(3S)-1-cyclohexyl-3-hydroxypyrrolidin-2-one;(3S)-3-hydroxy-1-[1-[[(2S)-6-[[5-(2H-pyrrol-3-yl)-2-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-2-yl]methyl]piperidin-4-yl]pyrrolidin-2-one;(3S)-3-hydroxy-1-[1-[[(2S)-6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-2-yl]methyl]piperidin-4-yl]pyrrolidin-2-one;methane;[(2S)-6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-2-yl]methyl methanesulfonate

C94H125N13O17SSi2 — CID 158207539

IUPAC(3S)-1-cyclohexyl-3-hydroxypyrrolidin-2-one;(3S)-3-hydroxy-1-[1-[[(2S)-6-[[5-(2H-pyrrol-3-yl)-2-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-2-yl]methyl]piperidin-4-yl]pyrrolidin-2-one;(3S)-3-hydroxy-1-[1-[[(2S)-6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-2-yl]methyl]piperidin-4-yl]pyrrolidin-2-one;methane;[(2S)-6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-2-yl]methyl methanesulfonate
SMILESC.C[Si](C)(C)CCOCn1nccc1-c1ccc(Oc2ccc3c(c2)O[C@H](CN2CCC(N4CC[C@H](O)C4=O)CC2)C3)nc1.C[Si](C)(C)CCOCn1nccc1-c1ccc(Oc2ccc3c(c2)O[C@H](COS(C)(=O)=O)C3)nc1.O=C1[C@@H](O)CCN1C1CCCCC1.O=C1[C@@H](O)CCN1C1CCN(C[C@@H]2Cc3ccc(Oc4ccc(C5=CC=NC5)cn4)cc3O2)CC1
InChIInChI=1S/C32H43N5O5Si.C27H30N4O4.C24H31N3O6SSi.C10H17NO2.CH4/c1-43(2,3)17-16-40-22-37-28(8-12-34-37)24-5-7-31(33-20-24)42-26-6-4-23-18-27(41-30(23)19-26)21-35-13-9-25(10-14-35)36-15-11-29(38)32(36)39;32-24-8-12-31(27(24)33)21-6-10-30(11-7-21)17-23-13-18-1-3-22(14-25(18)34-23)35-26-4-2-19(16-29-26)20-5-9-28-15-20;1-34(28,29)31-16-21-13-18-5-7-20(14-23(18)32-21)33-24-8-6-19(15-25-24)22-9-10-26-27(22)17-30-11-12-35(2,3)4;12-9-6-7-11(10(9)13)8-4-2-1-3-5-8;/h4-8,12,19-20,25,27,29,38H,9-11,13-18,21-22H2,1-3H3;1-5,9,14,16,21,23-24,32H,6-8,10-13,15,17H2;5-10,14-15,21H,11-13,16-17H2,1-4H3;8-9,12H,1-7H2;1H4/t27-,29-;23-,24-;21-;9-;/m0000./s1
InChIKeyGBRFMOPOVJBGAW-NLJXEHAMSA-N
MW1797.35 g/mol
LogP12.99
Rot. Bonds29

About (3S)-1-cyclohexyl-3-hydroxypyrrolidin-2-one;(3S)-3-hydroxy-1-[1-[[(2S)-6-[[5-(2H-pyrrol-3-yl)-2-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-2-yl]methyl]piperidin-4-yl]pyrrolidin-2-one;(3S)-3-hydroxy-1-[1-[[(2S)-6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-2-yl]methyl]piperidin-4-yl]pyrrolidin-2-one;methane;[(2S)-6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-2-yl]methyl methanesulfonate

(3S)-1-cyclohexyl-3-hydroxypyrrolidin-2-one;(3S)-3-hydroxy-1-[1-[[(2S)-6-[[5-(2H-pyrrol-3-yl)-2-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-2-yl]methyl]piperidin-4-yl]pyrrolidin-2-one;(3S)-3-hydroxy-1-[1-[[(2S)-6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-2-yl]methyl]piperidin-4-yl]pyrrolidin-2-one;methane;[(2S)-6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-2-yl]methyl methanesulfonate (PubChem CID 158207539) has the molecular formula C94H125N13O17SSi2 and a molecular weight of 1797.35 g/mol. Its IUPAC name is (3S)-1-cyclohexyl-3-hydroxypyrrolidin-2-one;(3S)-3-hydroxy-1-[1-[[(2S)-6-[[5-(2H-pyrrol-3-yl)-2-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-2-yl]methyl]piperidin-4-yl]pyrrolidin-2-one;(3S)-3-hydroxy-1-[1-[[(2S)-6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-2-yl]methyl]piperidin-4-yl]pyrrolidin-2-one;methane;[(2S)-6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-2-yl]methyl methanesulfonate.

Molecular Properties

Compound Name(3S)-1-cyclohexyl-3-hydroxypyrrolidin-2-one;(3S)-3-hydroxy-1-[1-[[(2S)-6-[[5-(2H-pyrrol-3-yl)-2-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-2-yl]methyl]piperidin-4-yl]pyrrolidin-2-one;(3S)-3-hydroxy-1-[1-[[(2S)-6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-2-yl]methyl]piperidin-4-yl]pyrrolidin-2-one;methane;[(2S)-6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-2-yl]methyl methanesulfonate
PubChem CID158207539
Molecular FormulaC94H125N13O17SSi2
Molecular Weight1797.35 g/mol
Exact Mass1795.86
IUPAC Name(3S)-1-cyclohexyl-3-hydroxypyrrolidin-2-one;(3S)-3-hydroxy-1-[1-[[(2S)-6-[[5-(2H-pyrrol-3-yl)-2-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-2-yl]methyl]piperidin-4-yl]pyrrolidin-2-one;(3S)-3-hydroxy-1-[1-[[(2S)-6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-2-yl]methyl]piperidin-4-yl]pyrrolidin-2-one;methane;[(2S)-6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-2-yl]methyl methanesulfonate
SMILESC.C[Si](C)(C)CCOCn1nccc1-c1ccc(Oc2ccc3c(c2)O[C@H](CN2CCC(N4CC[C@H](O)C4=O)CC2)C3)nc1.C[Si](C)(C)CCOCn1nccc1-c1ccc(Oc2ccc3c(c2)O[C@H](COS(C)(=O)=O)C3)nc1.O=C1[C@@H](O)CCN1C1CCCCC1.O=C1[C@@H](O)CCN1C1CCN(C[C@@H]2Cc3ccc(Oc4ccc(C5=CC=NC5)cn4)cc3O2)CC1
InChIInChI=1S/C32H43N5O5Si.C27H30N4O4.C24H31N3O6SSi.C10H17NO2.CH4/c1-43(2,3)17-16-40-22-37-28(8-12-34-37)24-5-7-31(33-20-24)42-26-6-4-23-18-27(41-30(23)19-26)21-35-13-9-25(10-14-35)36-15-11-29(38)32(36)39;32-24-8-12-31(27(24)33)21-6-10-30(11-7-21)17-23-13-18-1-3-22(14-25(18)34-23)35-26-4-2-19(16-29-26)20-5-9-28-15-20;1-34(28,29)31-16-21-13-18-5-7-20(14-23(18)32-21)33-24-8-6-19(15-25-24)22-9-10-26-27(22)17-30-11-12-35(2,3)4;12-9-6-7-11(10(9)13)8-4-2-1-3-5-8;/h4-8,12,19-20,25,27,29,38H,9-11,13-18,21-22H2,1-3H3;1-5,9,14,16,21,23-24,32H,6-8,10-13,15,17H2;5-10,14-15,21H,11-13,16-17H2,1-4H3;8-9,12H,1-7H2;1H4/t27-,29-;23-,24-;21-;9-;/m0000./s1
InChIKeyGBRFMOPOVJBGAW-NLJXEHAMSA-N
XLogP12.99
TPSA331.98 Ų
H-Bond Donors3
H-Bond Acceptors27
Rotatable Bonds29
Heavy Atoms127
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001797.35
LogP ≤ 512.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (3S)-1-cyclohexyl-3-hydroxypyrrolidin-2-one;(3S)-3-hydroxy-1-[1-[[(2S)-6-[[5-(2H-pyrrol-3-yl)-2-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-2-yl]methyl]piperidin-4-yl]pyrrolidin-2-one;(3S)-3-hydroxy-1-[1-[[(2S)-6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-2-yl]methyl]piperidin-4-yl]pyrrolidin-2-one;methane;[(2S)-6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-2-yl]methyl methanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-cyclohexyl-3-hydroxypyrrolidin-2-one;(3S)-3-hydroxy-1-[1-[[(2S)-6-[[5-(2H-pyrrol-3-yl)-2-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-2-yl]methyl]piperidin-4-yl]pyrrolidin-2-one;(3S)-3-hydroxy-1-[1-[[(2S)-6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-2-yl]methyl]piperidin-4-yl]pyrrolidin-2-one;methane;[(2S)-6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-2-yl]methyl methanesulfonate?
The IUPAC name of (3S)-1-cyclohexyl-3-hydroxypyrrolidin-2-one;(3S)-3-hydroxy-1-[1-[[(2S)-6-[[5-(2H-pyrrol-3-yl)-2-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-2-yl]methyl]piperidin-4-yl]pyrrolidin-2-one;(3S)-3-hydroxy-1-[1-[[(2S)-6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-2-yl]methyl]piperidin-4-yl]pyrrolidin-2-one;methane;[(2S)-6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-2-yl]methyl methanesulfonate (CID 158207539) is (3S)-1-cyclohexyl-3-hydroxypyrrolidin-2-one;(3S)-3-hydroxy-1-[1-[[(2S)-6-[[5-(2H-pyrrol-3-yl)-2-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-2-yl]methyl]piperidin-4-yl]pyrrolidin-2-one;(3S)-3-hydroxy-1-[1-[[(2S)-6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-2-yl]methyl]piperidin-4-yl]pyrrolidin-2-one;methane;[(2S)-6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-2-yl]methyl methanesulfonate.
What is the SMILES notation for (3S)-1-cyclohexyl-3-hydroxypyrrolidin-2-one;(3S)-3-hydroxy-1-[1-[[(2S)-6-[[5-(2H-pyrrol-3-yl)-2-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-2-yl]methyl]piperidin-4-yl]pyrrolidin-2-one;(3S)-3-hydroxy-1-[1-[[(2S)-6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-2-yl]methyl]piperidin-4-yl]pyrrolidin-2-one;methane;[(2S)-6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-2-yl]methyl methanesulfonate?
The canonical SMILES for (3S)-1-cyclohexyl-3-hydroxypyrrolidin-2-one;(3S)-3-hydroxy-1-[1-[[(2S)-6-[[5-(2H-pyrrol-3-yl)-2-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-2-yl]methyl]piperidin-4-yl]pyrrolidin-2-one;(3S)-3-hydroxy-1-[1-[[(2S)-6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-2-yl]methyl]piperidin-4-yl]pyrrolidin-2-one;methane;[(2S)-6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-2-yl]methyl methanesulfonate is C.C[Si](C)(C)CCOCn1nccc1-c1ccc(Oc2ccc3c(c2)O[C@H](CN2CCC(N4CC[C@H](O)C4=O)CC2)C3)nc1.C[Si](C)(C)CCOCn1nccc1-c1ccc(Oc2ccc3c(c2)O[C@H](COS(C)(=O)=O)C3)nc1.O=C1[C@@H](O)CCN1C1CCCCC1.O=C1[C@@H](O)CCN1C1CCN(C[C@@H]2Cc3ccc(Oc4ccc(C5=CC=NC5)cn4)cc3O2)CC1.
What is the InChIKey of (3S)-1-cyclohexyl-3-hydroxypyrrolidin-2-one;(3S)-3-hydroxy-1-[1-[[(2S)-6-[[5-(2H-pyrrol-3-yl)-2-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-2-yl]methyl]piperidin-4-yl]pyrrolidin-2-one;(3S)-3-hydroxy-1-[1-[[(2S)-6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-2-yl]methyl]piperidin-4-yl]pyrrolidin-2-one;methane;[(2S)-6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-2-yl]methyl methanesulfonate?
The InChIKey is GBRFMOPOVJBGAW-NLJXEHAMSA-N. The full InChI is InChI=1S/C32H43N5O5Si.C27H30N4O4.C24H31N3O6SSi.C10H17NO2.CH4/c1-43(2,3)17-16-40-22-37-28(8-12-34-37)24-5-7-31(33-20-24)42-26-6-4-23-18-27(41-30(23)19-26)21-35-13-9-25(10-14-35)36-15-11-29(38)32(36)39;32-24-8-12-31(27(24)33)21-6-10-30(11-7-21)17-23-13-18-1-3-22(14-25(18)34-23)35-26-4-2-19(16-29-26)20-5-9-28-15-20;1-34(28,29)31-16-21-13-18-5-7-20(14-23(18)32-21)33-24-8-6-19(15-25-24)22-9-10-26-27(22)17-30-11-12-35(2,3)4;12-9-6-7-11(10(9)13)8-4-2-1-3-5-8;/h4-8,12,19-20,25,27,29,38H,9-11,13-18,21-22H2,1-3H3;1-5,9,14,16,21,23-24,32H,6-8,10-13,15,17H2;5-10,14-15,21H,11-13,16-17H2,1-4H3;8-9,12H,1-7H2;1H4/t27-,29-;23-,24-;21-;9-;/m0000./s1.
What are the key properties of (3S)-1-cyclohexyl-3-hydroxypyrrolidin-2-one;(3S)-3-hydroxy-1-[1-[[(2S)-6-[[5-(2H-pyrrol-3-yl)-2-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-2-yl]methyl]piperidin-4-yl]pyrrolidin-2-one;(3S)-3-hydroxy-1-[1-[[(2S)-6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-2-yl]methyl]piperidin-4-yl]pyrrolidin-2-one;methane;[(2S)-6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-2-yl]methyl methanesulfonate?
(3S)-1-cyclohexyl-3-hydroxypyrrolidin-2-one;(3S)-3-hydroxy-1-[1-[[(2S)-6-[[5-(2H-pyrrol-3-yl)-2-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-2-yl]methyl]piperidin-4-yl]pyrrolidin-2-one;(3S)-3-hydroxy-1-[1-[[(2S)-6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-2-yl]methyl]piperidin-4-yl]pyrrolidin-2-one;methane;[(2S)-6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-2-yl]methyl methanesulfonate has a molecular weight of 1797.35 g/mol, XLogP of 12.99, 29 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-cyclohexyl-3-hydroxypyrrolidin-2-one;(3S)-3-hydroxy-1-[1-[[(2S)-6-[[5-(2H-pyrrol-3-yl)-2-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-2-yl]methyl]piperidin-4-yl]pyrrolidin-2-one;(3S)-3-hydroxy-1-[1-[[(2S)-6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-2-yl]methyl]piperidin-4-yl]pyrrolidin-2-one;methane;[(2S)-6-[[5-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-2-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-2-yl]methyl methanesulfonate is sourced from PubChem (CID 158207539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).