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

C207H310Cl7F10N41O10S — CID 159985126

About 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;3-azaspiro[5.5]undecane;4-benzylpiperidine;bis(3-(2-chloro-4-fluorophenoxy)piperidine);bis(1-[1-(4-chlorophenyl)ethyl]piperazine);1-(2-chlorophenyl)piperazine;N-cyclopentylbenzamide;1-(1,4-diazepan-1-yl)ethanone;1-(3,5-dichlorophenyl)piperazine;4-(3-fluorophenoxy)piperidine;1-(3-fluorophenyl)pyrrolidine;methyl piperazine-1-carboxylate;3-methylpiperazin-2-one;4-methylsulfonylpiperidine;bis(2-piperazin-1-ylpyrazine);1-(pyrrolidin-2-ylmethyl)pyrrolidine;1-pyrrolidin-3-ylpyrrolidine;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;bis(3-(2-chloro-4-fluorophenoxy)piperidine);bis(1-[1-(4-chlorophenyl)ethyl]piperazine);1-(2-chlorophenyl)piperazine;N-cyclopentylbenzamide;1-(1,4-diazepan-1-yl)ethanone;1-(3,5-dichlorophenyl)piperazine;4-(3-fluorophenoxy)piperidine;1-(3-fluorophenyl)pyrrolidine;methyl piperazine-1-carboxylate;3-methylpiperazin-2-one;4-methylsulfonylpiperidine;bis(2-piperazin-1-ylpyrazine);1-(pyrrolidin-2-ylmethyl)pyrrolidine;1-pyrrolidin-3-ylpyrrolidine;bis(1-[6-(trifluoromethyl)-2-pyridinyl]piperazine) (PubChem CID 159985126) has the molecular formula C207H310Cl7F10N41O10S and a molecular weight of 4003.25 g/mol. Its IUPAC name is 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;3-azaspiro[5.5]undecane;4-benzylpiperidine;bis(3-(2-chloro-4-fluorophenoxy)piperidine);bis(1-[1-(4-chlorophenyl)ethyl]piperazine);1-(2-chlorophenyl)piperazine;N-cyclopentylbenzamide;1-(1,4-diazepan-1-yl)ethanone;1-(3,5-dichlorophenyl)piperazine;4-(3-fluorophenoxy)piperidine;1-(3-fluorophenyl)pyrrolidine;methyl piperazine-1-carboxylate;3-methylpiperazin-2-one;4-methylsulfonylpiperidine;bis(2-piperazin-1-ylpyrazine);1-(pyrrolidin-2-ylmethyl)pyrrolidine;1-pyrrolidin-3-ylpyrrolidine;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;bis(3-(2-chloro-4-fluorophenoxy)piperidine);bis(1-[1-(4-chlorophenyl)ethyl]piperazine);1-(2-chlorophenyl)piperazine;N-cyclopentylbenzamide;1-(1,4-diazepan-1-yl)ethanone;1-(3,5-dichlorophenyl)piperazine;4-(3-fluorophenoxy)piperidine;1-(3-fluorophenyl)pyrrolidine;methyl piperazine-1-carboxylate;3-methylpiperazin-2-one;4-methylsulfonylpiperidine;bis(2-piperazin-1-ylpyrazine);1-(pyrrolidin-2-ylmethyl)pyrrolidine;1-pyrrolidin-3-ylpyrrolidine;bis(1-[6-(trifluoromethyl)-2-pyridinyl]piperazine)
• PubChem CID: 159985126
• Molecular Formula: C207H310Cl7F10N41O10S
• Molecular Weight: 4003.25 g/mol
• Exact Mass: 3997.24
• IUPAC Name: 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;3-azaspiro[5.5]undecane;4-benzylpiperidine;bis(3-(2-chloro-4-fluorophenoxy)piperidine);bis(1-[1-(4-chlorophenyl)ethyl]piperazine);1-(2-chlorophenyl)piperazine;N-cyclopentylbenzamide;1-(1,4-diazepan-1-yl)ethanone;1-(3,5-dichlorophenyl)piperazine;4-(3-fluorophenoxy)piperidine;1-(3-fluorophenyl)pyrrolidine;methyl piperazine-1-carboxylate;3-methylpiperazin-2-one;4-methylsulfonylpiperidine;bis(2-piperazin-1-ylpyrazine);1-(pyrrolidin-2-ylmethyl)pyrrolidine;1-pyrrolidin-3-ylpyrrolidine;bis(1-[6-(trifluoromethyl)-2-pyridinyl]piperazine)
• SMILES: C1CCC2(CC1)CCNCC2.C1CCC2NCCCC2C1.C1CCN(C2CCNC2)C1.C1CNC(CN2CCCC2)C1.CC(=O)N1CCCNCC1.CC(c1ccc(Cl)cc1)N1CCNCC1.CC(c1ccc(Cl)cc1)N1CCNCC1.CC1NCCNC1=O.COC(=O)N1CCNCC1.CS(=O)(=O)C1CCNCC1.Clc1cc(Cl)cc(N2CCNCC2)c1.Clc1ccccc1N1CCNCC1.FC(F)(F)c1cccc(N2CCNCC2)n1.FC(F)(F)c1cccc(N2CCNCC2)n1.Fc1ccc(OC2CCCNC2)c(Cl)c1.Fc1ccc(OC2CCCNC2)c(Cl)c1.Fc1cccc(N2CCCC2)c1.Fc1cccc(OC2CCNCC2)c1.O=C(NC1CCCC1)c1ccccc1.c1ccc(CC2CCNCC2)cc1.c1cnc(N2CCNCC2)cn1.c1cnc(N2CCNCC2)cn1
• InChI: InChI=1S/2C12H17ClN2.C12H15NO.C12H17N.2C11H13ClFNO.C11H14FNO.C10H12Cl2N2.C10H13ClN2.2C10H12F3N3.C10H12FN.C10H19N.C9H18N2.C9H17N.2C8H12N4.C8H16N2.C7H14N2O.C6H12N2O2.C6H13NO2S.C5H10N2O/c2*1-10(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;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;11-9-3-1-2-4-10(9)13-7-5-12-6-8-13;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;1-2-7-11(6-1)8-9-4-3-5-10-9;1-2-6-9-8(4-1)5-3-7-10-9;2*1-2-11-8(7-10-1)12-5-3-9-4-6-12;1-2-6-10(5-1)8-3-4-9-7-8;1-7(10)9-5-2-3-8-4-6-9;1-10-6(9)8-4-2-7-3-5-8;1-10(8,9)6-2-4-7-5-3-6;1-4-5(8)7-3-2-6-4/h2*2-5,10,14H,6-9H2,1H3;1-3,6-7,11H,4-5,8-9H2,(H,13,14);1-5,12-13H,6-10H2;2*3-4,6,9,14H,1-2,5,7H2;1-3,8,10,13H,4-7H2;5-7,13H,1-4H2;1-4,12H,5-8H2;2*1-3,14H,4-7H2;3-5,8H,1-2,6-7H2;11H,1-9H2;9-10H,1-8H2;8-10H,1-7H2;2*1-2,7,9H,3-6H2;8-9H,1-7H2;8H,2-6H2,1H3;7H,2-5H2,1H3;6-7H,2-5H2,1H3;4,6H,2-3H2,1H3,(H,7,8)
• InChIKey: OGFVAHDZIIUJPN-UHFFFAOYSA-N
• XLogP: 29.64
• TPSA: 523.46 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 47
• Rotatable Bonds: 25
• Heavy Atoms: 276
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	4003.25
LogP ≤ 5	29.64
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	47

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;bis(3-(2-chloro-4-fluorophenoxy)piperidine);bis(1-[1-(4-chlorophenyl)ethyl]piperazine);1-(2-chlorophenyl)piperazine;N-cyclopentylbenzamide;1-(1,4-diazepan-1-yl)ethanone;1-(3,5-dichlorophenyl)piperazine;4-(3-fluorophenoxy)piperidine;1-(3-fluorophenyl)pyrrolidine;methyl piperazine-1-carboxylate;3-methylpiperazin-2-one;4-methylsulfonylpiperidine;bis(2-piperazin-1-ylpyrazine);1-(pyrrolidin-2-ylmethyl)pyrrolidine;1-pyrrolidin-3-ylpyrrolidine;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;bis(3-(2-chloro-4-fluorophenoxy)piperidine);bis(1-[1-(4-chlorophenyl)ethyl]piperazine);1-(2-chlorophenyl)piperazine;N-cyclopentylbenzamide;1-(1,4-diazepan-1-yl)ethanone;1-(3,5-dichlorophenyl)piperazine;4-(3-fluorophenoxy)piperidine;1-(3-fluorophenyl)pyrrolidine;methyl piperazine-1-carboxylate;3-methylpiperazin-2-one;4-methylsulfonylpiperidine;bis(2-piperazin-1-ylpyrazine);1-(pyrrolidin-2-ylmethyl)pyrrolidine;1-pyrrolidin-3-ylpyrrolidine;bis(1-[6-(trifluoromethyl)-2-pyridinyl]piperazine) (CID 159985126) is 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;3-azaspiro[5.5]undecane;4-benzylpiperidine;bis(3-(2-chloro-4-fluorophenoxy)piperidine);bis(1-[1-(4-chlorophenyl)ethyl]piperazine);1-(2-chlorophenyl)piperazine;N-cyclopentylbenzamide;1-(1,4-diazepan-1-yl)ethanone;1-(3,5-dichlorophenyl)piperazine;4-(3-fluorophenoxy)piperidine;1-(3-fluorophenyl)pyrrolidine;methyl piperazine-1-carboxylate;3-methylpiperazin-2-one;4-methylsulfonylpiperidine;bis(2-piperazin-1-ylpyrazine);1-(pyrrolidin-2-ylmethyl)pyrrolidine;1-pyrrolidin-3-ylpyrrolidine;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;bis(3-(2-chloro-4-fluorophenoxy)piperidine);bis(1-[1-(4-chlorophenyl)ethyl]piperazine);1-(2-chlorophenyl)piperazine;N-cyclopentylbenzamide;1-(1,4-diazepan-1-yl)ethanone;1-(3,5-dichlorophenyl)piperazine;4-(3-fluorophenoxy)piperidine;1-(3-fluorophenyl)pyrrolidine;methyl piperazine-1-carboxylate;3-methylpiperazin-2-one;4-methylsulfonylpiperidine;bis(2-piperazin-1-ylpyrazine);1-(pyrrolidin-2-ylmethyl)pyrrolidine;1-pyrrolidin-3-ylpyrrolidine;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;bis(3-(2-chloro-4-fluorophenoxy)piperidine);bis(1-[1-(4-chlorophenyl)ethyl]piperazine);1-(2-chlorophenyl)piperazine;N-cyclopentylbenzamide;1-(1,4-diazepan-1-yl)ethanone;1-(3,5-dichlorophenyl)piperazine;4-(3-fluorophenoxy)piperidine;1-(3-fluorophenyl)pyrrolidine;methyl piperazine-1-carboxylate;3-methylpiperazin-2-one;4-methylsulfonylpiperidine;bis(2-piperazin-1-ylpyrazine);1-(pyrrolidin-2-ylmethyl)pyrrolidine;1-pyrrolidin-3-ylpyrrolidine;bis(1-[6-(trifluoromethyl)-2-pyridinyl]piperazine) is C1CCC2(CC1)CCNCC2.C1CCC2NCCCC2C1.C1CCN(C2CCNC2)C1.C1CNC(CN2CCCC2)C1.CC(=O)N1CCCNCC1.CC(c1ccc(Cl)cc1)N1CCNCC1.CC(c1ccc(Cl)cc1)N1CCNCC1.CC1NCCNC1=O.COC(=O)N1CCNCC1.CS(=O)(=O)C1CCNCC1.Clc1cc(Cl)cc(N2CCNCC2)c1.Clc1ccccc1N1CCNCC1.FC(F)(F)c1cccc(N2CCNCC2)n1.FC(F)(F)c1cccc(N2CCNCC2)n1.Fc1ccc(OC2CCCNC2)c(Cl)c1.Fc1ccc(OC2CCCNC2)c(Cl)c1.Fc1cccc(N2CCCC2)c1.Fc1cccc(OC2CCNCC2)c1.O=C(NC1CCCC1)c1ccccc1.c1ccc(CC2CCNCC2)cc1.c1cnc(N2CCNCC2)cn1.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;bis(3-(2-chloro-4-fluorophenoxy)piperidine);bis(1-[1-(4-chlorophenyl)ethyl]piperazine);1-(2-chlorophenyl)piperazine;N-cyclopentylbenzamide;1-(1,4-diazepan-1-yl)ethanone;1-(3,5-dichlorophenyl)piperazine;4-(3-fluorophenoxy)piperidine;1-(3-fluorophenyl)pyrrolidine;methyl piperazine-1-carboxylate;3-methylpiperazin-2-one;4-methylsulfonylpiperidine;bis(2-piperazin-1-ylpyrazine);1-(pyrrolidin-2-ylmethyl)pyrrolidine;1-pyrrolidin-3-ylpyrrolidine;bis(1-[6-(trifluoromethyl)-2-pyridinyl]piperazine)?

The InChIKey is OGFVAHDZIIUJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H17ClN2.C12H15NO.C12H17N.2C11H13ClFNO.C11H14FNO.C10H12Cl2N2.C10H13ClN2.2C10H12F3N3.C10H12FN.C10H19N.C9H18N2.C9H17N.2C8H12N4.C8H16N2.C7H14N2O.C6H12N2O2.C6H13NO2S.C5H10N2O/c2*1-10(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;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;11-9-3-1-2-4-10(9)13-7-5-12-6-8-13;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;1-2-7-11(6-1)8-9-4-3-5-10-9;1-2-6-9-8(4-1)5-3-7-10-9;2*1-2-11-8(7-10-1)12-5-3-9-4-6-12;1-2-6-10(5-1)8-3-4-9-7-8;1-7(10)9-5-2-3-8-4-6-9;1-10-6(9)8-4-2-7-3-5-8;1-10(8,9)6-2-4-7-5-3-6;1-4-5(8)7-3-2-6-4/h2*2-5,10,14H,6-9H2,1H3;1-3,6-7,11H,4-5,8-9H2,(H,13,14);1-5,12-13H,6-10H2;2*3-4,6,9,14H,1-2,5,7H2;1-3,8,10,13H,4-7H2;5-7,13H,1-4H2;1-4,12H,5-8H2;2*1-3,14H,4-7H2;3-5,8H,1-2,6-7H2;11H,1-9H2;9-10H,1-8H2;8-10H,1-7H2;2*1-2,7,9H,3-6H2;8-9H,1-7H2;8H,2-6H2,1H3;7H,2-5H2,1H3;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;4-benzylpiperidine;bis(3-(2-chloro-4-fluorophenoxy)piperidine);bis(1-[1-(4-chlorophenyl)ethyl]piperazine);1-(2-chlorophenyl)piperazine;N-cyclopentylbenzamide;1-(1,4-diazepan-1-yl)ethanone;1-(3,5-dichlorophenyl)piperazine;4-(3-fluorophenoxy)piperidine;1-(3-fluorophenyl)pyrrolidine;methyl piperazine-1-carboxylate;3-methylpiperazin-2-one;4-methylsulfonylpiperidine;bis(2-piperazin-1-ylpyrazine);1-(pyrrolidin-2-ylmethyl)pyrrolidine;1-pyrrolidin-3-ylpyrrolidine;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;bis(3-(2-chloro-4-fluorophenoxy)piperidine);bis(1-[1-(4-chlorophenyl)ethyl]piperazine);1-(2-chlorophenyl)piperazine;N-cyclopentylbenzamide;1-(1,4-diazepan-1-yl)ethanone;1-(3,5-dichlorophenyl)piperazine;4-(3-fluorophenoxy)piperidine;1-(3-fluorophenyl)pyrrolidine;methyl piperazine-1-carboxylate;3-methylpiperazin-2-one;4-methylsulfonylpiperidine;bis(2-piperazin-1-ylpyrazine);1-(pyrrolidin-2-ylmethyl)pyrrolidine;1-pyrrolidin-3-ylpyrrolidine;bis(1-[6-(trifluoromethyl)-2-pyridinyl]piperazine) has a molecular weight of 4003.25 g/mol, XLogP of 29.64, 25 rotatable bonds, 22 hydrogen bond donors, and 47 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;bis(3-(2-chloro-4-fluorophenoxy)piperidine);bis(1-[1-(4-chlorophenyl)ethyl]piperazine);1-(2-chlorophenyl)piperazine;N-cyclopentylbenzamide;1-(1,4-diazepan-1-yl)ethanone;1-(3,5-dichlorophenyl)piperazine;4-(3-fluorophenoxy)piperidine;1-(3-fluorophenyl)pyrrolidine;methyl piperazine-1-carboxylate;3-methylpiperazin-2-one;4-methylsulfonylpiperidine;bis(2-piperazin-1-ylpyrazine);1-(pyrrolidin-2-ylmethyl)pyrrolidine;1-pyrrolidin-3-ylpyrrolidine;bis(1-[6-(trifluoromethyl)-2-pyridinyl]piperazine) is sourced from PubChem (CID 159985126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).