1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;3-azaspiro[5.5]undecane;4-benzylpiperidine;3-(2-chloro-4-methylphenoxy)piperidine;1-(3-chloro-5-methylphenyl)piperazine;1-[1-(4-chlorophenyl)ethyl]piperazine;1-(1,4-diazepan-1-yl)ethanone;bis(1-[6-(1,1-difluoroethyl)-2-pyridinyl]piperazine);4-(3-fluorophenoxy)piperidine;1-(3-fluorophenyl)pyrrolidine;methane;1-[1-(4-methylphenyl)ethyl]piperazine;2-methylpiperidin-3-one;4-methylsulfonylpiperidine;1-piperazin-1-ylpropan-1-one;2-piperazin-1-ylpyrazine

C158H249Cl3F6N28O7S — CID 157166378

About 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;3-azaspiro[5.5]undecane;4-benzylpiperidine;3-(2-chloro-4-methylphenoxy)piperidine;1-(3-chloro-5-methylphenyl)piperazine;1-[1-(4-chlorophenyl)ethyl]piperazine;1-(1,4-diazepan-1-yl)ethanone;bis(1-[6-(1,1-difluoroethyl)-2-pyridinyl]piperazine);4-(3-fluorophenoxy)piperidine;1-(3-fluorophenyl)pyrrolidine;methane;1-[1-(4-methylphenyl)ethyl]piperazine;2-methylpiperidin-3-one;4-methylsulfonylpiperidine;1-piperazin-1-ylpropan-1-one;2-piperazin-1-ylpyrazine

1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;3-azaspiro[5.5]undecane;4-benzylpiperidine;3-(2-chloro-4-methylphenoxy)piperidine;1-(3-chloro-5-methylphenyl)piperazine;1-[1-(4-chlorophenyl)ethyl]piperazine;1-(1,4-diazepan-1-yl)ethanone;bis(1-[6-(1,1-difluoroethyl)-2-pyridinyl]piperazine);4-(3-fluorophenoxy)piperidine;1-(3-fluorophenyl)pyrrolidine;methane;1-[1-(4-methylphenyl)ethyl]piperazine;2-methylpiperidin-3-one;4-methylsulfonylpiperidine;1-piperazin-1-ylpropan-1-one;2-piperazin-1-ylpyrazine (PubChem CID 157166378) has the molecular formula C158H249Cl3F6N28O7S and a molecular weight of 2905.33 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-methylphenoxy)piperidine;1-(3-chloro-5-methylphenyl)piperazine;1-[1-(4-chlorophenyl)ethyl]piperazine;1-(1,4-diazepan-1-yl)ethanone;bis(1-[6-(1,1-difluoroethyl)-2-pyridinyl]piperazine);4-(3-fluorophenoxy)piperidine;1-(3-fluorophenyl)pyrrolidine;methane;1-[1-(4-methylphenyl)ethyl]piperazine;2-methylpiperidin-3-one;4-methylsulfonylpiperidine;1-piperazin-1-ylpropan-1-one;2-piperazin-1-ylpyrazine.

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-methylphenoxy)piperidine;1-(3-chloro-5-methylphenyl)piperazine;1-[1-(4-chlorophenyl)ethyl]piperazine;1-(1,4-diazepan-1-yl)ethanone;bis(1-[6-(1,1-difluoroethyl)-2-pyridinyl]piperazine);4-(3-fluorophenoxy)piperidine;1-(3-fluorophenyl)pyrrolidine;methane;1-[1-(4-methylphenyl)ethyl]piperazine;2-methylpiperidin-3-one;4-methylsulfonylpiperidine;1-piperazin-1-ylpropan-1-one;2-piperazin-1-ylpyrazine
• PubChem CID: 157166378
• Molecular Formula: C158H249Cl3F6N28O7S
• Molecular Weight: 2905.33 g/mol
• Exact Mass: 2901.87
• IUPAC Name: 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;3-azaspiro[5.5]undecane;4-benzylpiperidine;3-(2-chloro-4-methylphenoxy)piperidine;1-(3-chloro-5-methylphenyl)piperazine;1-[1-(4-chlorophenyl)ethyl]piperazine;1-(1,4-diazepan-1-yl)ethanone;bis(1-[6-(1,1-difluoroethyl)-2-pyridinyl]piperazine);4-(3-fluorophenoxy)piperidine;1-(3-fluorophenyl)pyrrolidine;methane;1-[1-(4-methylphenyl)ethyl]piperazine;2-methylpiperidin-3-one;4-methylsulfonylpiperidine;1-piperazin-1-ylpropan-1-one;2-piperazin-1-ylpyrazine
• SMILES: C.C.C1CCC2(CC1)CCNCC2.C1CCC2NCCCC2C1.CC(=O)N1CCCNCC1.CC(F)(F)c1cccc(N2CCNCC2)n1.CC(F)(F)c1cccc(N2CCNCC2)n1.CC(c1ccc(Cl)cc1)N1CCNCC1.CC1NCCCC1=O.CCC(=O)N1CCNCC1.CS(=O)(=O)C1CCNCC1.Cc1cc(Cl)cc(N2CCNCC2)c1.Cc1ccc(C(C)N2CCNCC2)cc1.Cc1ccc(OC2CCCNC2)c(Cl)c1.Fc1cccc(N2CCCC2)c1.Fc1cccc(OC2CCNCC2)c1.c1ccc(CC2CCNCC2)cc1.c1cnc(N2CCNCC2)cn1
• InChI: InChI=1S/C13H20N2.C12H17ClN2.C12H16ClNO.C12H17N.C11H15ClN2.2C11H15F2N3.C11H14FNO.C10H12FN.C10H19N.C9H17N.C8H12N4.2C7H14N2O.C6H13NO2S.C6H11NO.2CH4/c1-11-3-5-13(6-4-11)12(2)15-9-7-14-8-10-15;1-10(15-8-6-14-7-9-15)11-2-4-12(13)5-3-11;1-9-4-5-12(11(13)7-9)15-10-3-2-6-14-8-10;1-2-4-11(5-3-1)10-12-6-8-13-9-7-12;1-9-6-10(12)8-11(7-9)14-4-2-13-3-5-14;2*1-11(12,13)9-3-2-4-10(15-9)16-7-5-14-6-8-16;12-9-2-1-3-11(8-9)14-10-4-6-13-7-5-10;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;1-2-7(10)9-5-3-8-4-6-9;1-10(8,9)6-2-4-7-5-3-6;1-5-6(8)3-2-4-7-5;;/h3-6,12,14H,7-10H2,1-2H3;2-5,10,14H,6-9H2,1H3;4-5,7,10,14H,2-3,6,8H2,1H3;1-5,12-13H,6-10H2;6-8,13H,2-5H2,1H3;2*2-4,14H,5-8H2,1H3;1-3,8,10,13H,4-7H2;3-5,8H,1-2,6-7H2;11H,1-9H2;8-10H,1-7H2;1-2,7,9H,3-6H2;2*8H,2-6H2,1H3;6-7H,2-5H2,1H3;5,7H,2-4H2,1H3;2*1H4
• InChIKey: AMYQDTOWXUGFKZ-UHFFFAOYSA-N
• XLogP: 24.10
• TPSA: 364.98 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 33
• Rotatable Bonds: 19
• Heavy Atoms: 203
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2905.33
LogP ≤ 5	24.10
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	33

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-methylphenoxy)piperidine;1-(3-chloro-5-methylphenyl)piperazine;1-[1-(4-chlorophenyl)ethyl]piperazine;1-(1,4-diazepan-1-yl)ethanone;bis(1-[6-(1,1-difluoroethyl)-2-pyridinyl]piperazine);4-(3-fluorophenoxy)piperidine;1-(3-fluorophenyl)pyrrolidine;methane;1-[1-(4-methylphenyl)ethyl]piperazine;2-methylpiperidin-3-one;4-methylsulfonylpiperidine;1-piperazin-1-ylpropan-1-one;2-piperazin-1-ylpyrazine?

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-methylphenoxy)piperidine;1-(3-chloro-5-methylphenyl)piperazine;1-[1-(4-chlorophenyl)ethyl]piperazine;1-(1,4-diazepan-1-yl)ethanone;bis(1-[6-(1,1-difluoroethyl)-2-pyridinyl]piperazine);4-(3-fluorophenoxy)piperidine;1-(3-fluorophenyl)pyrrolidine;methane;1-[1-(4-methylphenyl)ethyl]piperazine;2-methylpiperidin-3-one;4-methylsulfonylpiperidine;1-piperazin-1-ylpropan-1-one;2-piperazin-1-ylpyrazine (CID 157166378) is 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;3-azaspiro[5.5]undecane;4-benzylpiperidine;3-(2-chloro-4-methylphenoxy)piperidine;1-(3-chloro-5-methylphenyl)piperazine;1-[1-(4-chlorophenyl)ethyl]piperazine;1-(1,4-diazepan-1-yl)ethanone;bis(1-[6-(1,1-difluoroethyl)-2-pyridinyl]piperazine);4-(3-fluorophenoxy)piperidine;1-(3-fluorophenyl)pyrrolidine;methane;1-[1-(4-methylphenyl)ethyl]piperazine;2-methylpiperidin-3-one;4-methylsulfonylpiperidine;1-piperazin-1-ylpropan-1-one;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;4-benzylpiperidine;3-(2-chloro-4-methylphenoxy)piperidine;1-(3-chloro-5-methylphenyl)piperazine;1-[1-(4-chlorophenyl)ethyl]piperazine;1-(1,4-diazepan-1-yl)ethanone;bis(1-[6-(1,1-difluoroethyl)-2-pyridinyl]piperazine);4-(3-fluorophenoxy)piperidine;1-(3-fluorophenyl)pyrrolidine;methane;1-[1-(4-methylphenyl)ethyl]piperazine;2-methylpiperidin-3-one;4-methylsulfonylpiperidine;1-piperazin-1-ylpropan-1-one;2-piperazin-1-ylpyrazine?

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-methylphenoxy)piperidine;1-(3-chloro-5-methylphenyl)piperazine;1-[1-(4-chlorophenyl)ethyl]piperazine;1-(1,4-diazepan-1-yl)ethanone;bis(1-[6-(1,1-difluoroethyl)-2-pyridinyl]piperazine);4-(3-fluorophenoxy)piperidine;1-(3-fluorophenyl)pyrrolidine;methane;1-[1-(4-methylphenyl)ethyl]piperazine;2-methylpiperidin-3-one;4-methylsulfonylpiperidine;1-piperazin-1-ylpropan-1-one;2-piperazin-1-ylpyrazine is C.C.C1CCC2(CC1)CCNCC2.C1CCC2NCCCC2C1.CC(=O)N1CCCNCC1.CC(F)(F)c1cccc(N2CCNCC2)n1.CC(F)(F)c1cccc(N2CCNCC2)n1.CC(c1ccc(Cl)cc1)N1CCNCC1.CC1NCCCC1=O.CCC(=O)N1CCNCC1.CS(=O)(=O)C1CCNCC1.Cc1cc(Cl)cc(N2CCNCC2)c1.Cc1ccc(C(C)N2CCNCC2)cc1.Cc1ccc(OC2CCCNC2)c(Cl)c1.Fc1cccc(N2CCCC2)c1.Fc1cccc(OC2CCNCC2)c1.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-methylphenoxy)piperidine;1-(3-chloro-5-methylphenyl)piperazine;1-[1-(4-chlorophenyl)ethyl]piperazine;1-(1,4-diazepan-1-yl)ethanone;bis(1-[6-(1,1-difluoroethyl)-2-pyridinyl]piperazine);4-(3-fluorophenoxy)piperidine;1-(3-fluorophenyl)pyrrolidine;methane;1-[1-(4-methylphenyl)ethyl]piperazine;2-methylpiperidin-3-one;4-methylsulfonylpiperidine;1-piperazin-1-ylpropan-1-one;2-piperazin-1-ylpyrazine?

The InChIKey is AMYQDTOWXUGFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2.C12H17ClN2.C12H16ClNO.C12H17N.C11H15ClN2.2C11H15F2N3.C11H14FNO.C10H12FN.C10H19N.C9H17N.C8H12N4.2C7H14N2O.C6H13NO2S.C6H11NO.2CH4/c1-11-3-5-13(6-4-11)12(2)15-9-7-14-8-10-15;1-10(15-8-6-14-7-9-15)11-2-4-12(13)5-3-11;1-9-4-5-12(11(13)7-9)15-10-3-2-6-14-8-10;1-2-4-11(5-3-1)10-12-6-8-13-9-7-12;1-9-6-10(12)8-11(7-9)14-4-2-13-3-5-14;2*1-11(12,13)9-3-2-4-10(15-9)16-7-5-14-6-8-16;12-9-2-1-3-11(8-9)14-10-4-6-13-7-5-10;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;1-2-7(10)9-5-3-8-4-6-9;1-10(8,9)6-2-4-7-5-3-6;1-5-6(8)3-2-4-7-5;;/h3-6,12,14H,7-10H2,1-2H3;2-5,10,14H,6-9H2,1H3;4-5,7,10,14H,2-3,6,8H2,1H3;1-5,12-13H,6-10H2;6-8,13H,2-5H2,1H3;2*2-4,14H,5-8H2,1H3;1-3,8,10,13H,4-7H2;3-5,8H,1-2,6-7H2;11H,1-9H2;8-10H,1-7H2;1-2,7,9H,3-6H2;2*8H,2-6H2,1H3;6-7H,2-5H2,1H3;5,7H,2-4H2,1H3;2*1H4.

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-methylphenoxy)piperidine;1-(3-chloro-5-methylphenyl)piperazine;1-[1-(4-chlorophenyl)ethyl]piperazine;1-(1,4-diazepan-1-yl)ethanone;bis(1-[6-(1,1-difluoroethyl)-2-pyridinyl]piperazine);4-(3-fluorophenoxy)piperidine;1-(3-fluorophenyl)pyrrolidine;methane;1-[1-(4-methylphenyl)ethyl]piperazine;2-methylpiperidin-3-one;4-methylsulfonylpiperidine;1-piperazin-1-ylpropan-1-one;2-piperazin-1-ylpyrazine?

1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;3-azaspiro[5.5]undecane;4-benzylpiperidine;3-(2-chloro-4-methylphenoxy)piperidine;1-(3-chloro-5-methylphenyl)piperazine;1-[1-(4-chlorophenyl)ethyl]piperazine;1-(1,4-diazepan-1-yl)ethanone;bis(1-[6-(1,1-difluoroethyl)-2-pyridinyl]piperazine);4-(3-fluorophenoxy)piperidine;1-(3-fluorophenyl)pyrrolidine;methane;1-[1-(4-methylphenyl)ethyl]piperazine;2-methylpiperidin-3-one;4-methylsulfonylpiperidine;1-piperazin-1-ylpropan-1-one;2-piperazin-1-ylpyrazine has a molecular weight of 2905.33 g/mol, XLogP of 24.10, 19 rotatable bonds, 15 hydrogen bond donors, and 33 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-methylphenoxy)piperidine;1-(3-chloro-5-methylphenyl)piperazine;1-[1-(4-chlorophenyl)ethyl]piperazine;1-(1,4-diazepan-1-yl)ethanone;bis(1-[6-(1,1-difluoroethyl)-2-pyridinyl]piperazine);4-(3-fluorophenoxy)piperidine;1-(3-fluorophenyl)pyrrolidine;methane;1-[1-(4-methylphenyl)ethyl]piperazine;2-methylpiperidin-3-one;4-methylsulfonylpiperidine;1-piperazin-1-ylpropan-1-one;2-piperazin-1-ylpyrazine is sourced from PubChem (CID 157166378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).