8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(3-methylidenecyclopenten-1-yl)-2,8-diazaspiro[4.5]decan-3-one;8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(1-methylidene-1-oxo-2,3-dihydrothiophen-4-yl)-2,8-diazaspiro[4.5]decan-1-one;8-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-2-(3-methylidenecyclopenten-1-yl)-2,8-diazaspiro[4.5]decan-1-one;8-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-2-(3-methylidenecyclopenten-1-yl)-2,8-diazaspiro[4.5]decan-3-one;8-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-2-(1-methylidene-1-oxo-2,3-dihydrothiophen-4-yl)-2,8-diazaspiro[4.5]decan-1-one;8-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-2-(1-methylidene-1-oxo-2,3-dihydrothiophen-4-yl)-2,8-diazaspiro[4.5]decan-3-one
C139H176N32O19S3 — CID 159456625
Data last refreshed: (MolForge compound catalog, from PubChem)
About 8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(3-methylidenecyclopenten-1-yl)-2,8-diazaspiro[4.5]decan-3-one;8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(1-methylidene-1-oxo-2,3-dihydrothiophen-4-yl)-2,8-diazaspiro[4.5]decan-1-one;8-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-2-(3-methylidenecyclopenten-1-yl)-2,8-diazaspiro[4.5]decan-1-one;8-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-2-(3-methylidenecyclopenten-1-yl)-2,8-diazaspiro[4.5]decan-3-one;8-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-2-(1-methylidene-1-oxo-2,3-dihydrothiophen-4-yl)-2,8-diazaspiro[4.5]decan-1-one;8-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-2-(1-methylidene-1-oxo-2,3-dihydrothiophen-4-yl)-2,8-diazaspiro[4.5]decan-3-one
8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(3-methylidenecyclopenten-1-yl)-2,8-diazaspiro[4.5]decan-3-one;8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(1-methylidene-1-oxo-2,3-dihydrothiophen-4-yl)-2,8-diazaspiro[4.5]decan-1-one;8-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-2-(3-methylidenecyclopenten-1-yl)-2,8-diazaspiro[4.5]decan-1-one;8-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-2-(3-methylidenecyclopenten-1-yl)-2,8-diazaspiro[4.5]decan-3-one;8-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-2-(1-methylidene-1-oxo-2,3-dihydrothiophen-4-yl)-2,8-diazaspiro[4.5]decan-1-one;8-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-2-(1-methylidene-1-oxo-2,3-dihydrothiophen-4-yl)-2,8-diazaspiro[4.5]decan-3-one (PubChem CID 159456625) has the molecular formula C139H176N32O19S3 and a molecular weight of 2695.34 g/mol. Its IUPAC name is 8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(3-methylidenecyclopenten-1-yl)-2,8-diazaspiro[4.5]decan-3-one;8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(1-methylidene-1-oxo-2,3-dihydrothiophen-4-yl)-2,8-diazaspiro[4.5]decan-1-one;8-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-2-(3-methylidenecyclopenten-1-yl)-2,8-diazaspiro[4.5]decan-1-one;8-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-2-(3-methylidenecyclopenten-1-yl)-2,8-diazaspiro[4.5]decan-3-one;8-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-2-(1-methylidene-1-oxo-2,3-dihydrothiophen-4-yl)-2,8-diazaspiro[4.5]decan-1-one;8-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-2-(1-methylidene-1-oxo-2,3-dihydrothiophen-4-yl)-2,8-diazaspiro[4.5]decan-3-one.
Molecular Properties
| Compound Name | 8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(3-methylidenecyclopenten-1-yl)-2,8-diazaspiro[4.5]decan-3-one;8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(1-methylidene-1-oxo-2,3-dihydrothiophen-4-yl)-2,8-diazaspiro[4.5]decan-1-one;8-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-2-(3-methylidenecyclopenten-1-yl)-2,8-diazaspiro[4.5]decan-1-one;8-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-2-(3-methylidenecyclopenten-1-yl)-2,8-diazaspiro[4.5]decan-3-one;8-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-2-(1-methylidene-1-oxo-2,3-dihydrothiophen-4-yl)-2,8-diazaspiro[4.5]decan-1-one;8-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-2-(1-methylidene-1-oxo-2,3-dihydrothiophen-4-yl)-2,8-diazaspiro[4.5]decan-3-one |
|---|---|
| PubChem CID | 159456625 |
| Molecular Formula | C139H176N32O19S3 |
| Molecular Weight | 2695.34 g/mol |
| Exact Mass | 2693.30 |
| IUPAC Name | 8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(3-methylidenecyclopenten-1-yl)-2,8-diazaspiro[4.5]decan-3-one;8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(1-methylidene-1-oxo-2,3-dihydrothiophen-4-yl)-2,8-diazaspiro[4.5]decan-1-one;8-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-2-(3-methylidenecyclopenten-1-yl)-2,8-diazaspiro[4.5]decan-1-one;8-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-2-(3-methylidenecyclopenten-1-yl)-2,8-diazaspiro[4.5]decan-3-one;8-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-2-(1-methylidene-1-oxo-2,3-dihydrothiophen-4-yl)-2,8-diazaspiro[4.5]decan-1-one;8-[2-hydroxy-2-[2-methyl-6-(tetrazol-1-yl)-3-pyridinyl]ethyl]-2-(1-methylidene-1-oxo-2,3-dihydrothiophen-4-yl)-2,8-diazaspiro[4.5]decan-3-one |
| SMILES | C=C1C=C(N2CC3(CCN(CC(O)c4ccc(-n5cnnn5)nc4C)CC3)CC2=O)CC1.C=C1C=C(N2CC3(CCN(C[C@H](O)c4ccc5c(c4C)COC5=O)CC3)CC2=O)CC1.C=C1C=C(N2CCC3(CCN(CC(O)c4ccc(-n5cnnn5)nc4C)CC3)C2=O)CC1.C=S1(=O)C=C(N2CC3(CCN(CC(O)c4ccc(-n5cnnn5)nc4C)CC3)CC2=O)CC1.C=S1(=O)C=C(N2CCC3(CCN(CC(O)c4ccc(-n5cnnn5)nc4C)CC3)C2=O)CC1.C=S1(=O)C=C(N2CCC3(CCN(C[C@H](O)c4ccc5c(c4C)COC5=O)CC3)C2=O)CC1 |
| InChI | InChI=1S/C25H30N2O4.C24H30N2O5S.2C23H29N7O2.2C22H29N7O3S/c1-16-3-4-18(11-16)27-15-25(12-23(27)29)7-9-26(10-8-25)13-22(28)19-5-6-20-21(17(19)2)14-31-24(20)30;1-16-18(3-4-19-20(16)14-31-22(19)28)21(27)13-25-9-6-24(7-10-25)8-11-26(23(24)29)17-5-12-32(2,30)15-17;1-16-3-4-18(13-16)29-12-9-23(22(29)32)7-10-28(11-8-23)14-20(31)19-5-6-21(25-17(19)2)30-15-24-26-27-30;1-16-3-4-18(11-16)29-14-23(12-22(29)32)7-9-28(10-8-23)13-20(31)19-5-6-21(25-17(19)2)30-15-24-26-27-30;1-16-18(3-4-20(24-16)29-15-23-25-26-29)19(30)13-27-9-6-22(7-10-27)8-11-28(21(22)31)17-5-12-33(2,32)14-17;1-16-18(3-4-20(24-16)29-15-23-25-26-29)19(30)12-27-8-6-22(7-9-27)11-21(31)28(14-22)17-5-10-33(2,32)13-17/h5-6,11,22,28H,1,3-4,7-10,12-15H2,2H3;3-4,15,21,27H,2,5-14H2,1H3;5-6,13,15,20,31H,1,3-4,7-12,14H2,2H3;5-6,11,15,20,31H,1,3-4,7-10,12-14H2,2H3;3-4,14-15,19,30H,2,5-13H2,1H3;3-4,13,15,19,30H,2,5-12,14H2,1H3/t22-;21-,32?;;;;/m00..../s1 |
| InChIKey | LUBBTWOBUXAWMW-NWUNCUEVSA-N |
| XLogP | 10.47 |
| TPSA | 592.45 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 45 |
| Rotatable Bonds | 28 |
| Heavy Atoms | 193 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2695.34 |
| LogP ≤ 5 | 10.47 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 45 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
|---|
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Sources
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