1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;3-azaspiro[5.5]undecane;1,3-benzodioxole;1-benzyl-1,4-diazepane;1-benzylpiperazine;N,N-diethylpiperidin-4-amine;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,6-dimethylmorpholine;phenoxathiine;2-piperazin-1-yl-1-piperidin-1-ylethanone;piperidine-4-carbonitrile;4-piperidin-4-ylmorpholine;1-propan-2-ylpiperazine;thiomorpholine

C129H207N19O9S2 — CID 157395556

IUPAC1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;3-azaspiro[5.5]undecane;1,3-benzodioxole;1-benzyl-1,4-diazepane;1-benzylpiperazine;N,N-diethylpiperidin-4-amine;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,6-dimethylmorpholine;phenoxathiine;2-piperazin-1-yl-1-piperidin-1-ylethanone;piperidine-4-carbonitrile;4-piperidin-4-ylmorpholine;1-propan-2-ylpiperazine;thiomorpholine
SMILESC1CC(N2CCOCC2)CCN1.C1CCC2(CC1)CCNCC2.C1CCC2NCCCC2C1.C1CSCCN1.CC(C)N1CCNCC1.CC1CNCC(C)O1.CCN(CC)C1CCNCC1.N#CC1CCNCC1.O=C(CN1CCNCC1)N1CCCCC1.c1ccc(CN2CCCNCC2)cc1.c1ccc(CN2CCNCC2)cc1.c1ccc2c(c1)CCO2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCO2.c1ccc2c(c1)Oc1ccccc1S2
InChIInChI=1S/C12H18N2.C12H8OS.C11H21N3O.C11H16N2.C10H19N.C9H18N2O.C9H20N2.C9H17N.C8H8O2.C8H8O.C7H16N2.C7H6O2.C6H10N2.C6H13NO.C4H9NS/c1-2-5-12(6-3-1)11-14-9-4-7-13-8-10-14;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;1-2-4-10(5-3-1)6-8-11-9-7-10;1-3-10-4-2-9(1)11-5-7-12-8-6-11;1-3-11(4-2)9-5-7-10-8-6-9;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;1-2-4-7-6(3-1)8-5-9-7;7-5-6-1-3-8-4-2-6;1-5-3-7-4-6(2)8-5;1-3-6-4-2-5-1/h1-3,5-6,13H,4,7-11H2;1-8H;12H,1-10H2;1-5,12H,6-10H2;11H,1-9H2;9-10H,1-8H2;9-10H,3-8H2,1-2H3;8-10H,1-7H2;1-4H,5-6H2;1-4H,5-6H2;7-8H,3-6H2,1-2H3;1-4H,5H2;6,8H,1-4H2;5-7H,3-4H2,1-2H3;5H,1-4H2
InChIKeyBMNKCZXAWRVJOB-UHFFFAOYSA-N
MW2232.33 g/mol
LogP17.83
Rot. Bonds11

About 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;3-azaspiro[5.5]undecane;1,3-benzodioxole;1-benzyl-1,4-diazepane;1-benzylpiperazine;N,N-diethylpiperidin-4-amine;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,6-dimethylmorpholine;phenoxathiine;2-piperazin-1-yl-1-piperidin-1-ylethanone;piperidine-4-carbonitrile;4-piperidin-4-ylmorpholine;1-propan-2-ylpiperazine;thiomorpholine

1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;3-azaspiro[5.5]undecane;1,3-benzodioxole;1-benzyl-1,4-diazepane;1-benzylpiperazine;N,N-diethylpiperidin-4-amine;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,6-dimethylmorpholine;phenoxathiine;2-piperazin-1-yl-1-piperidin-1-ylethanone;piperidine-4-carbonitrile;4-piperidin-4-ylmorpholine;1-propan-2-ylpiperazine;thiomorpholine (PubChem CID 157395556) has the molecular formula C129H207N19O9S2 and a molecular weight of 2232.33 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-benzyl-1,4-diazepane;1-benzylpiperazine;N,N-diethylpiperidin-4-amine;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,6-dimethylmorpholine;phenoxathiine;2-piperazin-1-yl-1-piperidin-1-ylethanone;piperidine-4-carbonitrile;4-piperidin-4-ylmorpholine;1-propan-2-ylpiperazine;thiomorpholine.

Molecular Properties

Compound Name1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;3-azaspiro[5.5]undecane;1,3-benzodioxole;1-benzyl-1,4-diazepane;1-benzylpiperazine;N,N-diethylpiperidin-4-amine;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,6-dimethylmorpholine;phenoxathiine;2-piperazin-1-yl-1-piperidin-1-ylethanone;piperidine-4-carbonitrile;4-piperidin-4-ylmorpholine;1-propan-2-ylpiperazine;thiomorpholine
PubChem CID157395556
Molecular FormulaC129H207N19O9S2
Molecular Weight2232.33 g/mol
Exact Mass2230.58
IUPAC Name1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;3-azaspiro[5.5]undecane;1,3-benzodioxole;1-benzyl-1,4-diazepane;1-benzylpiperazine;N,N-diethylpiperidin-4-amine;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,6-dimethylmorpholine;phenoxathiine;2-piperazin-1-yl-1-piperidin-1-ylethanone;piperidine-4-carbonitrile;4-piperidin-4-ylmorpholine;1-propan-2-ylpiperazine;thiomorpholine
SMILESC1CC(N2CCOCC2)CCN1.C1CCC2(CC1)CCNCC2.C1CCC2NCCCC2C1.C1CSCCN1.CC(C)N1CCNCC1.CC1CNCC(C)O1.CCN(CC)C1CCNCC1.N#CC1CCNCC1.O=C(CN1CCNCC1)N1CCCCC1.c1ccc(CN2CCCNCC2)cc1.c1ccc(CN2CCNCC2)cc1.c1ccc2c(c1)CCO2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCO2.c1ccc2c(c1)Oc1ccccc1S2
InChIInChI=1S/C12H18N2.C12H8OS.C11H21N3O.C11H16N2.C10H19N.C9H18N2O.C9H20N2.C9H17N.C8H8O2.C8H8O.C7H16N2.C7H6O2.C6H10N2.C6H13NO.C4H9NS/c1-2-5-12(6-3-1)11-14-9-4-7-13-8-10-14;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;1-2-4-10(5-3-1)6-8-11-9-7-10;1-3-10-4-2-9(1)11-5-7-12-8-6-11;1-3-11(4-2)9-5-7-10-8-6-9;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;1-2-4-7-6(3-1)8-5-9-7;7-5-6-1-3-8-4-2-6;1-5-3-7-4-6(2)8-5;1-3-6-4-2-5-1/h1-3,5-6,13H,4,7-11H2;1-8H;12H,1-10H2;1-5,12H,6-10H2;11H,1-9H2;9-10H,1-8H2;9-10H,3-8H2,1-2H3;8-10H,1-7H2;1-4H,5-6H2;1-4H,5-6H2;7-8H,3-6H2,1-2H3;1-4H,5H2;6,8H,1-4H2;5-7H,3-4H2,1-2H3;5H,1-4H2
InChIKeyBMNKCZXAWRVJOB-UHFFFAOYSA-N
XLogP17.83
TPSA269.71 Ų
H-Bond Donors11
H-Bond Acceptors29
Rotatable Bonds11
Heavy Atoms159
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002232.33
LogP ≤ 517.83
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1029

Analyze 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;3-azaspiro[5.5]undecane;1,3-benzodioxole;1-benzyl-1,4-diazepane;1-benzylpiperazine;N,N-diethylpiperidin-4-amine;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,6-dimethylmorpholine;phenoxathiine;2-piperazin-1-yl-1-piperidin-1-ylethanone;piperidine-4-carbonitrile;4-piperidin-4-ylmorpholine;1-propan-2-ylpiperazine;thiomorpholine 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-benzyl-1,4-diazepane;1-benzylpiperazine;N,N-diethylpiperidin-4-amine;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,6-dimethylmorpholine;phenoxathiine;2-piperazin-1-yl-1-piperidin-1-ylethanone;piperidine-4-carbonitrile;4-piperidin-4-ylmorpholine;1-propan-2-ylpiperazine;thiomorpholine?
The IUPAC name of 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;3-azaspiro[5.5]undecane;1,3-benzodioxole;1-benzyl-1,4-diazepane;1-benzylpiperazine;N,N-diethylpiperidin-4-amine;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,6-dimethylmorpholine;phenoxathiine;2-piperazin-1-yl-1-piperidin-1-ylethanone;piperidine-4-carbonitrile;4-piperidin-4-ylmorpholine;1-propan-2-ylpiperazine;thiomorpholine (CID 157395556) is 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;3-azaspiro[5.5]undecane;1,3-benzodioxole;1-benzyl-1,4-diazepane;1-benzylpiperazine;N,N-diethylpiperidin-4-amine;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,6-dimethylmorpholine;phenoxathiine;2-piperazin-1-yl-1-piperidin-1-ylethanone;piperidine-4-carbonitrile;4-piperidin-4-ylmorpholine;1-propan-2-ylpiperazine;thiomorpholine.
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-benzyl-1,4-diazepane;1-benzylpiperazine;N,N-diethylpiperidin-4-amine;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,6-dimethylmorpholine;phenoxathiine;2-piperazin-1-yl-1-piperidin-1-ylethanone;piperidine-4-carbonitrile;4-piperidin-4-ylmorpholine;1-propan-2-ylpiperazine;thiomorpholine?
The canonical SMILES for 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;3-azaspiro[5.5]undecane;1,3-benzodioxole;1-benzyl-1,4-diazepane;1-benzylpiperazine;N,N-diethylpiperidin-4-amine;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,6-dimethylmorpholine;phenoxathiine;2-piperazin-1-yl-1-piperidin-1-ylethanone;piperidine-4-carbonitrile;4-piperidin-4-ylmorpholine;1-propan-2-ylpiperazine;thiomorpholine is C1CC(N2CCOCC2)CCN1.C1CCC2(CC1)CCNCC2.C1CCC2NCCCC2C1.C1CSCCN1.CC(C)N1CCNCC1.CC1CNCC(C)O1.CCN(CC)C1CCNCC1.N#CC1CCNCC1.O=C(CN1CCNCC1)N1CCCCC1.c1ccc(CN2CCCNCC2)cc1.c1ccc(CN2CCNCC2)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-benzyl-1,4-diazepane;1-benzylpiperazine;N,N-diethylpiperidin-4-amine;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,6-dimethylmorpholine;phenoxathiine;2-piperazin-1-yl-1-piperidin-1-ylethanone;piperidine-4-carbonitrile;4-piperidin-4-ylmorpholine;1-propan-2-ylpiperazine;thiomorpholine?
The InChIKey is BMNKCZXAWRVJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2.C12H8OS.C11H21N3O.C11H16N2.C10H19N.C9H18N2O.C9H20N2.C9H17N.C8H8O2.C8H8O.C7H16N2.C7H6O2.C6H10N2.C6H13NO.C4H9NS/c1-2-5-12(6-3-1)11-14-9-4-7-13-8-10-14;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;1-2-4-10(5-3-1)6-8-11-9-7-10;1-3-10-4-2-9(1)11-5-7-12-8-6-11;1-3-11(4-2)9-5-7-10-8-6-9;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;1-2-4-7-6(3-1)8-5-9-7;7-5-6-1-3-8-4-2-6;1-5-3-7-4-6(2)8-5;1-3-6-4-2-5-1/h1-3,5-6,13H,4,7-11H2;1-8H;12H,1-10H2;1-5,12H,6-10H2;11H,1-9H2;9-10H,1-8H2;9-10H,3-8H2,1-2H3;8-10H,1-7H2;1-4H,5-6H2;1-4H,5-6H2;7-8H,3-6H2,1-2H3;1-4H,5H2;6,8H,1-4H2;5-7H,3-4H2,1-2H3;5H,1-4H2.
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-benzyl-1,4-diazepane;1-benzylpiperazine;N,N-diethylpiperidin-4-amine;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,6-dimethylmorpholine;phenoxathiine;2-piperazin-1-yl-1-piperidin-1-ylethanone;piperidine-4-carbonitrile;4-piperidin-4-ylmorpholine;1-propan-2-ylpiperazine;thiomorpholine?
1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;3-azaspiro[5.5]undecane;1,3-benzodioxole;1-benzyl-1,4-diazepane;1-benzylpiperazine;N,N-diethylpiperidin-4-amine;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,6-dimethylmorpholine;phenoxathiine;2-piperazin-1-yl-1-piperidin-1-ylethanone;piperidine-4-carbonitrile;4-piperidin-4-ylmorpholine;1-propan-2-ylpiperazine;thiomorpholine has a molecular weight of 2232.33 g/mol, XLogP of 17.83, 11 rotatable bonds, 11 hydrogen bond donors, and 29 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-benzyl-1,4-diazepane;1-benzylpiperazine;N,N-diethylpiperidin-4-amine;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,6-dimethylmorpholine;phenoxathiine;2-piperazin-1-yl-1-piperidin-1-ylethanone;piperidine-4-carbonitrile;4-piperidin-4-ylmorpholine;1-propan-2-ylpiperazine;thiomorpholine is sourced from PubChem (CID 157395556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).