6,9,14H,1-2,5,7H2;1-3,8,10,13H,4-7H2;2*5-7,13H,1-4H2;2*1-3,14H,4-7H2;3-5,8H,1-2,6-7H2;11H,1-9H2;8-10H,1-7H2;1-2,7,9H,3-6H2;8H,2-6H2,1H3;7-8H,3-6H2,1-2H3;7H,2-5H2,1H3;2*6-7H,2-5H2,1H3.

What are the key properties of 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;3-azaspiro[5.5]undecane;4-benzylpiperidine;3-(2-chloro-4-fluorophenoxy)piperidine;1-[1-(4-chlorophenyl)ethyl]piperazine;N-cyclopentylbenzamide;1-(1,4-diazepan-1-yl)ethanone;bis(1-(3,5-dichlorophenyl)piperazine);4-(3-fluorophenoxy)piperidine;1-(3-fluorophenyl)pyrrolidine;methyl piperazine-1-carboxylate;bis(4-methylsulfonylpiperidine);2-piperazin-1-ylpyrazine;1-propan-2-ylpiperazine;bis(1-[6-(trifluoromethyl)-2-pyridinyl]piperazine)?

1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;3-azaspiro[5.5]undecane;4-benzylpiperidine;3-(2-chloro-4-fluorophenoxy)piperidine;1-[1-(4-chlorophenyl)ethyl]piperazine;N-cyclopentylbenzamide;1-(1,4-diazepan-1-yl)ethanone;bis(1-(3,5-dichlorophenyl)piperazine);4-(3-fluorophenoxy)piperidine;1-(3-fluorophenyl)pyrrolidine;methyl piperazine-1-carboxylate;bis(4-methylsulfonylpiperidine);2-piperazin-1-ylpyrazine;1-propan-2-ylpiperazine;bis(1-[6-(trifluoromethyl)-2-pyridinyl]piperazine) has a molecular weight of 3301.89 g/mol, XLogP of 25.20, 19 rotatable bonds, 17 hydrogen bond donors, and 38 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;4-benzylpiperidine;3-(2-chloro-4-fluorophenoxy)piperidine;1-[1-(4-chlorophenyl)ethyl]piperazine;N-cyclopentylbenzamide;1-(1,4-diazepan-1-yl)ethanone;bis(1-(3,5-dichlorophenyl)piperazine);4-(3-fluorophenoxy)piperidine;1-(3-fluorophenyl)pyrrolidine;methyl piperazine-1-carboxylate;bis(4-methylsulfonylpiperidine);2-piperazin-1-ylpyrazine;1-propan-2-ylpiperazine;bis(1-[6-(trifluoromethyl)-2-pyridinyl]piperazine) is sourced from PubChem (CID 158796932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).