3-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)propan-1-ol;3-(1-benzylpyridin-1-ium-4-yl)propan-1-ol;2-[(5-chloro-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)methoxy]ethyl-trimethylsilane;5-[4-(3-fluoropropyl)piperidin-1-yl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-[[5-[4-(3-fluoropropyl)piperidin-1-yl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methoxy]ethyl-trimethylsilane;3-piperidin-4-ylpropan-1-ol;3-pyridin-4-ylpropan-1-ol;3-[1-[8-(2-trimethylsilylethoxymethyl)-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]piperidin-4-yl]propan-1-ol;3-[1-[8-(2-trimethylsilylethoxymethyl)-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]piperidin-4-yl]propoxymethanethiol

C153H217ClF2N23O10SSi4+ — CID 159537279

IUPAC3-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)propan-1-ol;3-(1-benzylpyridin-1-ium-4-yl)propan-1-ol;2-[(5-chloro-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)methoxy]ethyl-trimethylsilane;5-[4-(3-fluoropropyl)piperidin-1-yl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-[[5-[4-(3-fluoropropyl)piperidin-1-yl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methoxy]ethyl-trimethylsilane;3-piperidin-4-ylpropan-1-ol;3-pyridin-4-ylpropan-1-ol;3-[1-[8-(2-trimethylsilylethoxymethyl)-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]piperidin-4-yl]propan-1-ol;3-[1-[8-(2-trimethylsilylethoxymethyl)-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]piperidin-4-yl]propoxymethanethiol
SMILESC[Si](C)(C)CCOCn1c2ncccc2c2ccc(Cl)nc21.C[Si](C)(C)CCOCn1c2ncccc2c2ccc(N3CCC(CCCF)CC3)nc21.C[Si](C)(C)CCOCn1c2ncccc2c2ccc(N3CCC(CCCO)CC3)nc21.C[Si](C)(C)CCOCn1c2ncccc2c2ccc(N3CCC(CCCOCS)CC3)nc21.FCCCC1CCN(c2ccc3c(n2)[nH]c2ncccc23)CC1.OCCCC1=CCN(Cc2ccccc2)CC1.OCCCC1CCNCC1.OCCCc1cc[n+](Cc2ccccc2)cc1.OCCCc1ccncc1
InChIInChI=1S/C25H38N4O2SSi.C24H35FN4OSi.C24H36N4O2Si.C18H21FN4.C16H20ClN3OSi.C15H21NO.C15H18NO.C8H17NO.C8H11NO/c1-33(2,3)17-16-30-18-29-24-21(7-4-12-26-24)22-8-9-23(27-25(22)29)28-13-10-20(11-14-28)6-5-15-31-19-32;1-31(2,3)17-16-30-18-29-23-20(7-5-13-26-23)21-8-9-22(27-24(21)29)28-14-10-19(11-15-28)6-4-12-25;1-31(2,3)17-16-30-18-28-23-20(7-4-12-25-23)21-8-9-22(26-24(21)28)27-13-10-19(11-14-27)6-5-15-29;19-9-1-3-13-7-11-23(12-8-13)16-6-5-15-14-4-2-10-20-17(14)22-18(15)21-16;1-22(2,3)10-9-21-11-20-15-12(5-4-8-18-15)13-6-7-14(17)19-16(13)20;2*17-12-4-7-14-8-10-16(11-9-14)13-15-5-2-1-3-6-15;2*10-7-1-2-8-3-5-9-6-4-8/h4,7-9,12,20,32H,5-6,10-11,13-19H2,1-3H3;5,7-9,13,19H,4,6,10-12,14-18H2,1-3H3;4,7-9,12,19,29H,5-6,10-11,13-18H2,1-3H3;2,4-6,10,13H,1,3,7-9,11-12H2,(H,20,21,22);4-8H,9-11H2,1-3H3;1-3,5-6,8,17H,4,7,9-13H2;1-3,5-6,8-11,17H,4,7,12-13H2;8-10H,1-7H2;3-6,10H,1-2,7H2/q;;;;;;+1;;
InChIKeyMDTDKPYPVZBJKA-UHFFFAOYSA-N
MW2756.43 g/mol
LogP31.48
Rot. Bonds54

About 3-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)propan-1-ol;3-(1-benzylpyridin-1-ium-4-yl)propan-1-ol;2-[(5-chloro-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)methoxy]ethyl-trimethylsilane;5-[4-(3-fluoropropyl)piperidin-1-yl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-[[5-[4-(3-fluoropropyl)piperidin-1-yl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methoxy]ethyl-trimethylsilane;3-piperidin-4-ylpropan-1-ol;3-pyridin-4-ylpropan-1-ol;3-[1-[8-(2-trimethylsilylethoxymethyl)-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]piperidin-4-yl]propan-1-ol;3-[1-[8-(2-trimethylsilylethoxymethyl)-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]piperidin-4-yl]propoxymethanethiol

3-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)propan-1-ol;3-(1-benzylpyridin-1-ium-4-yl)propan-1-ol;2-[(5-chloro-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)methoxy]ethyl-trimethylsilane;5-[4-(3-fluoropropyl)piperidin-1-yl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-[[5-[4-(3-fluoropropyl)piperidin-1-yl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methoxy]ethyl-trimethylsilane;3-piperidin-4-ylpropan-1-ol;3-pyridin-4-ylpropan-1-ol;3-[1-[8-(2-trimethylsilylethoxymethyl)-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]piperidin-4-yl]propan-1-ol;3-[1-[8-(2-trimethylsilylethoxymethyl)-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]piperidin-4-yl]propoxymethanethiol (PubChem CID 159537279) has the molecular formula C153H217ClF2N23O10SSi4+ and a molecular weight of 2756.43 g/mol. Its IUPAC name is 3-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)propan-1-ol;3-(1-benzylpyridin-1-ium-4-yl)propan-1-ol;2-[(5-chloro-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)methoxy]ethyl-trimethylsilane;5-[4-(3-fluoropropyl)piperidin-1-yl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-[[5-[4-(3-fluoropropyl)piperidin-1-yl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methoxy]ethyl-trimethylsilane;3-piperidin-4-ylpropan-1-ol;3-pyridin-4-ylpropan-1-ol;3-[1-[8-(2-trimethylsilylethoxymethyl)-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]piperidin-4-yl]propan-1-ol;3-[1-[8-(2-trimethylsilylethoxymethyl)-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]piperidin-4-yl]propoxymethanethiol.

Molecular Properties

Compound Name3-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)propan-1-ol;3-(1-benzylpyridin-1-ium-4-yl)propan-1-ol;2-[(5-chloro-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)methoxy]ethyl-trimethylsilane;5-[4-(3-fluoropropyl)piperidin-1-yl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-[[5-[4-(3-fluoropropyl)piperidin-1-yl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methoxy]ethyl-trimethylsilane;3-piperidin-4-ylpropan-1-ol;3-pyridin-4-ylpropan-1-ol;3-[1-[8-(2-trimethylsilylethoxymethyl)-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]piperidin-4-yl]propan-1-ol;3-[1-[8-(2-trimethylsilylethoxymethyl)-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]piperidin-4-yl]propoxymethanethiol
PubChem CID159537279
Molecular FormulaC153H217ClF2N23O10SSi4+
Molecular Weight2756.43 g/mol
Exact Mass2753.56
IUPAC Name3-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)propan-1-ol;3-(1-benzylpyridin-1-ium-4-yl)propan-1-ol;2-[(5-chloro-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)methoxy]ethyl-trimethylsilane;5-[4-(3-fluoropropyl)piperidin-1-yl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-[[5-[4-(3-fluoropropyl)piperidin-1-yl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methoxy]ethyl-trimethylsilane;3-piperidin-4-ylpropan-1-ol;3-pyridin-4-ylpropan-1-ol;3-[1-[8-(2-trimethylsilylethoxymethyl)-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]piperidin-4-yl]propan-1-ol;3-[1-[8-(2-trimethylsilylethoxymethyl)-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]piperidin-4-yl]propoxymethanethiol
SMILESC[Si](C)(C)CCOCn1c2ncccc2c2ccc(Cl)nc21.C[Si](C)(C)CCOCn1c2ncccc2c2ccc(N3CCC(CCCF)CC3)nc21.C[Si](C)(C)CCOCn1c2ncccc2c2ccc(N3CCC(CCCO)CC3)nc21.C[Si](C)(C)CCOCn1c2ncccc2c2ccc(N3CCC(CCCOCS)CC3)nc21.FCCCC1CCN(c2ccc3c(n2)[nH]c2ncccc23)CC1.OCCCC1=CCN(Cc2ccccc2)CC1.OCCCC1CCNCC1.OCCCc1cc[n+](Cc2ccccc2)cc1.OCCCc1ccncc1
InChIInChI=1S/C25H38N4O2SSi.C24H35FN4OSi.C24H36N4O2Si.C18H21FN4.C16H20ClN3OSi.C15H21NO.C15H18NO.C8H17NO.C8H11NO/c1-33(2,3)17-16-30-18-29-24-21(7-4-12-26-24)22-8-9-23(27-25(22)29)28-13-10-20(11-14-28)6-5-15-31-19-32;1-31(2,3)17-16-30-18-29-23-20(7-5-13-26-23)21-8-9-22(27-24(21)29)28-14-10-19(11-15-28)6-4-12-25;1-31(2,3)17-16-30-18-28-23-20(7-4-12-25-23)21-8-9-22(26-24(21)28)27-13-10-19(11-14-27)6-5-15-29;19-9-1-3-13-7-11-23(12-8-13)16-6-5-15-14-4-2-10-20-17(14)22-18(15)21-16;1-22(2,3)10-9-21-11-20-15-12(5-4-8-18-15)13-6-7-14(17)19-16(13)20;2*17-12-4-7-14-8-10-16(11-9-14)13-15-5-2-1-3-6-15;2*10-7-1-2-8-3-5-9-6-4-8/h4,7-9,12,20,32H,5-6,10-11,13-19H2,1-3H3;5,7-9,13,19H,4,6,10-12,14-18H2,1-3H3;4,7-9,12,19,29H,5-6,10-11,13-18H2,1-3H3;2,4-6,10,13H,1,3,7-9,11-12H2,(H,20,21,22);4-8H,9-11H2,1-3H3;1-3,5-6,8,17H,4,7,9-13H2;1-3,5-6,8-11,17H,4,7,12-13H2;8-10H,1-7H2;3-6,10H,1-2,7H2/q;;;;;;+1;;
InChIKeyMDTDKPYPVZBJKA-UHFFFAOYSA-N
XLogP31.48
TPSA356.71 Ų
H-Bond Donors8
H-Bond Acceptors32
Rotatable Bonds54
Heavy Atoms194
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002756.43
LogP ≤ 531.48
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)propan-1-ol;3-(1-benzylpyridin-1-ium-4-yl)propan-1-ol;2-[(5-chloro-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)methoxy]ethyl-trimethylsilane;5-[4-(3-fluoropropyl)piperidin-1-yl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-[[5-[4-(3-fluoropropyl)piperidin-1-yl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methoxy]ethyl-trimethylsilane;3-piperidin-4-ylpropan-1-ol;3-pyridin-4-ylpropan-1-ol;3-[1-[8-(2-trimethylsilylethoxymethyl)-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]piperidin-4-yl]propan-1-ol;3-[1-[8-(2-trimethylsilylethoxymethyl)-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]piperidin-4-yl]propoxymethanethiol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)propan-1-ol;3-(1-benzylpyridin-1-ium-4-yl)propan-1-ol;2-[(5-chloro-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)methoxy]ethyl-trimethylsilane;5-[4-(3-fluoropropyl)piperidin-1-yl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-[[5-[4-(3-fluoropropyl)piperidin-1-yl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methoxy]ethyl-trimethylsilane;3-piperidin-4-ylpropan-1-ol;3-pyridin-4-ylpropan-1-ol;3-[1-[8-(2-trimethylsilylethoxymethyl)-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]piperidin-4-yl]propan-1-ol;3-[1-[8-(2-trimethylsilylethoxymethyl)-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]piperidin-4-yl]propoxymethanethiol?
The IUPAC name of 3-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)propan-1-ol;3-(1-benzylpyridin-1-ium-4-yl)propan-1-ol;2-[(5-chloro-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)methoxy]ethyl-trimethylsilane;5-[4-(3-fluoropropyl)piperidin-1-yl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-[[5-[4-(3-fluoropropyl)piperidin-1-yl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methoxy]ethyl-trimethylsilane;3-piperidin-4-ylpropan-1-ol;3-pyridin-4-ylpropan-1-ol;3-[1-[8-(2-trimethylsilylethoxymethyl)-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]piperidin-4-yl]propan-1-ol;3-[1-[8-(2-trimethylsilylethoxymethyl)-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]piperidin-4-yl]propoxymethanethiol (CID 159537279) is 3-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)propan-1-ol;3-(1-benzylpyridin-1-ium-4-yl)propan-1-ol;2-[(5-chloro-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)methoxy]ethyl-trimethylsilane;5-[4-(3-fluoropropyl)piperidin-1-yl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-[[5-[4-(3-fluoropropyl)piperidin-1-yl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methoxy]ethyl-trimethylsilane;3-piperidin-4-ylpropan-1-ol;3-pyridin-4-ylpropan-1-ol;3-[1-[8-(2-trimethylsilylethoxymethyl)-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]piperidin-4-yl]propan-1-ol;3-[1-[8-(2-trimethylsilylethoxymethyl)-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]piperidin-4-yl]propoxymethanethiol.
What is the SMILES notation for 3-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)propan-1-ol;3-(1-benzylpyridin-1-ium-4-yl)propan-1-ol;2-[(5-chloro-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)methoxy]ethyl-trimethylsilane;5-[4-(3-fluoropropyl)piperidin-1-yl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-[[5-[4-(3-fluoropropyl)piperidin-1-yl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methoxy]ethyl-trimethylsilane;3-piperidin-4-ylpropan-1-ol;3-pyridin-4-ylpropan-1-ol;3-[1-[8-(2-trimethylsilylethoxymethyl)-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]piperidin-4-yl]propan-1-ol;3-[1-[8-(2-trimethylsilylethoxymethyl)-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]piperidin-4-yl]propoxymethanethiol?
The canonical SMILES for 3-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)propan-1-ol;3-(1-benzylpyridin-1-ium-4-yl)propan-1-ol;2-[(5-chloro-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)methoxy]ethyl-trimethylsilane;5-[4-(3-fluoropropyl)piperidin-1-yl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-[[5-[4-(3-fluoropropyl)piperidin-1-yl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methoxy]ethyl-trimethylsilane;3-piperidin-4-ylpropan-1-ol;3-pyridin-4-ylpropan-1-ol;3-[1-[8-(2-trimethylsilylethoxymethyl)-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]piperidin-4-yl]propan-1-ol;3-[1-[8-(2-trimethylsilylethoxymethyl)-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]piperidin-4-yl]propoxymethanethiol is C[Si](C)(C)CCOCn1c2ncccc2c2ccc(Cl)nc21.C[Si](C)(C)CCOCn1c2ncccc2c2ccc(N3CCC(CCCF)CC3)nc21.C[Si](C)(C)CCOCn1c2ncccc2c2ccc(N3CCC(CCCO)CC3)nc21.C[Si](C)(C)CCOCn1c2ncccc2c2ccc(N3CCC(CCCOCS)CC3)nc21.FCCCC1CCN(c2ccc3c(n2)[nH]c2ncccc23)CC1.OCCCC1=CCN(Cc2ccccc2)CC1.OCCCC1CCNCC1.OCCCc1cc[n+](Cc2ccccc2)cc1.OCCCc1ccncc1.
What is the InChIKey of 3-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)propan-1-ol;3-(1-benzylpyridin-1-ium-4-yl)propan-1-ol;2-[(5-chloro-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)methoxy]ethyl-trimethylsilane;5-[4-(3-fluoropropyl)piperidin-1-yl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-[[5-[4-(3-fluoropropyl)piperidin-1-yl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methoxy]ethyl-trimethylsilane;3-piperidin-4-ylpropan-1-ol;3-pyridin-4-ylpropan-1-ol;3-[1-[8-(2-trimethylsilylethoxymethyl)-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]piperidin-4-yl]propan-1-ol;3-[1-[8-(2-trimethylsilylethoxymethyl)-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]piperidin-4-yl]propoxymethanethiol?
The InChIKey is MDTDKPYPVZBJKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O2SSi.C24H35FN4OSi.C24H36N4O2Si.C18H21FN4.C16H20ClN3OSi.C15H21NO.C15H18NO.C8H17NO.C8H11NO/c1-33(2,3)17-16-30-18-29-24-21(7-4-12-26-24)22-8-9-23(27-25(22)29)28-13-10-20(11-14-28)6-5-15-31-19-32;1-31(2,3)17-16-30-18-29-23-20(7-5-13-26-23)21-8-9-22(27-24(21)29)28-14-10-19(11-15-28)6-4-12-25;1-31(2,3)17-16-30-18-28-23-20(7-4-12-25-23)21-8-9-22(26-24(21)28)27-13-10-19(11-14-27)6-5-15-29;19-9-1-3-13-7-11-23(12-8-13)16-6-5-15-14-4-2-10-20-17(14)22-18(15)21-16;1-22(2,3)10-9-21-11-20-15-12(5-4-8-18-15)13-6-7-14(17)19-16(13)20;2*17-12-4-7-14-8-10-16(11-9-14)13-15-5-2-1-3-6-15;2*10-7-1-2-8-3-5-9-6-4-8/h4,7-9,12,20,32H,5-6,10-11,13-19H2,1-3H3;5,7-9,13,19H,4,6,10-12,14-18H2,1-3H3;4,7-9,12,19,29H,5-6,10-11,13-18H2,1-3H3;2,4-6,10,13H,1,3,7-9,11-12H2,(H,20,21,22);4-8H,9-11H2,1-3H3;1-3,5-6,8,17H,4,7,9-13H2;1-3,5-6,8-11,17H,4,7,12-13H2;8-10H,1-7H2;3-6,10H,1-2,7H2/q;;;;;;+1;;.
What are the key properties of 3-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)propan-1-ol;3-(1-benzylpyridin-1-ium-4-yl)propan-1-ol;2-[(5-chloro-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)methoxy]ethyl-trimethylsilane;5-[4-(3-fluoropropyl)piperidin-1-yl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-[[5-[4-(3-fluoropropyl)piperidin-1-yl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methoxy]ethyl-trimethylsilane;3-piperidin-4-ylpropan-1-ol;3-pyridin-4-ylpropan-1-ol;3-[1-[8-(2-trimethylsilylethoxymethyl)-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]piperidin-4-yl]propan-1-ol;3-[1-[8-(2-trimethylsilylethoxymethyl)-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]piperidin-4-yl]propoxymethanethiol?
3-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)propan-1-ol;3-(1-benzylpyridin-1-ium-4-yl)propan-1-ol;2-[(5-chloro-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)methoxy]ethyl-trimethylsilane;5-[4-(3-fluoropropyl)piperidin-1-yl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-[[5-[4-(3-fluoropropyl)piperidin-1-yl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methoxy]ethyl-trimethylsilane;3-piperidin-4-ylpropan-1-ol;3-pyridin-4-ylpropan-1-ol;3-[1-[8-(2-trimethylsilylethoxymethyl)-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]piperidin-4-yl]propan-1-ol;3-[1-[8-(2-trimethylsilylethoxymethyl)-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]piperidin-4-yl]propoxymethanethiol has a molecular weight of 2756.43 g/mol, XLogP of 31.48, 54 rotatable bonds, 8 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)propan-1-ol;3-(1-benzylpyridin-1-ium-4-yl)propan-1-ol;2-[(5-chloro-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)methoxy]ethyl-trimethylsilane;5-[4-(3-fluoropropyl)piperidin-1-yl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-[[5-[4-(3-fluoropropyl)piperidin-1-yl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methoxy]ethyl-trimethylsilane;3-piperidin-4-ylpropan-1-ol;3-pyridin-4-ylpropan-1-ol;3-[1-[8-(2-trimethylsilylethoxymethyl)-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]piperidin-4-yl]propan-1-ol;3-[1-[8-(2-trimethylsilylethoxymethyl)-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]piperidin-4-yl]propoxymethanethiol is sourced from PubChem (CID 159537279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).