C175H227N15O32 — CID 158379744
(2S)-1-benzoyl-2-methyl-2-prop-2-enylpiperidin-3-one;tert-butyl (2R)-2-benzyl-4-(4-methylbenzoyl)-3-oxo-2-prop-2-enylpiperazine-1-carboxylate;tert-butyl (2S)-2-(2-cyanoethyl)-4-(4-methylbenzoyl)-3-oxo-2-prop-2-enylpiperazine-1-carboxylate;tert-butyl (2S)-4-(4-methylbenzoyl)-3-oxo-2-(3-oxobutyl)-2-prop-2-enylpiperazine-1-carboxylate;tert-butyl (2R)-4-(4-methylbenzoyl)-3-oxo-2-(phenylmethoxycarbonylaminomethyl)-2-prop-2-enylpiperazine-1-carboxylate;tert-butyl (2S)-2-methyl-4-(4-methylbenzoyl)-3-oxo-2-prop-2-enylpiperazine-1-carboxylate;tert-butyl (2S)-2-methyl-3-oxo-2-prop-2-enylpiperidine-1-carboxylate;tert-butyl (2R)-3-oxo-2-(phenylmethoxymethyl)-2-prop-2-enylpiperidine-1-carboxylate (PubChem CID 158379744) has the molecular formula C175H227N15O32 and a molecular weight of 3052.81 g/mol. Its IUPAC name is (2S)-1-benzoyl-2-methyl-2-prop-2-enylpiperidin-3-one;tert-butyl (2R)-2-benzyl-4-(4-methylbenzoyl)-3-oxo-2-prop-2-enylpiperazine-1-carboxylate;tert-butyl (2S)-2-(2-cyanoethyl)-4-(4-methylbenzoyl)-3-oxo-2-prop-2-enylpiperazine-1-carboxylate;tert-butyl (2S)-4-(4-methylbenzoyl)-3-oxo-2-(3-oxobutyl)-2-prop-2-enylpiperazine-1-carboxylate;tert-butyl (2R)-4-(4-methylbenzoyl)-3-oxo-2-(phenylmethoxycarbonylaminomethyl)-2-prop-2-enylpiperazine-1-carboxylate;tert-butyl (2S)-2-methyl-4-(4-methylbenzoyl)-3-oxo-2-prop-2-enylpiperazine-1-carboxylate;tert-butyl (2S)-2-methyl-3-oxo-2-prop-2-enylpiperidine-1-carboxylate;tert-butyl (2R)-3-oxo-2-(phenylmethoxymethyl)-2-prop-2-enylpiperidine-1-carboxylate.
| Compound Name | (2S)-1-benzoyl-2-methyl-2-prop-2-enylpiperidin-3-one;tert-butyl (2R)-2-benzyl-4-(4-methylbenzoyl)-3-oxo-2-prop-2-enylpiperazine-1-carboxylate;tert-butyl (2S)-2-(2-cyanoethyl)-4-(4-methylbenzoyl)-3-oxo-2-prop-2-enylpiperazine-1-carboxylate;tert-butyl (2S)-4-(4-methylbenzoyl)-3-oxo-2-(3-oxobutyl)-2-prop-2-enylpiperazine-1-carboxylate;tert-butyl (2R)-4-(4-methylbenzoyl)-3-oxo-2-(phenylmethoxycarbonylaminomethyl)-2-prop-2-enylpiperazine-1-carboxylate;tert-butyl (2S)-2-methyl-4-(4-methylbenzoyl)-3-oxo-2-prop-2-enylpiperazine-1-carboxylate;tert-butyl (2S)-2-methyl-3-oxo-2-prop-2-enylpiperidine-1-carboxylate;tert-butyl (2R)-3-oxo-2-(phenylmethoxymethyl)-2-prop-2-enylpiperidine-1-carboxylate |
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| PubChem CID | 158379744 |
| Molecular Formula | C175H227N15O32 |
| Molecular Weight | 3052.81 g/mol |
| Exact Mass | 3050.66 |
| IUPAC Name | (2S)-1-benzoyl-2-methyl-2-prop-2-enylpiperidin-3-one;tert-butyl (2R)-2-benzyl-4-(4-methylbenzoyl)-3-oxo-2-prop-2-enylpiperazine-1-carboxylate;tert-butyl (2S)-2-(2-cyanoethyl)-4-(4-methylbenzoyl)-3-oxo-2-prop-2-enylpiperazine-1-carboxylate;tert-butyl (2S)-4-(4-methylbenzoyl)-3-oxo-2-(3-oxobutyl)-2-prop-2-enylpiperazine-1-carboxylate;tert-butyl (2R)-4-(4-methylbenzoyl)-3-oxo-2-(phenylmethoxycarbonylaminomethyl)-2-prop-2-enylpiperazine-1-carboxylate;tert-butyl (2S)-2-methyl-4-(4-methylbenzoyl)-3-oxo-2-prop-2-enylpiperazine-1-carboxylate;tert-butyl (2S)-2-methyl-3-oxo-2-prop-2-enylpiperidine-1-carboxylate;tert-butyl (2R)-3-oxo-2-(phenylmethoxymethyl)-2-prop-2-enylpiperidine-1-carboxylate |
| SMILES | C=CC[C@@]1(C)C(=O)CCCN1C(=O)OC(C)(C)C.C=CC[C@@]1(C)C(=O)CCCN1C(=O)c1ccccc1.C=CC[C@@]1(C)C(=O)N(C(=O)c2ccc(C)cc2)CCN1C(=O)OC(C)(C)C.C=CC[C@@]1(CCC#N)C(=O)N(C(=O)c2ccc(C)cc2)CCN1C(=O)OC(C)(C)C.C=CC[C@@]1(CCC(C)=O)C(=O)N(C(=O)c2ccc(C)cc2)CCN1C(=O)OC(C)(C)C.C=CC[C@@]1(CNC(=O)OCc2ccccc2)C(=O)N(C(=O)c2ccc(C)cc2)CCN1C(=O)OC(C)(C)C.C=CC[C@@]1(COCc2ccccc2)C(=O)CCCN1C(=O)OC(C)(C)C.C=CC[C@@]1(Cc2ccccc2)C(=O)N(C(=O)c2ccc(C)cc2)CCN1C(=O)OC(C)(C)C |
| InChI | InChI=1S/C29H35N3O6.C27H32N2O4.C24H32N2O5.C23H29N3O4.C21H28N2O4.C21H29NO4.C16H19NO2.C14H23NO3/c1-6-16-29(20-30-26(35)37-19-22-10-8-7-9-11-22)25(34)31(24(33)23-14-12-21(2)13-15-23)17-18-32(29)27(36)38-28(3,4)5;1-6-16-27(19-21-10-8-7-9-11-21)24(31)28(23(30)22-14-12-20(2)13-15-22)17-18-29(27)25(32)33-26(3,4)5;1-7-13-24(14-12-18(3)27)21(29)25(20(28)19-10-8-17(2)9-11-19)15-16-26(24)22(30)31-23(4,5)6;1-6-12-23(13-7-14-24)20(28)25(19(27)18-10-8-17(2)9-11-18)15-16-26(23)21(29)30-22(3,4)5;1-7-12-21(6)18(25)22(17(24)16-10-8-15(2)9-11-16)13-14-23(21)19(26)27-20(3,4)5;1-5-13-21(16-25-15-17-10-7-6-8-11-17)18(23)12-9-14-22(21)19(24)26-20(2,3)4;1-3-11-16(2)14(18)10-7-12-17(16)15(19)13-8-5-4-6-9-13;1-6-9-14(5)11(16)8-7-10-15(14)12(17)18-13(2,3)4/h6-15H,1,16-20H2,2-5H3,(H,30,35);6-15H,1,16-19H2,2-5H3;7-11H,1,12-16H2,2-6H3;6,8-11H,1,7,12-13,15-16H2,2-5H3;7-11H,1,12-14H2,2-6H3;5-8,10-11H,1,9,12-16H2,2-4H3;3-6,8-9H,1,7,10-12H2,2H3;6H,1,7-10H2,2-5H3/t29-;27-;24-;23-;2*21-;16-;14-/m11110100/s1 |
| InChIKey | GVQJNOTYCKPEAE-WHYZKEKCSA-N |
| XLogP | 30.37 |
| TPSA | 553.62 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 33 |
| Rotatable Bonds | 37 |
| Heavy Atoms | 222 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3052.81 |
| LogP ≤ 5 | 30.37 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 33 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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