1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;3-azaspiro[5.5]undecane;1-benzylpiperidine;4-benzylpiperidine;1-(3-chloro-5-methylphenyl)piperazine;cyclohexylbenzene;1-(1,4-diazepan-1-yl)ethanone;2,3-dihydro-1H-indene;4-ethynylpiperidine;4-(3-fluorophenoxy)piperidine;4-methylsulfonylpiperidine;1-(phenoxymethyl)piperidine;1-(2-phenylethyl)piperidine;bis(1-phenylpiperidine);piperidine;1-propan-2-ylpiperazine;thiomorpholine

C169H265ClFN19O5S2 — CID 158365065

IUPAC1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;3-azaspiro[5.5]undecane;1-benzylpiperidine;4-benzylpiperidine;1-(3-chloro-5-methylphenyl)piperazine;cyclohexylbenzene;1-(1,4-diazepan-1-yl)ethanone;2,3-dihydro-1H-indene;4-ethynylpiperidine;4-(3-fluorophenoxy)piperidine;4-methylsulfonylpiperidine;1-(phenoxymethyl)piperidine;1-(2-phenylethyl)piperidine;bis(1-phenylpiperidine);piperidine;1-propan-2-ylpiperazine;thiomorpholine
SMILESC#CC1CCNCC1.C1CCC2(CC1)CCNCC2.C1CCC2NCCCC2C1.C1CCNCC1.C1CSCCN1.CC(=O)N1CCCNCC1.CC(C)N1CCNCC1.CS(=O)(=O)C1CCNCC1.Cc1cc(Cl)cc(N2CCNCC2)c1.Fc1cccc(OC2CCNCC2)c1.c1ccc(C2CCCCC2)cc1.c1ccc(CC2CCNCC2)cc1.c1ccc(CCN2CCCCC2)cc1.c1ccc(CN2CCCCC2)cc1.c1ccc(N2CCCCC2)cc1.c1ccc(N2CCCCC2)cc1.c1ccc(OCN2CCCCC2)cc1.c1ccc2c(c1)CCC2
InChIInChI=1S/C13H19N.C12H17NO.2C12H17N.C12H16.C11H15ClN2.C11H14FNO.2C11H15N.C10H19N.C9H17N.C9H10.C7H14N2O.C7H16N2.C7H11N.C6H13NO2S.C5H11N.C4H9NS/c1-3-7-13(8-4-1)9-12-14-10-5-2-6-11-14;1-3-7-12(8-4-1)14-11-13-9-5-2-6-10-13;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(8-4-1)12-9-5-2-6-10-12;1-9-6-10(12)8-11(7-9)14-4-2-13-3-5-14;12-9-2-1-3-11(8-9)14-10-4-6-13-7-5-10;2*1-3-7-11(8-4-1)12-9-5-2-6-10-12;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;1-2-5-9-7-3-6-8(9)4-1;1-7(10)9-5-2-3-8-4-6-9;1-7(2)9-5-3-8-4-6-9;1-2-7-3-5-8-6-4-7;1-10(8,9)6-2-4-7-5-3-6;1-2-4-6-5-3-1;1-3-6-4-2-5-1/h1,3-4,7-8H,2,5-6,9-12H2;1,3-4,7-8H,2,5-6,9-11H2;1,3-4,7-8H,2,5-6,9-11H2;1-5,12-13H,6-10H2;1,3-4,7-8,12H,2,5-6,9-10H2;6-8,13H,2-5H2,1H3;1-3,8,10,13H,4-7H2;2*1,3-4,7-8H,2,5-6,9-10H2;11H,1-9H2;8-10H,1-7H2;1-2,4-5H,3,6-7H2;8H,2-6H2,1H3;7-8H,3-6H2,1-2H3;1,7-8H,3-6H2;6-7H,2-5H2,1H3;6H,1-5H2;5H,1-4H2
InChIKeyGTXWWODYMJCXDQ-UHFFFAOYSA-N
MW2761.69 g/mol
LogP31.26
Rot. Bonds18

About 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;3-azaspiro[5.5]undecane;1-benzylpiperidine;4-benzylpiperidine;1-(3-chloro-5-methylphenyl)piperazine;cyclohexylbenzene;1-(1,4-diazepan-1-yl)ethanone;2,3-dihydro-1H-indene;4-ethynylpiperidine;4-(3-fluorophenoxy)piperidine;4-methylsulfonylpiperidine;1-(phenoxymethyl)piperidine;1-(2-phenylethyl)piperidine;bis(1-phenylpiperidine);piperidine;1-propan-2-ylpiperazine;thiomorpholine

1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;3-azaspiro[5.5]undecane;1-benzylpiperidine;4-benzylpiperidine;1-(3-chloro-5-methylphenyl)piperazine;cyclohexylbenzene;1-(1,4-diazepan-1-yl)ethanone;2,3-dihydro-1H-indene;4-ethynylpiperidine;4-(3-fluorophenoxy)piperidine;4-methylsulfonylpiperidine;1-(phenoxymethyl)piperidine;1-(2-phenylethyl)piperidine;bis(1-phenylpiperidine);piperidine;1-propan-2-ylpiperazine;thiomorpholine (PubChem CID 158365065) has the molecular formula C169H265ClFN19O5S2 and a molecular weight of 2761.69 g/mol. Its IUPAC name is 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;3-azaspiro[5.5]undecane;1-benzylpiperidine;4-benzylpiperidine;1-(3-chloro-5-methylphenyl)piperazine;cyclohexylbenzene;1-(1,4-diazepan-1-yl)ethanone;2,3-dihydro-1H-indene;4-ethynylpiperidine;4-(3-fluorophenoxy)piperidine;4-methylsulfonylpiperidine;1-(phenoxymethyl)piperidine;1-(2-phenylethyl)piperidine;bis(1-phenylpiperidine);piperidine;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-benzylpiperidine;4-benzylpiperidine;1-(3-chloro-5-methylphenyl)piperazine;cyclohexylbenzene;1-(1,4-diazepan-1-yl)ethanone;2,3-dihydro-1H-indene;4-ethynylpiperidine;4-(3-fluorophenoxy)piperidine;4-methylsulfonylpiperidine;1-(phenoxymethyl)piperidine;1-(2-phenylethyl)piperidine;bis(1-phenylpiperidine);piperidine;1-propan-2-ylpiperazine;thiomorpholine
PubChem CID158365065
Molecular FormulaC169H265ClFN19O5S2
Molecular Weight2761.69 g/mol
Exact Mass2759.02
IUPAC Name1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;3-azaspiro[5.5]undecane;1-benzylpiperidine;4-benzylpiperidine;1-(3-chloro-5-methylphenyl)piperazine;cyclohexylbenzene;1-(1,4-diazepan-1-yl)ethanone;2,3-dihydro-1H-indene;4-ethynylpiperidine;4-(3-fluorophenoxy)piperidine;4-methylsulfonylpiperidine;1-(phenoxymethyl)piperidine;1-(2-phenylethyl)piperidine;bis(1-phenylpiperidine);piperidine;1-propan-2-ylpiperazine;thiomorpholine
SMILESC#CC1CCNCC1.C1CCC2(CC1)CCNCC2.C1CCC2NCCCC2C1.C1CCNCC1.C1CSCCN1.CC(=O)N1CCCNCC1.CC(C)N1CCNCC1.CS(=O)(=O)C1CCNCC1.Cc1cc(Cl)cc(N2CCNCC2)c1.Fc1cccc(OC2CCNCC2)c1.c1ccc(C2CCCCC2)cc1.c1ccc(CC2CCNCC2)cc1.c1ccc(CCN2CCCCC2)cc1.c1ccc(CN2CCCCC2)cc1.c1ccc(N2CCCCC2)cc1.c1ccc(N2CCCCC2)cc1.c1ccc(OCN2CCCCC2)cc1.c1ccc2c(c1)CCC2
InChIInChI=1S/C13H19N.C12H17NO.2C12H17N.C12H16.C11H15ClN2.C11H14FNO.2C11H15N.C10H19N.C9H17N.C9H10.C7H14N2O.C7H16N2.C7H11N.C6H13NO2S.C5H11N.C4H9NS/c1-3-7-13(8-4-1)9-12-14-10-5-2-6-11-14;1-3-7-12(8-4-1)14-11-13-9-5-2-6-10-13;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(8-4-1)12-9-5-2-6-10-12;1-9-6-10(12)8-11(7-9)14-4-2-13-3-5-14;12-9-2-1-3-11(8-9)14-10-4-6-13-7-5-10;2*1-3-7-11(8-4-1)12-9-5-2-6-10-12;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;1-2-5-9-7-3-6-8(9)4-1;1-7(10)9-5-2-3-8-4-6-9;1-7(2)9-5-3-8-4-6-9;1-2-7-3-5-8-6-4-7;1-10(8,9)6-2-4-7-5-3-6;1-2-4-6-5-3-1;1-3-6-4-2-5-1/h1,3-4,7-8H,2,5-6,9-12H2;1,3-4,7-8H,2,5-6,9-11H2;1,3-4,7-8H,2,5-6,9-11H2;1-5,12-13H,6-10H2;1,3-4,7-8,12H,2,5-6,9-10H2;6-8,13H,2-5H2,1H3;1-3,8,10,13H,4-7H2;2*1,3-4,7-8H,2,5-6,9-10H2;11H,1-9H2;8-10H,1-7H2;1-2,4-5H,3,6-7H2;8H,2-6H2,1H3;7-8H,3-6H2,1-2H3;1,7-8H,3-6H2;6-7H,2-5H2,1H3;6H,1-5H2;5H,1-4H2
InChIKeyGTXWWODYMJCXDQ-UHFFFAOYSA-N
XLogP31.26
TPSA227.92 Ų
H-Bond Donors11
H-Bond Acceptors24
Rotatable Bonds18
Heavy Atoms197
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002761.69
LogP ≤ 531.26
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-benzylpiperidine;4-benzylpiperidine;1-(3-chloro-5-methylphenyl)piperazine;cyclohexylbenzene;1-(1,4-diazepan-1-yl)ethanone;2,3-dihydro-1H-indene;4-ethynylpiperidine;4-(3-fluorophenoxy)piperidine;4-methylsulfonylpiperidine;1-(phenoxymethyl)piperidine;1-(2-phenylethyl)piperidine;bis(1-phenylpiperidine);piperidine;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-benzylpiperidine;4-benzylpiperidine;1-(3-chloro-5-methylphenyl)piperazine;cyclohexylbenzene;1-(1,4-diazepan-1-yl)ethanone;2,3-dihydro-1H-indene;4-ethynylpiperidine;4-(3-fluorophenoxy)piperidine;4-methylsulfonylpiperidine;1-(phenoxymethyl)piperidine;1-(2-phenylethyl)piperidine;bis(1-phenylpiperidine);piperidine;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-benzylpiperidine;4-benzylpiperidine;1-(3-chloro-5-methylphenyl)piperazine;cyclohexylbenzene;1-(1,4-diazepan-1-yl)ethanone;2,3-dihydro-1H-indene;4-ethynylpiperidine;4-(3-fluorophenoxy)piperidine;4-methylsulfonylpiperidine;1-(phenoxymethyl)piperidine;1-(2-phenylethyl)piperidine;bis(1-phenylpiperidine);piperidine;1-propan-2-ylpiperazine;thiomorpholine (CID 158365065) is 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;3-azaspiro[5.5]undecane;1-benzylpiperidine;4-benzylpiperidine;1-(3-chloro-5-methylphenyl)piperazine;cyclohexylbenzene;1-(1,4-diazepan-1-yl)ethanone;2,3-dihydro-1H-indene;4-ethynylpiperidine;4-(3-fluorophenoxy)piperidine;4-methylsulfonylpiperidine;1-(phenoxymethyl)piperidine;1-(2-phenylethyl)piperidine;bis(1-phenylpiperidine);piperidine;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-benzylpiperidine;4-benzylpiperidine;1-(3-chloro-5-methylphenyl)piperazine;cyclohexylbenzene;1-(1,4-diazepan-1-yl)ethanone;2,3-dihydro-1H-indene;4-ethynylpiperidine;4-(3-fluorophenoxy)piperidine;4-methylsulfonylpiperidine;1-(phenoxymethyl)piperidine;1-(2-phenylethyl)piperidine;bis(1-phenylpiperidine);piperidine;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-benzylpiperidine;4-benzylpiperidine;1-(3-chloro-5-methylphenyl)piperazine;cyclohexylbenzene;1-(1,4-diazepan-1-yl)ethanone;2,3-dihydro-1H-indene;4-ethynylpiperidine;4-(3-fluorophenoxy)piperidine;4-methylsulfonylpiperidine;1-(phenoxymethyl)piperidine;1-(2-phenylethyl)piperidine;bis(1-phenylpiperidine);piperidine;1-propan-2-ylpiperazine;thiomorpholine is C#CC1CCNCC1.C1CCC2(CC1)CCNCC2.C1CCC2NCCCC2C1.C1CCNCC1.C1CSCCN1.CC(=O)N1CCCNCC1.CC(C)N1CCNCC1.CS(=O)(=O)C1CCNCC1.Cc1cc(Cl)cc(N2CCNCC2)c1.Fc1cccc(OC2CCNCC2)c1.c1ccc(C2CCCCC2)cc1.c1ccc(CC2CCNCC2)cc1.c1ccc(CCN2CCCCC2)cc1.c1ccc(CN2CCCCC2)cc1.c1ccc(N2CCCCC2)cc1.c1ccc(N2CCCCC2)cc1.c1ccc(OCN2CCCCC2)cc1.c1ccc2c(c1)CCC2.
What is the InChIKey of 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;3-azaspiro[5.5]undecane;1-benzylpiperidine;4-benzylpiperidine;1-(3-chloro-5-methylphenyl)piperazine;cyclohexylbenzene;1-(1,4-diazepan-1-yl)ethanone;2,3-dihydro-1H-indene;4-ethynylpiperidine;4-(3-fluorophenoxy)piperidine;4-methylsulfonylpiperidine;1-(phenoxymethyl)piperidine;1-(2-phenylethyl)piperidine;bis(1-phenylpiperidine);piperidine;1-propan-2-ylpiperazine;thiomorpholine?
The InChIKey is GTXWWODYMJCXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N.C12H17NO.2C12H17N.C12H16.C11H15ClN2.C11H14FNO.2C11H15N.C10H19N.C9H17N.C9H10.C7H14N2O.C7H16N2.C7H11N.C6H13NO2S.C5H11N.C4H9NS/c1-3-7-13(8-4-1)9-12-14-10-5-2-6-11-14;1-3-7-12(8-4-1)14-11-13-9-5-2-6-10-13;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(8-4-1)12-9-5-2-6-10-12;1-9-6-10(12)8-11(7-9)14-4-2-13-3-5-14;12-9-2-1-3-11(8-9)14-10-4-6-13-7-5-10;2*1-3-7-11(8-4-1)12-9-5-2-6-10-12;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;1-2-5-9-7-3-6-8(9)4-1;1-7(10)9-5-2-3-8-4-6-9;1-7(2)9-5-3-8-4-6-9;1-2-7-3-5-8-6-4-7;1-10(8,9)6-2-4-7-5-3-6;1-2-4-6-5-3-1;1-3-6-4-2-5-1/h1,3-4,7-8H,2,5-6,9-12H2;1,3-4,7-8H,2,5-6,9-11H2;1,3-4,7-8H,2,5-6,9-11H2;1-5,12-13H,6-10H2;1,3-4,7-8,12H,2,5-6,9-10H2;6-8,13H,2-5H2,1H3;1-3,8,10,13H,4-7H2;2*1,3-4,7-8H,2,5-6,9-10H2;11H,1-9H2;8-10H,1-7H2;1-2,4-5H,3,6-7H2;8H,2-6H2,1H3;7-8H,3-6H2,1-2H3;1,7-8H,3-6H2;6-7H,2-5H2,1H3;6H,1-5H2;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-benzylpiperidine;4-benzylpiperidine;1-(3-chloro-5-methylphenyl)piperazine;cyclohexylbenzene;1-(1,4-diazepan-1-yl)ethanone;2,3-dihydro-1H-indene;4-ethynylpiperidine;4-(3-fluorophenoxy)piperidine;4-methylsulfonylpiperidine;1-(phenoxymethyl)piperidine;1-(2-phenylethyl)piperidine;bis(1-phenylpiperidine);piperidine;1-propan-2-ylpiperazine;thiomorpholine?
1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;3-azaspiro[5.5]undecane;1-benzylpiperidine;4-benzylpiperidine;1-(3-chloro-5-methylphenyl)piperazine;cyclohexylbenzene;1-(1,4-diazepan-1-yl)ethanone;2,3-dihydro-1H-indene;4-ethynylpiperidine;4-(3-fluorophenoxy)piperidine;4-methylsulfonylpiperidine;1-(phenoxymethyl)piperidine;1-(2-phenylethyl)piperidine;bis(1-phenylpiperidine);piperidine;1-propan-2-ylpiperazine;thiomorpholine has a molecular weight of 2761.69 g/mol, XLogP of 31.26, 18 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-benzylpiperidine;4-benzylpiperidine;1-(3-chloro-5-methylphenyl)piperazine;cyclohexylbenzene;1-(1,4-diazepan-1-yl)ethanone;2,3-dihydro-1H-indene;4-ethynylpiperidine;4-(3-fluorophenoxy)piperidine;4-methylsulfonylpiperidine;1-(phenoxymethyl)piperidine;1-(2-phenylethyl)piperidine;bis(1-phenylpiperidine);piperidine;1-propan-2-ylpiperazine;thiomorpholine is sourced from PubChem (CID 158365065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).