1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;3-azaspiro[5.5]undecane;1-benzyl-1,4-diazepane;1-benzylpiperazine;N,N-diethylpiperidin-4-amine;bis(2,3-dihydro-1-benzofuran);3,4-dihydro-2H-chromene;2,6-dimethylmorpholine;4-ethynylpiperidine;phenoxathiine;2-piperazin-1-yl-1-piperidin-1-ylethanone;piperidine;1-piperidin-4-ylpiperidine;1-propan-2-ylpiperazine

C134H216N18O6S — CID 158103256

IUPAC1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;3-azaspiro[5.5]undecane;1-benzyl-1,4-diazepane;1-benzylpiperazine;N,N-diethylpiperidin-4-amine;bis(2,3-dihydro-1-benzofuran);3,4-dihydro-2H-chromene;2,6-dimethylmorpholine;4-ethynylpiperidine;phenoxathiine;2-piperazin-1-yl-1-piperidin-1-ylethanone;piperidine;1-piperidin-4-ylpiperidine;1-propan-2-ylpiperazine
SMILESC#CC1CCNCC1.C1CCC2(CC1)CCNCC2.C1CCC2NCCCC2C1.C1CCN(C2CCNCC2)CC1.C1CCNCC1.CC(C)N1CCNCC1.CC1CNCC(C)O1.CCN(CC)C1CCNCC1.O=C(CN1CCNCC1)N1CCCCC1.c1ccc(CN2CCCNCC2)cc1.c1ccc(CN2CCNCC2)cc1.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCO2.c1ccc2c(c1)CCO2.c1ccc2c(c1)Oc1ccccc1S2
InChIInChI=1S/C12H18N2.C12H8OS.C11H21N3O.C11H16N2.C10H20N2.C10H19N.C9H20N2.C9H17N.C9H10O.2C8H8O.C7H16N2.C7H11N.C6H13NO.C5H11N/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;1-2-8-12(9-3-1)10-4-6-11-7-5-10;1-2-4-10(5-3-1)6-8-11-9-7-10;1-3-11(4-2)9-5-7-10-8-6-9;2*1-2-6-9-8(4-1)5-3-7-10-9;2*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;1-5-3-7-4-6(2)8-5;1-2-4-6-5-3-1/h1-3,5-6,13H,4,7-11H2;1-8H;12H,1-10H2;1-5,12H,6-10H2;10-11H,1-9H2;11H,1-9H2;9-10H,3-8H2,1-2H3;8-10H,1-7H2;1-2,4,6H,3,5,7H2;2*1-4H,5-6H2;7-8H,3-6H2,1-2H3;1,7-8H,3-6H2;5-7H,3-4H2,1-2H3;6H,1-5H2
InChIKeyFPNIBCKRNYVDIK-UHFFFAOYSA-N
MW2207.39 g/mol
LogP20.29
Rot. Bonds11

About 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;3-azaspiro[5.5]undecane;1-benzyl-1,4-diazepane;1-benzylpiperazine;N,N-diethylpiperidin-4-amine;bis(2,3-dihydro-1-benzofuran);3,4-dihydro-2H-chromene;2,6-dimethylmorpholine;4-ethynylpiperidine;phenoxathiine;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-benzyl-1,4-diazepane;1-benzylpiperazine;N,N-diethylpiperidin-4-amine;bis(2,3-dihydro-1-benzofuran);3,4-dihydro-2H-chromene;2,6-dimethylmorpholine;4-ethynylpiperidine;phenoxathiine;2-piperazin-1-yl-1-piperidin-1-ylethanone;piperidine;1-piperidin-4-ylpiperidine;1-propan-2-ylpiperazine (PubChem CID 158103256) has the molecular formula C134H216N18O6S and a molecular weight of 2207.39 g/mol. Its IUPAC name is 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;3-azaspiro[5.5]undecane;1-benzyl-1,4-diazepane;1-benzylpiperazine;N,N-diethylpiperidin-4-amine;bis(2,3-dihydro-1-benzofuran);3,4-dihydro-2H-chromene;2,6-dimethylmorpholine;4-ethynylpiperidine;phenoxathiine;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-benzyl-1,4-diazepane;1-benzylpiperazine;N,N-diethylpiperidin-4-amine;bis(2,3-dihydro-1-benzofuran);3,4-dihydro-2H-chromene;2,6-dimethylmorpholine;4-ethynylpiperidine;phenoxathiine;2-piperazin-1-yl-1-piperidin-1-ylethanone;piperidine;1-piperidin-4-ylpiperidine;1-propan-2-ylpiperazine
PubChem CID158103256
Molecular FormulaC134H216N18O6S
Molecular Weight2207.39 g/mol
Exact Mass2205.69
IUPAC Name1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;3-azaspiro[5.5]undecane;1-benzyl-1,4-diazepane;1-benzylpiperazine;N,N-diethylpiperidin-4-amine;bis(2,3-dihydro-1-benzofuran);3,4-dihydro-2H-chromene;2,6-dimethylmorpholine;4-ethynylpiperidine;phenoxathiine;2-piperazin-1-yl-1-piperidin-1-ylethanone;piperidine;1-piperidin-4-ylpiperidine;1-propan-2-ylpiperazine
SMILESC#CC1CCNCC1.C1CCC2(CC1)CCNCC2.C1CCC2NCCCC2C1.C1CCN(C2CCNCC2)CC1.C1CCNCC1.CC(C)N1CCNCC1.CC1CNCC(C)O1.CCN(CC)C1CCNCC1.O=C(CN1CCNCC1)N1CCCCC1.c1ccc(CN2CCCNCC2)cc1.c1ccc(CN2CCNCC2)cc1.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCO2.c1ccc2c(c1)CCO2.c1ccc2c(c1)Oc1ccccc1S2
InChIInChI=1S/C12H18N2.C12H8OS.C11H21N3O.C11H16N2.C10H20N2.C10H19N.C9H20N2.C9H17N.C9H10O.2C8H8O.C7H16N2.C7H11N.C6H13NO.C5H11N/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;1-2-8-12(9-3-1)10-4-6-11-7-5-10;1-2-4-10(5-3-1)6-8-11-9-7-10;1-3-11(4-2)9-5-7-10-8-6-9;2*1-2-6-9-8(4-1)5-3-7-10-9;2*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;1-5-3-7-4-6(2)8-5;1-2-4-6-5-3-1/h1-3,5-6,13H,4,7-11H2;1-8H;12H,1-10H2;1-5,12H,6-10H2;10-11H,1-9H2;11H,1-9H2;9-10H,3-8H2,1-2H3;8-10H,1-7H2;1-2,4,6H,3,5,7H2;2*1-4H,5-6H2;7-8H,3-6H2,1-2H3;1,7-8H,3-6H2;5-7H,3-4H2,1-2H3;6H,1-5H2
InChIKeyFPNIBCKRNYVDIK-UHFFFAOYSA-N
XLogP20.29
TPSA218.23 Ų
H-Bond Donors11
H-Bond Acceptors24
Rotatable Bonds11
Heavy Atoms159
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002207.39
LogP ≤ 520.29
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1024

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-benzyl-1,4-diazepane;1-benzylpiperazine;N,N-diethylpiperidin-4-amine;bis(2,3-dihydro-1-benzofuran);3,4-dihydro-2H-chromene;2,6-dimethylmorpholine;4-ethynylpiperidine;phenoxathiine;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-benzyl-1,4-diazepane;1-benzylpiperazine;N,N-diethylpiperidin-4-amine;bis(2,3-dihydro-1-benzofuran);3,4-dihydro-2H-chromene;2,6-dimethylmorpholine;4-ethynylpiperidine;phenoxathiine;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-benzyl-1,4-diazepane;1-benzylpiperazine;N,N-diethylpiperidin-4-amine;bis(2,3-dihydro-1-benzofuran);3,4-dihydro-2H-chromene;2,6-dimethylmorpholine;4-ethynylpiperidine;phenoxathiine;2-piperazin-1-yl-1-piperidin-1-ylethanone;piperidine;1-piperidin-4-ylpiperidine;1-propan-2-ylpiperazine (CID 158103256) is 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;3-azaspiro[5.5]undecane;1-benzyl-1,4-diazepane;1-benzylpiperazine;N,N-diethylpiperidin-4-amine;bis(2,3-dihydro-1-benzofuran);3,4-dihydro-2H-chromene;2,6-dimethylmorpholine;4-ethynylpiperidine;phenoxathiine;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-benzyl-1,4-diazepane;1-benzylpiperazine;N,N-diethylpiperidin-4-amine;bis(2,3-dihydro-1-benzofuran);3,4-dihydro-2H-chromene;2,6-dimethylmorpholine;4-ethynylpiperidine;phenoxathiine;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-benzyl-1,4-diazepane;1-benzylpiperazine;N,N-diethylpiperidin-4-amine;bis(2,3-dihydro-1-benzofuran);3,4-dihydro-2H-chromene;2,6-dimethylmorpholine;4-ethynylpiperidine;phenoxathiine;2-piperazin-1-yl-1-piperidin-1-ylethanone;piperidine;1-piperidin-4-ylpiperidine;1-propan-2-ylpiperazine is C#CC1CCNCC1.C1CCC2(CC1)CCNCC2.C1CCC2NCCCC2C1.C1CCN(C2CCNCC2)CC1.C1CCNCC1.CC(C)N1CCNCC1.CC1CNCC(C)O1.CCN(CC)C1CCNCC1.O=C(CN1CCNCC1)N1CCCCC1.c1ccc(CN2CCCNCC2)cc1.c1ccc(CN2CCNCC2)cc1.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCO2.c1ccc2c(c1)CCO2.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-benzyl-1,4-diazepane;1-benzylpiperazine;N,N-diethylpiperidin-4-amine;bis(2,3-dihydro-1-benzofuran);3,4-dihydro-2H-chromene;2,6-dimethylmorpholine;4-ethynylpiperidine;phenoxathiine;2-piperazin-1-yl-1-piperidin-1-ylethanone;piperidine;1-piperidin-4-ylpiperidine;1-propan-2-ylpiperazine?
The InChIKey is FPNIBCKRNYVDIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2.C12H8OS.C11H21N3O.C11H16N2.C10H20N2.C10H19N.C9H20N2.C9H17N.C9H10O.2C8H8O.C7H16N2.C7H11N.C6H13NO.C5H11N/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;1-2-8-12(9-3-1)10-4-6-11-7-5-10;1-2-4-10(5-3-1)6-8-11-9-7-10;1-3-11(4-2)9-5-7-10-8-6-9;2*1-2-6-9-8(4-1)5-3-7-10-9;2*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;1-5-3-7-4-6(2)8-5;1-2-4-6-5-3-1/h1-3,5-6,13H,4,7-11H2;1-8H;12H,1-10H2;1-5,12H,6-10H2;10-11H,1-9H2;11H,1-9H2;9-10H,3-8H2,1-2H3;8-10H,1-7H2;1-2,4,6H,3,5,7H2;2*1-4H,5-6H2;7-8H,3-6H2,1-2H3;1,7-8H,3-6H2;5-7H,3-4H2,1-2H3;6H,1-5H2.
What are the key properties of 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;3-azaspiro[5.5]undecane;1-benzyl-1,4-diazepane;1-benzylpiperazine;N,N-diethylpiperidin-4-amine;bis(2,3-dihydro-1-benzofuran);3,4-dihydro-2H-chromene;2,6-dimethylmorpholine;4-ethynylpiperidine;phenoxathiine;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-benzyl-1,4-diazepane;1-benzylpiperazine;N,N-diethylpiperidin-4-amine;bis(2,3-dihydro-1-benzofuran);3,4-dihydro-2H-chromene;2,6-dimethylmorpholine;4-ethynylpiperidine;phenoxathiine;2-piperazin-1-yl-1-piperidin-1-ylethanone;piperidine;1-piperidin-4-ylpiperidine;1-propan-2-ylpiperazine has a molecular weight of 2207.39 g/mol, XLogP of 20.29, 11 rotatable bonds, 11 hydrogen bond donors, and 24 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-benzyl-1,4-diazepane;1-benzylpiperazine;N,N-diethylpiperidin-4-amine;bis(2,3-dihydro-1-benzofuran);3,4-dihydro-2H-chromene;2,6-dimethylmorpholine;4-ethynylpiperidine;phenoxathiine;2-piperazin-1-yl-1-piperidin-1-ylethanone;piperidine;1-piperidin-4-ylpiperidine;1-propan-2-ylpiperazine is sourced from PubChem (CID 158103256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).