sodium;(3S)-3-aminopiperidine-2,6-dione;4-(3-amino-2,2,4,4-tetramethylcyclobutyl)oxy-2,6-dimethylbenzonitrile;tert-butyl 4-[4-(hydroxymethyl)piperidin-1-yl]benzoate;5-[4-[[1-[4-[[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-[(3S)-2,6-dioxopiperidin-3-yl]pyrimidine-2-carboxamide;5-[4-[[1-[4-[[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidine-2-carboxylic acid;N-[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(4-formylpiperidin-1-yl)benzamide;4-[4-(hydroxymethyl)piperidin-1-yl]benzoic acid;4-[3-[2-[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]-2-oxoethyl]-2,2,4,4-tetramethylcyclobutyl]oxy-2,6-dimethylbenzonitrile;methyl 5-[4-[[1-[4-[[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidine-2-carboxylate;methyl 5-piperazin-1-ylpyrimidine-2-carboxylate;hydroxide;dihydrochloride

C246H323Cl2N38NaO31 — CID 157246068

IUPACsodium;(3S)-3-aminopiperidine-2,6-dione;4-(3-amino-2,2,4,4-tetramethylcyclobutyl)oxy-2,6-dimethylbenzonitrile;tert-butyl 4-[4-(hydroxymethyl)piperidin-1-yl]benzoate;5-[4-[[1-[4-[[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-[(3S)-2,6-dioxopiperidin-3-yl]pyrimidine-2-carboxamide;5-[4-[[1-[4-[[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidine-2-carboxylic acid;N-[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(4-formylpiperidin-1-yl)benzamide;4-[4-(hydroxymethyl)piperidin-1-yl]benzoic acid;4-[3-[2-[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]-2-oxoethyl]-2,2,4,4-tetramethylcyclobutyl]oxy-2,6-dimethylbenzonitrile;methyl 5-[4-[[1-[4-[[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidine-2-carboxylate;methyl 5-piperazin-1-ylpyrimidine-2-carboxylate;hydroxide;dihydrochloride
SMILESCC(C)(C)OC(=O)c1ccc(N2CCC(CO)CC2)cc1.COC(=O)c1ncc(N2CCN(CC3CCN(c4ccc(C(=O)NC5C(C)(C)C(Oc6cc(C)c(C#N)c(C)c6)C5(C)C)cc4)CC3)CC2)cn1.COC(=O)c1ncc(N2CCNCC2)cn1.Cc1cc(OC2C(C)(C)C(CC(=O)c3ccc(N4CCC(CO)CC4)cc3)C2(C)C)cc(C)c1C#N.Cc1cc(OC2C(C)(C)C(N)C2(C)C)cc(C)c1C#N.Cc1cc(OC2C(C)(C)C(NC(=O)c3ccc(N4CCC(C=O)CC4)cc3)C2(C)C)cc(C)c1C#N.Cc1cc(OC2C(C)(C)C(NC(=O)c3ccc(N4CCC(CN5CCN(c6cnc(C(=O)N[C@H]7CCC(=O)NC7=O)nc6)CC5)CC4)cc3)C2(C)C)cc(C)c1C#N.Cc1cc(OC2C(C)(C)C(NC(=O)c3ccc(N4CCC(CN5CCN(c6cnc(C(=O)O)nc6)CC5)CC4)cc3)C2(C)C)cc(C)c1C#N.Cl.Cl.N[C@H]1CCC(=O)NC1=O.O=C(O)c1ccc(N2CCC(CO)CC2)cc1.[Na+].[OH-]
InChIInChI=1S/C44H55N9O5.C40H51N7O4.C39H49N7O4.C31H40N2O3.C30H37N3O3.C17H24N2O.C17H25NO3.C13H17NO3.C10H14N4O2.C5H8N2O2.2ClH.Na.H2O/c1-27-21-33(22-28(2)34(27)23-45)58-42-43(3,4)41(44(42,5)6)50-38(55)30-7-9-31(10-8-30)52-15-13-29(14-16-52)26-51-17-19-53(20-18-51)32-24-46-37(47-25-32)40(57)48-35-11-12-36(54)49-39(35)56;1-26-20-32(21-27(2)33(26)22-41)51-38-39(3,4)37(40(38,5)6)44-35(48)29-8-10-30(11-9-29)46-14-12-28(13-15-46)25-45-16-18-47(19-17-45)31-23-42-34(43-24-31)36(49)50-7;1-25-19-31(20-26(2)32(25)21-40)50-37-38(3,4)36(39(37,5)6)43-34(47)28-7-9-29(10-8-28)45-13-11-27(12-14-45)24-44-15-17-46(18-16-44)30-22-41-33(35(48)49)42-23-30;1-20-15-25(16-21(2)26(20)18-32)36-29-30(3,4)28(31(29,5)6)17-27(35)23-7-9-24(10-8-23)33-13-11-22(19-34)12-14-33;1-19-15-24(16-20(2)25(19)17-31)36-28-29(3,4)27(30(28,5)6)32-26(35)22-7-9-23(10-8-22)33-13-11-21(18-34)12-14-33;1-10-7-12(8-11(2)13(10)9-18)20-15-16(3,4)14(19)17(15,5)6;1-17(2,3)21-16(20)14-4-6-15(7-5-14)18-10-8-13(12-19)9-11-18;15-9-10-5-7-14(8-6-10)12-3-1-11(2-4-12)13(16)17;1-16-10(15)9-12-6-8(7-13-9)14-4-2-11-3-5-14;6-3-1-2-4(8)7-5(3)9;;;;/h7-10,21-22,24-25,29,35,41-42H,11-20,26H2,1-6H3,(H,48,57)(H,50,55)(H,49,54,56);8-11,20-21,23-24,28,37-38H,12-19,25H2,1-7H3,(H,44,48);7-10,19-20,22-23,27,36-37H,11-18,24H2,1-6H3,(H,43,47)(H,48,49);7-10,15-16,22,28-29,34H,11-14,17,19H2,1-6H3;7-10,15-16,18,21,27-28H,11-14H2,1-6H3,(H,32,35);7-8,14-15H,19H2,1-6H3;4-7,13,19H,8-12H2,1-3H3;1-4,10,15H,5-9H2,(H,16,17);6-7,11H,2-5H2,1H3;3H,1-2,6H2,(H,7,8,9);2*1H;;1H2/q;;;;;;;;;;;;+1;/p-1/t35-,41?,42?;;;;;;;;;3-;;;;/m0........0..../s1
InChIKeyLQBZBWNKWHMCNZ-HHQFXPLNSA-M
MW4402.42 g/mol
LogP30.01
Rot. Bonds51

About sodium;(3S)-3-aminopiperidine-2,6-dione;4-(3-amino-2,2,4,4-tetramethylcyclobutyl)oxy-2,6-dimethylbenzonitrile;tert-butyl 4-[4-(hydroxymethyl)piperidin-1-yl]benzoate;5-[4-[[1-[4-[[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-[(3S)-2,6-dioxopiperidin-3-yl]pyrimidine-2-carboxamide;5-[4-[[1-[4-[[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidine-2-carboxylic acid;N-[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(4-formylpiperidin-1-yl)benzamide;4-[4-(hydroxymethyl)piperidin-1-yl]benzoic acid;4-[3-[2-[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]-2-oxoethyl]-2,2,4,4-tetramethylcyclobutyl]oxy-2,6-dimethylbenzonitrile;methyl 5-[4-[[1-[4-[[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidine-2-carboxylate;methyl 5-piperazin-1-ylpyrimidine-2-carboxylate;hydroxide;dihydrochloride

sodium;(3S)-3-aminopiperidine-2,6-dione;4-(3-amino-2,2,4,4-tetramethylcyclobutyl)oxy-2,6-dimethylbenzonitrile;tert-butyl 4-[4-(hydroxymethyl)piperidin-1-yl]benzoate;5-[4-[[1-[4-[[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-[(3S)-2,6-dioxopiperidin-3-yl]pyrimidine-2-carboxamide;5-[4-[[1-[4-[[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidine-2-carboxylic acid;N-[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(4-formylpiperidin-1-yl)benzamide;4-[4-(hydroxymethyl)piperidin-1-yl]benzoic acid;4-[3-[2-[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]-2-oxoethyl]-2,2,4,4-tetramethylcyclobutyl]oxy-2,6-dimethylbenzonitrile;methyl 5-[4-[[1-[4-[[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidine-2-carboxylate;methyl 5-piperazin-1-ylpyrimidine-2-carboxylate;hydroxide;dihydrochloride (PubChem CID 157246068) has the molecular formula C246H323Cl2N38NaO31 and a molecular weight of 4402.42 g/mol. Its IUPAC name is sodium;(3S)-3-aminopiperidine-2,6-dione;4-(3-amino-2,2,4,4-tetramethylcyclobutyl)oxy-2,6-dimethylbenzonitrile;tert-butyl 4-[4-(hydroxymethyl)piperidin-1-yl]benzoate;5-[4-[[1-[4-[[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-[(3S)-2,6-dioxopiperidin-3-yl]pyrimidine-2-carboxamide;5-[4-[[1-[4-[[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidine-2-carboxylic acid;N-[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(4-formylpiperidin-1-yl)benzamide;4-[4-(hydroxymethyl)piperidin-1-yl]benzoic acid;4-[3-[2-[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]-2-oxoethyl]-2,2,4,4-tetramethylcyclobutyl]oxy-2,6-dimethylbenzonitrile;methyl 5-[4-[[1-[4-[[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidine-2-carboxylate;methyl 5-piperazin-1-ylpyrimidine-2-carboxylate;hydroxide;dihydrochloride.

Molecular Properties

Compound Namesodium;(3S)-3-aminopiperidine-2,6-dione;4-(3-amino-2,2,4,4-tetramethylcyclobutyl)oxy-2,6-dimethylbenzonitrile;tert-butyl 4-[4-(hydroxymethyl)piperidin-1-yl]benzoate;5-[4-[[1-[4-[[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-[(3S)-2,6-dioxopiperidin-3-yl]pyrimidine-2-carboxamide;5-[4-[[1-[4-[[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidine-2-carboxylic acid;N-[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(4-formylpiperidin-1-yl)benzamide;4-[4-(hydroxymethyl)piperidin-1-yl]benzoic acid;4-[3-[2-[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]-2-oxoethyl]-2,2,4,4-tetramethylcyclobutyl]oxy-2,6-dimethylbenzonitrile;methyl 5-[4-[[1-[4-[[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidine-2-carboxylate;methyl 5-piperazin-1-ylpyrimidine-2-carboxylate;hydroxide;dihydrochloride
PubChem CID157246068
Molecular FormulaC246H323Cl2N38NaO31
Molecular Weight4402.42 g/mol
Exact Mass4398.41
IUPAC Namesodium;(3S)-3-aminopiperidine-2,6-dione;4-(3-amino-2,2,4,4-tetramethylcyclobutyl)oxy-2,6-dimethylbenzonitrile;tert-butyl 4-[4-(hydroxymethyl)piperidin-1-yl]benzoate;5-[4-[[1-[4-[[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-[(3S)-2,6-dioxopiperidin-3-yl]pyrimidine-2-carboxamide;5-[4-[[1-[4-[[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidine-2-carboxylic acid;N-[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(4-formylpiperidin-1-yl)benzamide;4-[4-(hydroxymethyl)piperidin-1-yl]benzoic acid;4-[3-[2-[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]-2-oxoethyl]-2,2,4,4-tetramethylcyclobutyl]oxy-2,6-dimethylbenzonitrile;methyl 5-[4-[[1-[4-[[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidine-2-carboxylate;methyl 5-piperazin-1-ylpyrimidine-2-carboxylate;hydroxide;dihydrochloride
SMILESCC(C)(C)OC(=O)c1ccc(N2CCC(CO)CC2)cc1.COC(=O)c1ncc(N2CCN(CC3CCN(c4ccc(C(=O)NC5C(C)(C)C(Oc6cc(C)c(C#N)c(C)c6)C5(C)C)cc4)CC3)CC2)cn1.COC(=O)c1ncc(N2CCNCC2)cn1.Cc1cc(OC2C(C)(C)C(CC(=O)c3ccc(N4CCC(CO)CC4)cc3)C2(C)C)cc(C)c1C#N.Cc1cc(OC2C(C)(C)C(N)C2(C)C)cc(C)c1C#N.Cc1cc(OC2C(C)(C)C(NC(=O)c3ccc(N4CCC(C=O)CC4)cc3)C2(C)C)cc(C)c1C#N.Cc1cc(OC2C(C)(C)C(NC(=O)c3ccc(N4CCC(CN5CCN(c6cnc(C(=O)N[C@H]7CCC(=O)NC7=O)nc6)CC5)CC4)cc3)C2(C)C)cc(C)c1C#N.Cc1cc(OC2C(C)(C)C(NC(=O)c3ccc(N4CCC(CN5CCN(c6cnc(C(=O)O)nc6)CC5)CC4)cc3)C2(C)C)cc(C)c1C#N.Cl.Cl.N[C@H]1CCC(=O)NC1=O.O=C(O)c1ccc(N2CCC(CO)CC2)cc1.[Na+].[OH-]
InChIInChI=1S/C44H55N9O5.C40H51N7O4.C39H49N7O4.C31H40N2O3.C30H37N3O3.C17H24N2O.C17H25NO3.C13H17NO3.C10H14N4O2.C5H8N2O2.2ClH.Na.H2O/c1-27-21-33(22-28(2)34(27)23-45)58-42-43(3,4)41(44(42,5)6)50-38(55)30-7-9-31(10-8-30)52-15-13-29(14-16-52)26-51-17-19-53(20-18-51)32-24-46-37(47-25-32)40(57)48-35-11-12-36(54)49-39(35)56;1-26-20-32(21-27(2)33(26)22-41)51-38-39(3,4)37(40(38,5)6)44-35(48)29-8-10-30(11-9-29)46-14-12-28(13-15-46)25-45-16-18-47(19-17-45)31-23-42-34(43-24-31)36(49)50-7;1-25-19-31(20-26(2)32(25)21-40)50-37-38(3,4)36(39(37,5)6)43-34(47)28-7-9-29(10-8-28)45-13-11-27(12-14-45)24-44-15-17-46(18-16-44)30-22-41-33(35(48)49)42-23-30;1-20-15-25(16-21(2)26(20)18-32)36-29-30(3,4)28(31(29,5)6)17-27(35)23-7-9-24(10-8-23)33-13-11-22(19-34)12-14-33;1-19-15-24(16-20(2)25(19)17-31)36-28-29(3,4)27(30(28,5)6)32-26(35)22-7-9-23(10-8-22)33-13-11-21(18-34)12-14-33;1-10-7-12(8-11(2)13(10)9-18)20-15-16(3,4)14(19)17(15,5)6;1-17(2,3)21-16(20)14-4-6-15(7-5-14)18-10-8-13(12-19)9-11-18;15-9-10-5-7-14(8-6-10)12-3-1-11(2-4-12)13(16)17;1-16-10(15)9-12-6-8(7-13-9)14-4-2-11-3-5-14;6-3-1-2-4(8)7-5(3)9;;;;/h7-10,21-22,24-25,29,35,41-42H,11-20,26H2,1-6H3,(H,48,57)(H,50,55)(H,49,54,56);8-11,20-21,23-24,28,37-38H,12-19,25H2,1-7H3,(H,44,48);7-10,19-20,22-23,27,36-37H,11-18,24H2,1-6H3,(H,43,47)(H,48,49);7-10,15-16,22,28-29,34H,11-14,17,19H2,1-6H3;7-10,15-16,18,21,27-28H,11-14H2,1-6H3,(H,32,35);7-8,14-15H,19H2,1-6H3;4-7,13,19H,8-12H2,1-3H3;1-4,10,15H,5-9H2,(H,16,17);6-7,11H,2-5H2,1H3;3H,1-2,6H2,(H,7,8,9);2*1H;;1H2/q;;;;;;;;;;;;+1;/p-1/t35-,41?,42?;;;;;;;;;3-;;;;/m0........0..../s1
InChIKeyLQBZBWNKWHMCNZ-HHQFXPLNSA-M
XLogP30.01
TPSA926.84 Ų
H-Bond Donors15
H-Bond Acceptors60
Rotatable Bonds51
Heavy Atoms318
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004402.42
LogP ≤ 530.01
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1060

Analyze sodium;(3S)-3-aminopiperidine-2,6-dione;4-(3-amino-2,2,4,4-tetramethylcyclobutyl)oxy-2,6-dimethylbenzonitrile;tert-butyl 4-[4-(hydroxymethyl)piperidin-1-yl]benzoate;5-[4-[[1-[4-[[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-[(3S)-2,6-dioxopiperidin-3-yl]pyrimidine-2-carboxamide;5-[4-[[1-[4-[[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidine-2-carboxylic acid;N-[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(4-formylpiperidin-1-yl)benzamide;4-[4-(hydroxymethyl)piperidin-1-yl]benzoic acid;4-[3-[2-[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]-2-oxoethyl]-2,2,4,4-tetramethylcyclobutyl]oxy-2,6-dimethylbenzonitrile;methyl 5-[4-[[1-[4-[[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidine-2-carboxylate;methyl 5-piperazin-1-ylpyrimidine-2-carboxylate;hydroxide;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;(3S)-3-aminopiperidine-2,6-dione;4-(3-amino-2,2,4,4-tetramethylcyclobutyl)oxy-2,6-dimethylbenzonitrile;tert-butyl 4-[4-(hydroxymethyl)piperidin-1-yl]benzoate;5-[4-[[1-[4-[[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-[(3S)-2,6-dioxopiperidin-3-yl]pyrimidine-2-carboxamide;5-[4-[[1-[4-[[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidine-2-carboxylic acid;N-[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(4-formylpiperidin-1-yl)benzamide;4-[4-(hydroxymethyl)piperidin-1-yl]benzoic acid;4-[3-[2-[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]-2-oxoethyl]-2,2,4,4-tetramethylcyclobutyl]oxy-2,6-dimethylbenzonitrile;methyl 5-[4-[[1-[4-[[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidine-2-carboxylate;methyl 5-piperazin-1-ylpyrimidine-2-carboxylate;hydroxide;dihydrochloride?
The IUPAC name of sodium;(3S)-3-aminopiperidine-2,6-dione;4-(3-amino-2,2,4,4-tetramethylcyclobutyl)oxy-2,6-dimethylbenzonitrile;tert-butyl 4-[4-(hydroxymethyl)piperidin-1-yl]benzoate;5-[4-[[1-[4-[[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-[(3S)-2,6-dioxopiperidin-3-yl]pyrimidine-2-carboxamide;5-[4-[[1-[4-[[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidine-2-carboxylic acid;N-[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(4-formylpiperidin-1-yl)benzamide;4-[4-(hydroxymethyl)piperidin-1-yl]benzoic acid;4-[3-[2-[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]-2-oxoethyl]-2,2,4,4-tetramethylcyclobutyl]oxy-2,6-dimethylbenzonitrile;methyl 5-[4-[[1-[4-[[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidine-2-carboxylate;methyl 5-piperazin-1-ylpyrimidine-2-carboxylate;hydroxide;dihydrochloride (CID 157246068) is sodium;(3S)-3-aminopiperidine-2,6-dione;4-(3-amino-2,2,4,4-tetramethylcyclobutyl)oxy-2,6-dimethylbenzonitrile;tert-butyl 4-[4-(hydroxymethyl)piperidin-1-yl]benzoate;5-[4-[[1-[4-[[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-[(3S)-2,6-dioxopiperidin-3-yl]pyrimidine-2-carboxamide;5-[4-[[1-[4-[[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidine-2-carboxylic acid;N-[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(4-formylpiperidin-1-yl)benzamide;4-[4-(hydroxymethyl)piperidin-1-yl]benzoic acid;4-[3-[2-[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]-2-oxoethyl]-2,2,4,4-tetramethylcyclobutyl]oxy-2,6-dimethylbenzonitrile;methyl 5-[4-[[1-[4-[[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidine-2-carboxylate;methyl 5-piperazin-1-ylpyrimidine-2-carboxylate;hydroxide;dihydrochloride.
What is the SMILES notation for sodium;(3S)-3-aminopiperidine-2,6-dione;4-(3-amino-2,2,4,4-tetramethylcyclobutyl)oxy-2,6-dimethylbenzonitrile;tert-butyl 4-[4-(hydroxymethyl)piperidin-1-yl]benzoate;5-[4-[[1-[4-[[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-[(3S)-2,6-dioxopiperidin-3-yl]pyrimidine-2-carboxamide;5-[4-[[1-[4-[[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidine-2-carboxylic acid;N-[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(4-formylpiperidin-1-yl)benzamide;4-[4-(hydroxymethyl)piperidin-1-yl]benzoic acid;4-[3-[2-[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]-2-oxoethyl]-2,2,4,4-tetramethylcyclobutyl]oxy-2,6-dimethylbenzonitrile;methyl 5-[4-[[1-[4-[[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidine-2-carboxylate;methyl 5-piperazin-1-ylpyrimidine-2-carboxylate;hydroxide;dihydrochloride?
The canonical SMILES for sodium;(3S)-3-aminopiperidine-2,6-dione;4-(3-amino-2,2,4,4-tetramethylcyclobutyl)oxy-2,6-dimethylbenzonitrile;tert-butyl 4-[4-(hydroxymethyl)piperidin-1-yl]benzoate;5-[4-[[1-[4-[[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-[(3S)-2,6-dioxopiperidin-3-yl]pyrimidine-2-carboxamide;5-[4-[[1-[4-[[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidine-2-carboxylic acid;N-[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(4-formylpiperidin-1-yl)benzamide;4-[4-(hydroxymethyl)piperidin-1-yl]benzoic acid;4-[3-[2-[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]-2-oxoethyl]-2,2,4,4-tetramethylcyclobutyl]oxy-2,6-dimethylbenzonitrile;methyl 5-[4-[[1-[4-[[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidine-2-carboxylate;methyl 5-piperazin-1-ylpyrimidine-2-carboxylate;hydroxide;dihydrochloride is CC(C)(C)OC(=O)c1ccc(N2CCC(CO)CC2)cc1.COC(=O)c1ncc(N2CCN(CC3CCN(c4ccc(C(=O)NC5C(C)(C)C(Oc6cc(C)c(C#N)c(C)c6)C5(C)C)cc4)CC3)CC2)cn1.COC(=O)c1ncc(N2CCNCC2)cn1.Cc1cc(OC2C(C)(C)C(CC(=O)c3ccc(N4CCC(CO)CC4)cc3)C2(C)C)cc(C)c1C#N.Cc1cc(OC2C(C)(C)C(N)C2(C)C)cc(C)c1C#N.Cc1cc(OC2C(C)(C)C(NC(=O)c3ccc(N4CCC(C=O)CC4)cc3)C2(C)C)cc(C)c1C#N.Cc1cc(OC2C(C)(C)C(NC(=O)c3ccc(N4CCC(CN5CCN(c6cnc(C(=O)N[C@H]7CCC(=O)NC7=O)nc6)CC5)CC4)cc3)C2(C)C)cc(C)c1C#N.Cc1cc(OC2C(C)(C)C(NC(=O)c3ccc(N4CCC(CN5CCN(c6cnc(C(=O)O)nc6)CC5)CC4)cc3)C2(C)C)cc(C)c1C#N.Cl.Cl.N[C@H]1CCC(=O)NC1=O.O=C(O)c1ccc(N2CCC(CO)CC2)cc1.[Na+].[OH-].
What is the InChIKey of sodium;(3S)-3-aminopiperidine-2,6-dione;4-(3-amino-2,2,4,4-tetramethylcyclobutyl)oxy-2,6-dimethylbenzonitrile;tert-butyl 4-[4-(hydroxymethyl)piperidin-1-yl]benzoate;5-[4-[[1-[4-[[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-[(3S)-2,6-dioxopiperidin-3-yl]pyrimidine-2-carboxamide;5-[4-[[1-[4-[[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidine-2-carboxylic acid;N-[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(4-formylpiperidin-1-yl)benzamide;4-[4-(hydroxymethyl)piperidin-1-yl]benzoic acid;4-[3-[2-[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]-2-oxoethyl]-2,2,4,4-tetramethylcyclobutyl]oxy-2,6-dimethylbenzonitrile;methyl 5-[4-[[1-[4-[[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidine-2-carboxylate;methyl 5-piperazin-1-ylpyrimidine-2-carboxylate;hydroxide;dihydrochloride?
The InChIKey is LQBZBWNKWHMCNZ-HHQFXPLNSA-M. The full InChI is InChI=1S/C44H55N9O5.C40H51N7O4.C39H49N7O4.C31H40N2O3.C30H37N3O3.C17H24N2O.C17H25NO3.C13H17NO3.C10H14N4O2.C5H8N2O2.2ClH.Na.H2O/c1-27-21-33(22-28(2)34(27)23-45)58-42-43(3,4)41(44(42,5)6)50-38(55)30-7-9-31(10-8-30)52-15-13-29(14-16-52)26-51-17-19-53(20-18-51)32-24-46-37(47-25-32)40(57)48-35-11-12-36(54)49-39(35)56;1-26-20-32(21-27(2)33(26)22-41)51-38-39(3,4)37(40(38,5)6)44-35(48)29-8-10-30(11-9-29)46-14-12-28(13-15-46)25-45-16-18-47(19-17-45)31-23-42-34(43-24-31)36(49)50-7;1-25-19-31(20-26(2)32(25)21-40)50-37-38(3,4)36(39(37,5)6)43-34(47)28-7-9-29(10-8-28)45-13-11-27(12-14-45)24-44-15-17-46(18-16-44)30-22-41-33(35(48)49)42-23-30;1-20-15-25(16-21(2)26(20)18-32)36-29-30(3,4)28(31(29,5)6)17-27(35)23-7-9-24(10-8-23)33-13-11-22(19-34)12-14-33;1-19-15-24(16-20(2)25(19)17-31)36-28-29(3,4)27(30(28,5)6)32-26(35)22-7-9-23(10-8-22)33-13-11-21(18-34)12-14-33;1-10-7-12(8-11(2)13(10)9-18)20-15-16(3,4)14(19)17(15,5)6;1-17(2,3)21-16(20)14-4-6-15(7-5-14)18-10-8-13(12-19)9-11-18;15-9-10-5-7-14(8-6-10)12-3-1-11(2-4-12)13(16)17;1-16-10(15)9-12-6-8(7-13-9)14-4-2-11-3-5-14;6-3-1-2-4(8)7-5(3)9;;;;/h7-10,21-22,24-25,29,35,41-42H,11-20,26H2,1-6H3,(H,48,57)(H,50,55)(H,49,54,56);8-11,20-21,23-24,28,37-38H,12-19,25H2,1-7H3,(H,44,48);7-10,19-20,22-23,27,36-37H,11-18,24H2,1-6H3,(H,43,47)(H,48,49);7-10,15-16,22,28-29,34H,11-14,17,19H2,1-6H3;7-10,15-16,18,21,27-28H,11-14H2,1-6H3,(H,32,35);7-8,14-15H,19H2,1-6H3;4-7,13,19H,8-12H2,1-3H3;1-4,10,15H,5-9H2,(H,16,17);6-7,11H,2-5H2,1H3;3H,1-2,6H2,(H,7,8,9);2*1H;;1H2/q;;;;;;;;;;;;+1;/p-1/t35-,41?,42?;;;;;;;;;3-;;;;/m0........0..../s1.
What are the key properties of sodium;(3S)-3-aminopiperidine-2,6-dione;4-(3-amino-2,2,4,4-tetramethylcyclobutyl)oxy-2,6-dimethylbenzonitrile;tert-butyl 4-[4-(hydroxymethyl)piperidin-1-yl]benzoate;5-[4-[[1-[4-[[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-[(3S)-2,6-dioxopiperidin-3-yl]pyrimidine-2-carboxamide;5-[4-[[1-[4-[[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidine-2-carboxylic acid;N-[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(4-formylpiperidin-1-yl)benzamide;4-[4-(hydroxymethyl)piperidin-1-yl]benzoic acid;4-[3-[2-[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]-2-oxoethyl]-2,2,4,4-tetramethylcyclobutyl]oxy-2,6-dimethylbenzonitrile;methyl 5-[4-[[1-[4-[[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidine-2-carboxylate;methyl 5-piperazin-1-ylpyrimidine-2-carboxylate;hydroxide;dihydrochloride?
sodium;(3S)-3-aminopiperidine-2,6-dione;4-(3-amino-2,2,4,4-tetramethylcyclobutyl)oxy-2,6-dimethylbenzonitrile;tert-butyl 4-[4-(hydroxymethyl)piperidin-1-yl]benzoate;5-[4-[[1-[4-[[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-[(3S)-2,6-dioxopiperidin-3-yl]pyrimidine-2-carboxamide;5-[4-[[1-[4-[[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidine-2-carboxylic acid;N-[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(4-formylpiperidin-1-yl)benzamide;4-[4-(hydroxymethyl)piperidin-1-yl]benzoic acid;4-[3-[2-[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]-2-oxoethyl]-2,2,4,4-tetramethylcyclobutyl]oxy-2,6-dimethylbenzonitrile;methyl 5-[4-[[1-[4-[[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidine-2-carboxylate;methyl 5-piperazin-1-ylpyrimidine-2-carboxylate;hydroxide;dihydrochloride has a molecular weight of 4402.42 g/mol, XLogP of 30.01, 51 rotatable bonds, 15 hydrogen bond donors, and 60 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(3S)-3-aminopiperidine-2,6-dione;4-(3-amino-2,2,4,4-tetramethylcyclobutyl)oxy-2,6-dimethylbenzonitrile;tert-butyl 4-[4-(hydroxymethyl)piperidin-1-yl]benzoate;5-[4-[[1-[4-[[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-[(3S)-2,6-dioxopiperidin-3-yl]pyrimidine-2-carboxamide;5-[4-[[1-[4-[[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidine-2-carboxylic acid;N-[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(4-formylpiperidin-1-yl)benzamide;4-[4-(hydroxymethyl)piperidin-1-yl]benzoic acid;4-[3-[2-[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]-2-oxoethyl]-2,2,4,4-tetramethylcyclobutyl]oxy-2,6-dimethylbenzonitrile;methyl 5-[4-[[1-[4-[[3-(4-cyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidine-2-carboxylate;methyl 5-piperazin-1-ylpyrimidine-2-carboxylate;hydroxide;dihydrochloride is sourced from PubChem (CID 157246068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).