1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;3-azaspiro[5.5]undecane;1,3-benzodioxole;1-benzylpiperazine;1-benzylpiperidine;4-benzylpiperidine;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,6-dimethylmorpholine;4-ethynylpiperidine;methane;phenoxathiine;1-(2-phenylethyl)piperidine;bis(1-phenylpiperidine);2-piperazin-1-yl-1-piperidin-1-ylethanone;piperidine;1-piperidin-4-ylpiperidine;1-propan-2-ylpiperazine

C172H265N19O8S — CID 159137489

IUPAC1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;3-azaspiro[5.5]undecane;1,3-benzodioxole;1-benzylpiperazine;1-benzylpiperidine;4-benzylpiperidine;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,6-dimethylmorpholine;4-ethynylpiperidine;methane;phenoxathiine;1-(2-phenylethyl)piperidine;bis(1-phenylpiperidine);2-piperazin-1-yl-1-piperidin-1-ylethanone;piperidine;1-piperidin-4-ylpiperidine;1-propan-2-ylpiperazine
SMILESC.C.C#CC1CCNCC1.C1CCC2(CC1)CCNCC2.C1CCC2NCCCC2C1.C1CCN(C2CCNCC2)CC1.C1CCNCC1.CC(C)N1CCNCC1.CC1CNCC(C)O1.O=C(CN1CCNCC1)N1CCCCC1.c1ccc(CC2CCNCC2)cc1.c1ccc(CCN2CCCCC2)cc1.c1ccc(CN2CCCCC2)cc1.c1ccc(CN2CCNCC2)cc1.c1ccc(N2CCCCC2)cc1.c1ccc(N2CCCCC2)cc1.c1ccc2c(c1)CCO2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCO2.c1ccc2c(c1)Oc1ccccc1S2
InChIInChI=1S/C13H19N.2C12H17N.C12H8OS.C11H21N3O.C11H16N2.2C11H15N.C10H20N2.C10H19N.C9H17N.C8H8O2.C8H8O.C7H16N2.C7H11N.C7H6O2.C6H13NO.C5H11N.2CH4/c1-3-7-13(8-4-1)9-12-14-10-5-2-6-11-14;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-2-4-11(5-3-1)10-12-6-8-13-9-7-12;1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11;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;2*1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2-8-12(9-3-1)10-4-6-11-7-5-10;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;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-7(3-1)5-6-9-8;1-7(2)9-5-3-8-4-6-9;1-2-7-3-5-8-6-4-7;1-2-4-7-6(3-1)8-5-9-7;1-5-3-7-4-6(2)8-5;1-2-4-6-5-3-1;;/h1,3-4,7-8H,2,5-6,9-12H2;1,3-4,7-8H,2,5-6,9-11H2;1-5,12-13H,6-10H2;1-8H;12H,1-10H2;1-5,12H,6-10H2;2*1,3-4,7-8H,2,5-6,9-10H2;10-11H,1-9H2;11H,1-9H2;8-10H,1-7H2;1-4H,5-6H2;1-4H,5-6H2;7-8H,3-6H2,1-2H3;1,7-8H,3-6H2;1-4H,5H2;5-7H,3-4H2,1-2H3;6H,1-5H2;2*1H4
InChIKeyKHRHFBWGRFYZQW-UHFFFAOYSA-N
MW2759.20 g/mol
LogP31.21
Rot. Bonds15

About 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;3-azaspiro[5.5]undecane;1,3-benzodioxole;1-benzylpiperazine;1-benzylpiperidine;4-benzylpiperidine;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,6-dimethylmorpholine;4-ethynylpiperidine;methane;phenoxathiine;1-(2-phenylethyl)piperidine;bis(1-phenylpiperidine);2-piperazin-1-yl-1-piperidin-1-ylethanone;piperidine;1-piperidin-4-ylpiperidine;1-propan-2-ylpiperazine

1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;3-azaspiro[5.5]undecane;1,3-benzodioxole;1-benzylpiperazine;1-benzylpiperidine;4-benzylpiperidine;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,6-dimethylmorpholine;4-ethynylpiperidine;methane;phenoxathiine;1-(2-phenylethyl)piperidine;bis(1-phenylpiperidine);2-piperazin-1-yl-1-piperidin-1-ylethanone;piperidine;1-piperidin-4-ylpiperidine;1-propan-2-ylpiperazine (PubChem CID 159137489) has the molecular formula C172H265N19O8S and a molecular weight of 2759.20 g/mol. Its IUPAC name is 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;3-azaspiro[5.5]undecane;1,3-benzodioxole;1-benzylpiperazine;1-benzylpiperidine;4-benzylpiperidine;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,6-dimethylmorpholine;4-ethynylpiperidine;methane;phenoxathiine;1-(2-phenylethyl)piperidine;bis(1-phenylpiperidine);2-piperazin-1-yl-1-piperidin-1-ylethanone;piperidine;1-piperidin-4-ylpiperidine;1-propan-2-ylpiperazine.

Molecular Properties

Compound Name1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;3-azaspiro[5.5]undecane;1,3-benzodioxole;1-benzylpiperazine;1-benzylpiperidine;4-benzylpiperidine;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,6-dimethylmorpholine;4-ethynylpiperidine;methane;phenoxathiine;1-(2-phenylethyl)piperidine;bis(1-phenylpiperidine);2-piperazin-1-yl-1-piperidin-1-ylethanone;piperidine;1-piperidin-4-ylpiperidine;1-propan-2-ylpiperazine
PubChem CID159137489
Molecular FormulaC172H265N19O8S
Molecular Weight2759.20 g/mol
Exact Mass2757.06
IUPAC Name1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;3-azaspiro[5.5]undecane;1,3-benzodioxole;1-benzylpiperazine;1-benzylpiperidine;4-benzylpiperidine;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,6-dimethylmorpholine;4-ethynylpiperidine;methane;phenoxathiine;1-(2-phenylethyl)piperidine;bis(1-phenylpiperidine);2-piperazin-1-yl-1-piperidin-1-ylethanone;piperidine;1-piperidin-4-ylpiperidine;1-propan-2-ylpiperazine
SMILESC.C.C#CC1CCNCC1.C1CCC2(CC1)CCNCC2.C1CCC2NCCCC2C1.C1CCN(C2CCNCC2)CC1.C1CCNCC1.CC(C)N1CCNCC1.CC1CNCC(C)O1.O=C(CN1CCNCC1)N1CCCCC1.c1ccc(CC2CCNCC2)cc1.c1ccc(CCN2CCCCC2)cc1.c1ccc(CN2CCCCC2)cc1.c1ccc(CN2CCNCC2)cc1.c1ccc(N2CCCCC2)cc1.c1ccc(N2CCCCC2)cc1.c1ccc2c(c1)CCO2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCO2.c1ccc2c(c1)Oc1ccccc1S2
InChIInChI=1S/C13H19N.2C12H17N.C12H8OS.C11H21N3O.C11H16N2.2C11H15N.C10H20N2.C10H19N.C9H17N.C8H8O2.C8H8O.C7H16N2.C7H11N.C7H6O2.C6H13NO.C5H11N.2CH4/c1-3-7-13(8-4-1)9-12-14-10-5-2-6-11-14;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-2-4-11(5-3-1)10-12-6-8-13-9-7-12;1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11;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;2*1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2-8-12(9-3-1)10-4-6-11-7-5-10;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;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-7(3-1)5-6-9-8;1-7(2)9-5-3-8-4-6-9;1-2-7-3-5-8-6-4-7;1-2-4-7-6(3-1)8-5-9-7;1-5-3-7-4-6(2)8-5;1-2-4-6-5-3-1;;/h1,3-4,7-8H,2,5-6,9-12H2;1,3-4,7-8H,2,5-6,9-11H2;1-5,12-13H,6-10H2;1-8H;12H,1-10H2;1-5,12H,6-10H2;2*1,3-4,7-8H,2,5-6,9-10H2;10-11H,1-9H2;11H,1-9H2;8-10H,1-7H2;1-4H,5-6H2;1-4H,5-6H2;7-8H,3-6H2,1-2H3;1,7-8H,3-6H2;1-4H,5H2;5-7H,3-4H2,1-2H3;6H,1-5H2;2*1H4
InChIKeyKHRHFBWGRFYZQW-UHFFFAOYSA-N
XLogP31.21
TPSA231.14 Ų
H-Bond Donors10
H-Bond Acceptors27
Rotatable Bonds15
Heavy Atoms200
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002759.20
LogP ≤ 531.21
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;3-azaspiro[5.5]undecane;1,3-benzodioxole;1-benzylpiperazine;1-benzylpiperidine;4-benzylpiperidine;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,6-dimethylmorpholine;4-ethynylpiperidine;methane;phenoxathiine;1-(2-phenylethyl)piperidine;bis(1-phenylpiperidine);2-piperazin-1-yl-1-piperidin-1-ylethanone;piperidine;1-piperidin-4-ylpiperidine;1-propan-2-ylpiperazine with MolForge

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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;1,3-benzodioxole;1-benzylpiperazine;1-benzylpiperidine;4-benzylpiperidine;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,6-dimethylmorpholine;4-ethynylpiperidine;methane;phenoxathiine;1-(2-phenylethyl)piperidine;bis(1-phenylpiperidine);2-piperazin-1-yl-1-piperidin-1-ylethanone;piperidine;1-piperidin-4-ylpiperidine;1-propan-2-ylpiperazine?
The IUPAC name of 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;3-azaspiro[5.5]undecane;1,3-benzodioxole;1-benzylpiperazine;1-benzylpiperidine;4-benzylpiperidine;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,6-dimethylmorpholine;4-ethynylpiperidine;methane;phenoxathiine;1-(2-phenylethyl)piperidine;bis(1-phenylpiperidine);2-piperazin-1-yl-1-piperidin-1-ylethanone;piperidine;1-piperidin-4-ylpiperidine;1-propan-2-ylpiperazine (CID 159137489) is 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;3-azaspiro[5.5]undecane;1,3-benzodioxole;1-benzylpiperazine;1-benzylpiperidine;4-benzylpiperidine;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,6-dimethylmorpholine;4-ethynylpiperidine;methane;phenoxathiine;1-(2-phenylethyl)piperidine;bis(1-phenylpiperidine);2-piperazin-1-yl-1-piperidin-1-ylethanone;piperidine;1-piperidin-4-ylpiperidine;1-propan-2-ylpiperazine.
What is the SMILES notation for 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;3-azaspiro[5.5]undecane;1,3-benzodioxole;1-benzylpiperazine;1-benzylpiperidine;4-benzylpiperidine;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,6-dimethylmorpholine;4-ethynylpiperidine;methane;phenoxathiine;1-(2-phenylethyl)piperidine;bis(1-phenylpiperidine);2-piperazin-1-yl-1-piperidin-1-ylethanone;piperidine;1-piperidin-4-ylpiperidine;1-propan-2-ylpiperazine?
The canonical SMILES for 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;3-azaspiro[5.5]undecane;1,3-benzodioxole;1-benzylpiperazine;1-benzylpiperidine;4-benzylpiperidine;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,6-dimethylmorpholine;4-ethynylpiperidine;methane;phenoxathiine;1-(2-phenylethyl)piperidine;bis(1-phenylpiperidine);2-piperazin-1-yl-1-piperidin-1-ylethanone;piperidine;1-piperidin-4-ylpiperidine;1-propan-2-ylpiperazine is C.C.C#CC1CCNCC1.C1CCC2(CC1)CCNCC2.C1CCC2NCCCC2C1.C1CCN(C2CCNCC2)CC1.C1CCNCC1.CC(C)N1CCNCC1.CC1CNCC(C)O1.O=C(CN1CCNCC1)N1CCCCC1.c1ccc(CC2CCNCC2)cc1.c1ccc(CCN2CCCCC2)cc1.c1ccc(CN2CCCCC2)cc1.c1ccc(CN2CCNCC2)cc1.c1ccc(N2CCCCC2)cc1.c1ccc(N2CCCCC2)cc1.c1ccc2c(c1)CCO2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCO2.c1ccc2c(c1)Oc1ccccc1S2.
What is the InChIKey of 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;3-azaspiro[5.5]undecane;1,3-benzodioxole;1-benzylpiperazine;1-benzylpiperidine;4-benzylpiperidine;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,6-dimethylmorpholine;4-ethynylpiperidine;methane;phenoxathiine;1-(2-phenylethyl)piperidine;bis(1-phenylpiperidine);2-piperazin-1-yl-1-piperidin-1-ylethanone;piperidine;1-piperidin-4-ylpiperidine;1-propan-2-ylpiperazine?
The InChIKey is KHRHFBWGRFYZQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N.2C12H17N.C12H8OS.C11H21N3O.C11H16N2.2C11H15N.C10H20N2.C10H19N.C9H17N.C8H8O2.C8H8O.C7H16N2.C7H11N.C7H6O2.C6H13NO.C5H11N.2CH4/c1-3-7-13(8-4-1)9-12-14-10-5-2-6-11-14;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-2-4-11(5-3-1)10-12-6-8-13-9-7-12;1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11;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;2*1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2-8-12(9-3-1)10-4-6-11-7-5-10;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;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-7(3-1)5-6-9-8;1-7(2)9-5-3-8-4-6-9;1-2-7-3-5-8-6-4-7;1-2-4-7-6(3-1)8-5-9-7;1-5-3-7-4-6(2)8-5;1-2-4-6-5-3-1;;/h1,3-4,7-8H,2,5-6,9-12H2;1,3-4,7-8H,2,5-6,9-11H2;1-5,12-13H,6-10H2;1-8H;12H,1-10H2;1-5,12H,6-10H2;2*1,3-4,7-8H,2,5-6,9-10H2;10-11H,1-9H2;11H,1-9H2;8-10H,1-7H2;1-4H,5-6H2;1-4H,5-6H2;7-8H,3-6H2,1-2H3;1,7-8H,3-6H2;1-4H,5H2;5-7H,3-4H2,1-2H3;6H,1-5H2;2*1H4.
What are the key properties of 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;3-azaspiro[5.5]undecane;1,3-benzodioxole;1-benzylpiperazine;1-benzylpiperidine;4-benzylpiperidine;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,6-dimethylmorpholine;4-ethynylpiperidine;methane;phenoxathiine;1-(2-phenylethyl)piperidine;bis(1-phenylpiperidine);2-piperazin-1-yl-1-piperidin-1-ylethanone;piperidine;1-piperidin-4-ylpiperidine;1-propan-2-ylpiperazine?
1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;3-azaspiro[5.5]undecane;1,3-benzodioxole;1-benzylpiperazine;1-benzylpiperidine;4-benzylpiperidine;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,6-dimethylmorpholine;4-ethynylpiperidine;methane;phenoxathiine;1-(2-phenylethyl)piperidine;bis(1-phenylpiperidine);2-piperazin-1-yl-1-piperidin-1-ylethanone;piperidine;1-piperidin-4-ylpiperidine;1-propan-2-ylpiperazine has a molecular weight of 2759.20 g/mol, XLogP of 31.21, 15 rotatable bonds, 10 hydrogen bond donors, and 27 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;1,3-benzodioxole;1-benzylpiperazine;1-benzylpiperidine;4-benzylpiperidine;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,6-dimethylmorpholine;4-ethynylpiperidine;methane;phenoxathiine;1-(2-phenylethyl)piperidine;bis(1-phenylpiperidine);2-piperazin-1-yl-1-piperidin-1-ylethanone;piperidine;1-piperidin-4-ylpiperidine;1-propan-2-ylpiperazine is sourced from PubChem (CID 159137489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).