C165H214BrCl2IN34O21 — CID 167712047
3-bromopiperidine-2,6-dione;tert-butyl 4-[1-(oxan-2-yl)pyrazol-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;6-(chloromethyl)-1H-benzo[cd]indol-2-one;4-iodo-1H-pyrazole;1-[(4-methoxyphenyl)methyl]-6-[[4-[4-(1-methylcyclobutanecarbonyl)piperazin-1-yl]pyrazol-1-yl]methyl]benzo[cd]indol-2-one;6-[[4-[4-(1-methylcyclobutanecarbonyl)piperazin-1-yl]pyrazol-1-yl]methyl]-1H-benzo[cd]indol-2-one;3-[6-[[4-[4-(1-methylcyclobutanecarbonyl)piperazin-1-yl]pyrazol-1-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;1-methylcyclobutane-1-carboxylic acid;(1-methylcyclobutyl)-[4-(1H-pyrazol-4-yl)piperazin-1-yl]methanone;molecular hydrogen;oxane;1-(1H-pyrazol-4-yl)piperazine;hydrochloride (PubChem CID 167712047) has the molecular formula C165H214BrCl2IN34O21 and a molecular weight of 3287.46 g/mol. Its IUPAC name is 3-bromopiperidine-2,6-dione;tert-butyl 4-[1-(oxan-2-yl)pyrazol-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;6-(chloromethyl)-1H-benzo[cd]indol-2-one;4-iodo-1H-pyrazole;1-[(4-methoxyphenyl)methyl]-6-[[4-[4-(1-methylcyclobutanecarbonyl)piperazin-1-yl]pyrazol-1-yl]methyl]benzo[cd]indol-2-one;6-[[4-[4-(1-methylcyclobutanecarbonyl)piperazin-1-yl]pyrazol-1-yl]methyl]-1H-benzo[cd]indol-2-one;3-[6-[[4-[4-(1-methylcyclobutanecarbonyl)piperazin-1-yl]pyrazol-1-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;1-methylcyclobutane-1-carboxylic acid;(1-methylcyclobutyl)-[4-(1H-pyrazol-4-yl)piperazin-1-yl]methanone;molecular hydrogen;oxane;1-(1H-pyrazol-4-yl)piperazine;hydrochloride.
| Compound Name | 3-bromopiperidine-2,6-dione;tert-butyl 4-[1-(oxan-2-yl)pyrazol-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;6-(chloromethyl)-1H-benzo[cd]indol-2-one;4-iodo-1H-pyrazole;1-[(4-methoxyphenyl)methyl]-6-[[4-[4-(1-methylcyclobutanecarbonyl)piperazin-1-yl]pyrazol-1-yl]methyl]benzo[cd]indol-2-one;6-[[4-[4-(1-methylcyclobutanecarbonyl)piperazin-1-yl]pyrazol-1-yl]methyl]-1H-benzo[cd]indol-2-one;3-[6-[[4-[4-(1-methylcyclobutanecarbonyl)piperazin-1-yl]pyrazol-1-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;1-methylcyclobutane-1-carboxylic acid;(1-methylcyclobutyl)-[4-(1H-pyrazol-4-yl)piperazin-1-yl]methanone;molecular hydrogen;oxane;1-(1H-pyrazol-4-yl)piperazine;hydrochloride |
|---|---|
| PubChem CID | 167712047 |
| Molecular Formula | C165H214BrCl2IN34O21 |
| Molecular Weight | 3287.46 g/mol |
| Exact Mass | 3283.43 |
| IUPAC Name | 3-bromopiperidine-2,6-dione;tert-butyl 4-[1-(oxan-2-yl)pyrazol-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;6-(chloromethyl)-1H-benzo[cd]indol-2-one;4-iodo-1H-pyrazole;1-[(4-methoxyphenyl)methyl]-6-[[4-[4-(1-methylcyclobutanecarbonyl)piperazin-1-yl]pyrazol-1-yl]methyl]benzo[cd]indol-2-one;6-[[4-[4-(1-methylcyclobutanecarbonyl)piperazin-1-yl]pyrazol-1-yl]methyl]-1H-benzo[cd]indol-2-one;3-[6-[[4-[4-(1-methylcyclobutanecarbonyl)piperazin-1-yl]pyrazol-1-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;1-methylcyclobutane-1-carboxylic acid;(1-methylcyclobutyl)-[4-(1H-pyrazol-4-yl)piperazin-1-yl]methanone;molecular hydrogen;oxane;1-(1H-pyrazol-4-yl)piperazine;hydrochloride |
| SMILES | C1CCOCC1.CC(C)(C)OC(=O)N1CCN(c2cnn(C3CCCCO3)c2)CC1.CC(C)(C)OC(=O)N1CCNCC1.CC1(C(=O)N2CCN(c3cn[nH]c3)CC2)CCC1.CC1(C(=O)N2CCN(c3cnn(Cc4ccc5c6c(cccc46)C(=O)N5)c3)CC2)CCC1.CC1(C(=O)N2CCN(c3cnn(Cc4ccc5c6c(cccc46)C(=O)N5C4CCC(=O)NC4=O)c3)CC2)CCC1.CC1(C(=O)O)CCC1.COc1ccc(CN2C(=O)c3cccc4c(Cn5cc(N6CCN(C(=O)C7(C)CCC7)CC6)cn5)ccc2c34)cc1.Cl.Ic1cn[nH]c1.O=C1CCC(Br)C(=O)N1.O=C1Nc2ccc(CCl)c3cccc1c23.[H][H].[H][H].c1n[nH]cc1N1CCNCC1 |
| InChI | InChI=1S/C33H35N5O3.C30H32N6O4.C25H27N5O2.C17H28N4O3.C13H20N4O.C12H8ClNO.C9H18N2O2.C7H12N4.C6H10O2.C5H6BrNO2.C5H10O.C3H3IN2.ClH.2H2/c1-33(13-4-14-33)32(40)36-17-15-35(16-18-36)25-19-34-37(22-25)21-24-9-12-29-30-27(24)5-3-6-28(30)31(39)38(29)20-23-7-10-26(41-2)11-8-23;1-30(10-3-11-30)29(40)34-14-12-33(13-15-34)20-16-31-35(18-20)17-19-6-7-23-26-21(19)4-2-5-22(26)28(39)36(23)24-8-9-25(37)32-27(24)38;1-25(8-3-9-25)24(32)29-12-10-28(11-13-29)18-14-26-30(16-18)15-17-6-7-21-22-19(17)4-2-5-20(22)23(31)27-21;1-17(2,3)24-16(22)20-9-7-19(8-10-20)14-12-18-21(13-14)15-6-4-5-11-23-15;1-13(3-2-4-13)12(18)17-7-5-16(6-8-17)11-9-14-15-10-11;13-6-7-4-5-10-11-8(7)2-1-3-9(11)12(15)14-10;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-3-11(4-2-8-1)7-5-9-10-6-7;1-6(5(7)8)3-2-4-6;6-3-1-2-4(8)7-5(3)9;1-2-4-6-5-3-1;4-3-1-5-6-2-3;;;/h3,5-12,19,22H,4,13-18,20-21H2,1-2H3;2,4-7,16,18,24H,3,8-15,17H2,1H3,(H,32,37,38);2,4-7,14,16H,3,8-13,15H2,1H3,(H,27,31);12-13,15H,4-11H2,1-3H3;9-10H,2-8H2,1H3,(H,14,15);1-5H,6H2,(H,14,15);10H,4-7H2,1-3H3;5-6,8H,1-4H2,(H,9,10);2-4H2,1H3,(H,7,8);3H,1-2H2,(H,7,8,9);1-5H2;1-2H,(H,5,6);3*1H |
| InChIKey | NHKBHRFUYKZQOW-UHFFFAOYSA-N |
| XLogP | 23.51 |
| TPSA | 597.29 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 39 |
| Rotatable Bonds | 23 |
| Heavy Atoms | 224 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3287.46 |
| LogP ≤ 5 | 23.51 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 39 |
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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