1-tert-butyl-4-[2-(2,2-dimethylpropoxy)ethyl]piperazine;1-tert-butyl-4-[1-(2,2-dimethylpropyl)azetidin-3-yl]piperazine;1-tert-butyl-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazine;1-[6-[4-[2-(5-tert-butyl-1,2-oxazol-3-yl)ethyl]piperazin-1-yl]-3-pyridinyl]-2,2-dimethylpropan-1-one;1-[3-[4-[4-(2,2-dimethylpropanoyl)phenyl]butyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3,3-dimethylbutan-2-one;1-[(3R)-4-[3-[4-(2,2-dimethylpropanoyl)phenyl]propyl]-3-(hydroxymethyl)piperazin-1-yl]-3,3-dimethylbutan-2-one;1-[2-[(3S,5R)-4-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]-3,5-dimethylpiperazin-1-yl]ethoxy]-3,3-dimethylbutan-2-one;1-[4-[[4-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-3,3-dimethylbutan-2-one;1-[4-[2-[1-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]pyrrolidin-3-yl]ethyl]piperazin-1-yl]-3,3-dimethylbutan-2-one;2-methyl-1-[6-[3-[[4-(2-propan-2-yl-1H-pyrazol-2-ium-4-yl)-2-pyridinyl]oxy]azetidin-1-yl]-3-pyridinyl]propan-1-one

C219H362N31O18+ — CID 157447392

IUPAC1-tert-butyl-4-[2-(2,2-dimethylpropoxy)ethyl]piperazine;1-tert-butyl-4-[1-(2,2-dimethylpropyl)azetidin-3-yl]piperazine;1-tert-butyl-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazine;1-[6-[4-[2-(5-tert-butyl-1,2-oxazol-3-yl)ethyl]piperazin-1-yl]-3-pyridinyl]-2,2-dimethylpropan-1-one;1-[3-[4-[4-(2,2-dimethylpropanoyl)phenyl]butyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3,3-dimethylbutan-2-one;1-[(3R)-4-[3-[4-(2,2-dimethylpropanoyl)phenyl]propyl]-3-(hydroxymethyl)piperazin-1-yl]-3,3-dimethylbutan-2-one;1-[2-[(3S,5R)-4-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]-3,5-dimethylpiperazin-1-yl]ethoxy]-3,3-dimethylbutan-2-one;1-[4-[[4-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-3,3-dimethylbutan-2-one;1-[4-[2-[1-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]pyrrolidin-3-yl]ethyl]piperazin-1-yl]-3,3-dimethylbutan-2-one;2-methyl-1-[6-[3-[[4-(2-propan-2-yl-1H-pyrazol-2-ium-4-yl)-2-pyridinyl]oxy]azetidin-1-yl]-3-pyridinyl]propan-1-one
SMILESCC(C)(C)C(=O)CN1C2CCC1CN(CCCCc1ccc(C(=O)C(C)(C)C)cc1)C2.CC(C)(C)C(=O)CN1CCC(CN2CCN(c3ccc(C(=O)C(C)(C)C)cn3)CC2)CC1.CC(C)(C)C(=O)CN1CCN(CCC2CCN(c3ccc(C(=O)C(C)(C)C)cn3)C2)CC1.CC(C)(C)C(=O)CN1CCN(CCCc2ccc(C(=O)C(C)(C)C)cc2)[C@@H](CO)C1.CC(C)(C)C(=O)c1ccc(N2CCN(CCc3cc(C(C)(C)C)on3)CC2)nc1.CC(C)(C)CN1CC(N2CCN(C(C)(C)C)CC2)C1.CC(C)(C)COCCN1CCN(C(C)(C)C)CC1.CC(C)(C)OCCN1CCN(C(C)(C)C)CC1.CC(C)C(=O)c1ccc(N2CC(Oc3cc(-c4c[nH][n+](C(C)C)c4)ccn3)C2)nc1.C[C@@H]1CN(CCOCC(=O)C(C)(C)C)C[C@H](C)N1c1ccc(C(=O)C(C)(C)C)cn1
InChIInChI=1S/C27H42N2O2.2C26H42N4O2.C25H40N2O3.C24H39N3O3.C23H27N5O2.C23H34N4O2.C16H33N3.C15H32N2O.C14H30N2O/c1-26(2,3)24(30)19-29-22-14-15-23(29)18-28(17-22)16-8-7-9-20-10-12-21(13-11-20)25(31)27(4,5)6;1-25(2,3)22(31)19-29-15-13-28(14-16-29)11-9-20-10-12-30(18-20)23-8-7-21(17-27-23)24(32)26(4,5)6;1-25(2,3)22(31)19-28-11-9-20(10-12-28)18-29-13-15-30(16-14-29)23-8-7-21(17-27-23)24(32)26(4,5)6;1-24(2,3)22(29)17-26-14-15-27(21(16-26)18-28)13-7-8-19-9-11-20(12-10-19)23(30)25(4,5)6;1-17-14-26(11-12-30-16-20(28)23(3,4)5)15-18(2)27(17)21-10-9-19(13-25-21)22(29)24(6,7)8;1-15(2)23(29)18-5-6-21(25-10-18)27-13-20(14-27)30-22-9-17(7-8-24-22)19-11-26-28(12-19)16(3)4;1-22(2,3)19-15-18(25-29-19)9-10-26-11-13-27(14-12-26)20-8-7-17(16-24-20)21(28)23(4,5)6;1-15(2,3)13-17-11-14(12-17)18-7-9-19(10-8-18)16(4,5)6;1-14(2,3)13-18-12-11-16-7-9-17(10-8-16)15(4,5)6;1-13(2,3)16-9-7-15(8-10-16)11-12-17-14(4,5)6/h10-13,22-23H,7-9,14-19H2,1-6H3;2*7-8,17,20H,9-16,18-19H2,1-6H3;9-12,21,28H,7-8,13-18H2,1-6H3;9-10,13,17-18H,11-12,14-16H2,1-8H3;5-12,15-16,20H,13-14H2,1-4H3;7-8,15-16H,9-14H2,1-6H3;14H,7-13H2,1-6H3;7-13H2,1-6H3;7-12H2,1-6H3/p+1/t;;;21-;17-,18+;;;;;/m...1....../s1
InChIKeyQICMBRZSCRFBQQ-HUYXHXECSA-O
MW3717.50 g/mol
LogP34.03
Rot. Bonds57

About 1-tert-butyl-4-[2-(2,2-dimethylpropoxy)ethyl]piperazine;1-tert-butyl-4-[1-(2,2-dimethylpropyl)azetidin-3-yl]piperazine;1-tert-butyl-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazine;1-[6-[4-[2-(5-tert-butyl-1,2-oxazol-3-yl)ethyl]piperazin-1-yl]-3-pyridinyl]-2,2-dimethylpropan-1-one;1-[3-[4-[4-(2,2-dimethylpropanoyl)phenyl]butyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3,3-dimethylbutan-2-one;1-[(3R)-4-[3-[4-(2,2-dimethylpropanoyl)phenyl]propyl]-3-(hydroxymethyl)piperazin-1-yl]-3,3-dimethylbutan-2-one;1-[2-[(3S,5R)-4-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]-3,5-dimethylpiperazin-1-yl]ethoxy]-3,3-dimethylbutan-2-one;1-[4-[[4-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-3,3-dimethylbutan-2-one;1-[4-[2-[1-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]pyrrolidin-3-yl]ethyl]piperazin-1-yl]-3,3-dimethylbutan-2-one;2-methyl-1-[6-[3-[[4-(2-propan-2-yl-1H-pyrazol-2-ium-4-yl)-2-pyridinyl]oxy]azetidin-1-yl]-3-pyridinyl]propan-1-one

1-tert-butyl-4-[2-(2,2-dimethylpropoxy)ethyl]piperazine;1-tert-butyl-4-[1-(2,2-dimethylpropyl)azetidin-3-yl]piperazine;1-tert-butyl-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazine;1-[6-[4-[2-(5-tert-butyl-1,2-oxazol-3-yl)ethyl]piperazin-1-yl]-3-pyridinyl]-2,2-dimethylpropan-1-one;1-[3-[4-[4-(2,2-dimethylpropanoyl)phenyl]butyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3,3-dimethylbutan-2-one;1-[(3R)-4-[3-[4-(2,2-dimethylpropanoyl)phenyl]propyl]-3-(hydroxymethyl)piperazin-1-yl]-3,3-dimethylbutan-2-one;1-[2-[(3S,5R)-4-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]-3,5-dimethylpiperazin-1-yl]ethoxy]-3,3-dimethylbutan-2-one;1-[4-[[4-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-3,3-dimethylbutan-2-one;1-[4-[2-[1-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]pyrrolidin-3-yl]ethyl]piperazin-1-yl]-3,3-dimethylbutan-2-one;2-methyl-1-[6-[3-[[4-(2-propan-2-yl-1H-pyrazol-2-ium-4-yl)-2-pyridinyl]oxy]azetidin-1-yl]-3-pyridinyl]propan-1-one (PubChem CID 157447392) has the molecular formula C219H362N31O18+ and a molecular weight of 3717.50 g/mol. Its IUPAC name is 1-tert-butyl-4-[2-(2,2-dimethylpropoxy)ethyl]piperazine;1-tert-butyl-4-[1-(2,2-dimethylpropyl)azetidin-3-yl]piperazine;1-tert-butyl-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazine;1-[6-[4-[2-(5-tert-butyl-1,2-oxazol-3-yl)ethyl]piperazin-1-yl]-3-pyridinyl]-2,2-dimethylpropan-1-one;1-[3-[4-[4-(2,2-dimethylpropanoyl)phenyl]butyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3,3-dimethylbutan-2-one;1-[(3R)-4-[3-[4-(2,2-dimethylpropanoyl)phenyl]propyl]-3-(hydroxymethyl)piperazin-1-yl]-3,3-dimethylbutan-2-one;1-[2-[(3S,5R)-4-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]-3,5-dimethylpiperazin-1-yl]ethoxy]-3,3-dimethylbutan-2-one;1-[4-[[4-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-3,3-dimethylbutan-2-one;1-[4-[2-[1-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]pyrrolidin-3-yl]ethyl]piperazin-1-yl]-3,3-dimethylbutan-2-one;2-methyl-1-[6-[3-[[4-(2-propan-2-yl-1H-pyrazol-2-ium-4-yl)-2-pyridinyl]oxy]azetidin-1-yl]-3-pyridinyl]propan-1-one.

Molecular Properties

Compound Name1-tert-butyl-4-[2-(2,2-dimethylpropoxy)ethyl]piperazine;1-tert-butyl-4-[1-(2,2-dimethylpropyl)azetidin-3-yl]piperazine;1-tert-butyl-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazine;1-[6-[4-[2-(5-tert-butyl-1,2-oxazol-3-yl)ethyl]piperazin-1-yl]-3-pyridinyl]-2,2-dimethylpropan-1-one;1-[3-[4-[4-(2,2-dimethylpropanoyl)phenyl]butyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3,3-dimethylbutan-2-one;1-[(3R)-4-[3-[4-(2,2-dimethylpropanoyl)phenyl]propyl]-3-(hydroxymethyl)piperazin-1-yl]-3,3-dimethylbutan-2-one;1-[2-[(3S,5R)-4-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]-3,5-dimethylpiperazin-1-yl]ethoxy]-3,3-dimethylbutan-2-one;1-[4-[[4-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-3,3-dimethylbutan-2-one;1-[4-[2-[1-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]pyrrolidin-3-yl]ethyl]piperazin-1-yl]-3,3-dimethylbutan-2-one;2-methyl-1-[6-[3-[[4-(2-propan-2-yl-1H-pyrazol-2-ium-4-yl)-2-pyridinyl]oxy]azetidin-1-yl]-3-pyridinyl]propan-1-one
PubChem CID157447392
Molecular FormulaC219H362N31O18+
Molecular Weight3717.50 g/mol
Exact Mass3714.84
IUPAC Name1-tert-butyl-4-[2-(2,2-dimethylpropoxy)ethyl]piperazine;1-tert-butyl-4-[1-(2,2-dimethylpropyl)azetidin-3-yl]piperazine;1-tert-butyl-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazine;1-[6-[4-[2-(5-tert-butyl-1,2-oxazol-3-yl)ethyl]piperazin-1-yl]-3-pyridinyl]-2,2-dimethylpropan-1-one;1-[3-[4-[4-(2,2-dimethylpropanoyl)phenyl]butyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3,3-dimethylbutan-2-one;1-[(3R)-4-[3-[4-(2,2-dimethylpropanoyl)phenyl]propyl]-3-(hydroxymethyl)piperazin-1-yl]-3,3-dimethylbutan-2-one;1-[2-[(3S,5R)-4-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]-3,5-dimethylpiperazin-1-yl]ethoxy]-3,3-dimethylbutan-2-one;1-[4-[[4-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-3,3-dimethylbutan-2-one;1-[4-[2-[1-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]pyrrolidin-3-yl]ethyl]piperazin-1-yl]-3,3-dimethylbutan-2-one;2-methyl-1-[6-[3-[[4-(2-propan-2-yl-1H-pyrazol-2-ium-4-yl)-2-pyridinyl]oxy]azetidin-1-yl]-3-pyridinyl]propan-1-one
SMILESCC(C)(C)C(=O)CN1C2CCC1CN(CCCCc1ccc(C(=O)C(C)(C)C)cc1)C2.CC(C)(C)C(=O)CN1CCC(CN2CCN(c3ccc(C(=O)C(C)(C)C)cn3)CC2)CC1.CC(C)(C)C(=O)CN1CCN(CCC2CCN(c3ccc(C(=O)C(C)(C)C)cn3)C2)CC1.CC(C)(C)C(=O)CN1CCN(CCCc2ccc(C(=O)C(C)(C)C)cc2)[C@@H](CO)C1.CC(C)(C)C(=O)c1ccc(N2CCN(CCc3cc(C(C)(C)C)on3)CC2)nc1.CC(C)(C)CN1CC(N2CCN(C(C)(C)C)CC2)C1.CC(C)(C)COCCN1CCN(C(C)(C)C)CC1.CC(C)(C)OCCN1CCN(C(C)(C)C)CC1.CC(C)C(=O)c1ccc(N2CC(Oc3cc(-c4c[nH][n+](C(C)C)c4)ccn3)C2)nc1.C[C@@H]1CN(CCOCC(=O)C(C)(C)C)C[C@H](C)N1c1ccc(C(=O)C(C)(C)C)cn1
InChIInChI=1S/C27H42N2O2.2C26H42N4O2.C25H40N2O3.C24H39N3O3.C23H27N5O2.C23H34N4O2.C16H33N3.C15H32N2O.C14H30N2O/c1-26(2,3)24(30)19-29-22-14-15-23(29)18-28(17-22)16-8-7-9-20-10-12-21(13-11-20)25(31)27(4,5)6;1-25(2,3)22(31)19-29-15-13-28(14-16-29)11-9-20-10-12-30(18-20)23-8-7-21(17-27-23)24(32)26(4,5)6;1-25(2,3)22(31)19-28-11-9-20(10-12-28)18-29-13-15-30(16-14-29)23-8-7-21(17-27-23)24(32)26(4,5)6;1-24(2,3)22(29)17-26-14-15-27(21(16-26)18-28)13-7-8-19-9-11-20(12-10-19)23(30)25(4,5)6;1-17-14-26(11-12-30-16-20(28)23(3,4)5)15-18(2)27(17)21-10-9-19(13-25-21)22(29)24(6,7)8;1-15(2)23(29)18-5-6-21(25-10-18)27-13-20(14-27)30-22-9-17(7-8-24-22)19-11-26-28(12-19)16(3)4;1-22(2,3)19-15-18(25-29-19)9-10-26-11-13-27(14-12-26)20-8-7-17(16-24-20)21(28)23(4,5)6;1-15(2,3)13-17-11-14(12-17)18-7-9-19(10-8-18)16(4,5)6;1-14(2,3)13-18-12-11-16-7-9-17(10-8-16)15(4,5)6;1-13(2,3)16-9-7-15(8-10-16)11-12-17-14(4,5)6/h10-13,22-23H,7-9,14-19H2,1-6H3;2*7-8,17,20H,9-16,18-19H2,1-6H3;9-12,21,28H,7-8,13-18H2,1-6H3;9-10,13,17-18H,11-12,14-16H2,1-8H3;5-12,15-16,20H,13-14H2,1-4H3;7-8,15-16H,9-14H2,1-6H3;14H,7-13H2,1-6H3;7-13H2,1-6H3;7-12H2,1-6H3/p+1/t;;;21-;17-,18+;;;;;/m...1....../s1
InChIKeyQICMBRZSCRFBQQ-HUYXHXECSA-O
XLogP34.03
TPSA456.31 Ų
H-Bond Donors2
H-Bond Acceptors47
Rotatable Bonds57
Heavy Atoms268
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003717.50
LogP ≤ 534.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1047

Analyze 1-tert-butyl-4-[2-(2,2-dimethylpropoxy)ethyl]piperazine;1-tert-butyl-4-[1-(2,2-dimethylpropyl)azetidin-3-yl]piperazine;1-tert-butyl-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazine;1-[6-[4-[2-(5-tert-butyl-1,2-oxazol-3-yl)ethyl]piperazin-1-yl]-3-pyridinyl]-2,2-dimethylpropan-1-one;1-[3-[4-[4-(2,2-dimethylpropanoyl)phenyl]butyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3,3-dimethylbutan-2-one;1-[(3R)-4-[3-[4-(2,2-dimethylpropanoyl)phenyl]propyl]-3-(hydroxymethyl)piperazin-1-yl]-3,3-dimethylbutan-2-one;1-[2-[(3S,5R)-4-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]-3,5-dimethylpiperazin-1-yl]ethoxy]-3,3-dimethylbutan-2-one;1-[4-[[4-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-3,3-dimethylbutan-2-one;1-[4-[2-[1-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]pyrrolidin-3-yl]ethyl]piperazin-1-yl]-3,3-dimethylbutan-2-one;2-methyl-1-[6-[3-[[4-(2-propan-2-yl-1H-pyrazol-2-ium-4-yl)-2-pyridinyl]oxy]azetidin-1-yl]-3-pyridinyl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-[2-(2,2-dimethylpropoxy)ethyl]piperazine;1-tert-butyl-4-[1-(2,2-dimethylpropyl)azetidin-3-yl]piperazine;1-tert-butyl-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazine;1-[6-[4-[2-(5-tert-butyl-1,2-oxazol-3-yl)ethyl]piperazin-1-yl]-3-pyridinyl]-2,2-dimethylpropan-1-one;1-[3-[4-[4-(2,2-dimethylpropanoyl)phenyl]butyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3,3-dimethylbutan-2-one;1-[(3R)-4-[3-[4-(2,2-dimethylpropanoyl)phenyl]propyl]-3-(hydroxymethyl)piperazin-1-yl]-3,3-dimethylbutan-2-one;1-[2-[(3S,5R)-4-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]-3,5-dimethylpiperazin-1-yl]ethoxy]-3,3-dimethylbutan-2-one;1-[4-[[4-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-3,3-dimethylbutan-2-one;1-[4-[2-[1-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]pyrrolidin-3-yl]ethyl]piperazin-1-yl]-3,3-dimethylbutan-2-one;2-methyl-1-[6-[3-[[4-(2-propan-2-yl-1H-pyrazol-2-ium-4-yl)-2-pyridinyl]oxy]azetidin-1-yl]-3-pyridinyl]propan-1-one?
The IUPAC name of 1-tert-butyl-4-[2-(2,2-dimethylpropoxy)ethyl]piperazine;1-tert-butyl-4-[1-(2,2-dimethylpropyl)azetidin-3-yl]piperazine;1-tert-butyl-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazine;1-[6-[4-[2-(5-tert-butyl-1,2-oxazol-3-yl)ethyl]piperazin-1-yl]-3-pyridinyl]-2,2-dimethylpropan-1-one;1-[3-[4-[4-(2,2-dimethylpropanoyl)phenyl]butyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3,3-dimethylbutan-2-one;1-[(3R)-4-[3-[4-(2,2-dimethylpropanoyl)phenyl]propyl]-3-(hydroxymethyl)piperazin-1-yl]-3,3-dimethylbutan-2-one;1-[2-[(3S,5R)-4-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]-3,5-dimethylpiperazin-1-yl]ethoxy]-3,3-dimethylbutan-2-one;1-[4-[[4-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-3,3-dimethylbutan-2-one;1-[4-[2-[1-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]pyrrolidin-3-yl]ethyl]piperazin-1-yl]-3,3-dimethylbutan-2-one;2-methyl-1-[6-[3-[[4-(2-propan-2-yl-1H-pyrazol-2-ium-4-yl)-2-pyridinyl]oxy]azetidin-1-yl]-3-pyridinyl]propan-1-one (CID 157447392) is 1-tert-butyl-4-[2-(2,2-dimethylpropoxy)ethyl]piperazine;1-tert-butyl-4-[1-(2,2-dimethylpropyl)azetidin-3-yl]piperazine;1-tert-butyl-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazine;1-[6-[4-[2-(5-tert-butyl-1,2-oxazol-3-yl)ethyl]piperazin-1-yl]-3-pyridinyl]-2,2-dimethylpropan-1-one;1-[3-[4-[4-(2,2-dimethylpropanoyl)phenyl]butyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3,3-dimethylbutan-2-one;1-[(3R)-4-[3-[4-(2,2-dimethylpropanoyl)phenyl]propyl]-3-(hydroxymethyl)piperazin-1-yl]-3,3-dimethylbutan-2-one;1-[2-[(3S,5R)-4-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]-3,5-dimethylpiperazin-1-yl]ethoxy]-3,3-dimethylbutan-2-one;1-[4-[[4-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-3,3-dimethylbutan-2-one;1-[4-[2-[1-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]pyrrolidin-3-yl]ethyl]piperazin-1-yl]-3,3-dimethylbutan-2-one;2-methyl-1-[6-[3-[[4-(2-propan-2-yl-1H-pyrazol-2-ium-4-yl)-2-pyridinyl]oxy]azetidin-1-yl]-3-pyridinyl]propan-1-one.
What is the SMILES notation for 1-tert-butyl-4-[2-(2,2-dimethylpropoxy)ethyl]piperazine;1-tert-butyl-4-[1-(2,2-dimethylpropyl)azetidin-3-yl]piperazine;1-tert-butyl-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazine;1-[6-[4-[2-(5-tert-butyl-1,2-oxazol-3-yl)ethyl]piperazin-1-yl]-3-pyridinyl]-2,2-dimethylpropan-1-one;1-[3-[4-[4-(2,2-dimethylpropanoyl)phenyl]butyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3,3-dimethylbutan-2-one;1-[(3R)-4-[3-[4-(2,2-dimethylpropanoyl)phenyl]propyl]-3-(hydroxymethyl)piperazin-1-yl]-3,3-dimethylbutan-2-one;1-[2-[(3S,5R)-4-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]-3,5-dimethylpiperazin-1-yl]ethoxy]-3,3-dimethylbutan-2-one;1-[4-[[4-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-3,3-dimethylbutan-2-one;1-[4-[2-[1-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]pyrrolidin-3-yl]ethyl]piperazin-1-yl]-3,3-dimethylbutan-2-one;2-methyl-1-[6-[3-[[4-(2-propan-2-yl-1H-pyrazol-2-ium-4-yl)-2-pyridinyl]oxy]azetidin-1-yl]-3-pyridinyl]propan-1-one?
The canonical SMILES for 1-tert-butyl-4-[2-(2,2-dimethylpropoxy)ethyl]piperazine;1-tert-butyl-4-[1-(2,2-dimethylpropyl)azetidin-3-yl]piperazine;1-tert-butyl-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazine;1-[6-[4-[2-(5-tert-butyl-1,2-oxazol-3-yl)ethyl]piperazin-1-yl]-3-pyridinyl]-2,2-dimethylpropan-1-one;1-[3-[4-[4-(2,2-dimethylpropanoyl)phenyl]butyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3,3-dimethylbutan-2-one;1-[(3R)-4-[3-[4-(2,2-dimethylpropanoyl)phenyl]propyl]-3-(hydroxymethyl)piperazin-1-yl]-3,3-dimethylbutan-2-one;1-[2-[(3S,5R)-4-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]-3,5-dimethylpiperazin-1-yl]ethoxy]-3,3-dimethylbutan-2-one;1-[4-[[4-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-3,3-dimethylbutan-2-one;1-[4-[2-[1-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]pyrrolidin-3-yl]ethyl]piperazin-1-yl]-3,3-dimethylbutan-2-one;2-methyl-1-[6-[3-[[4-(2-propan-2-yl-1H-pyrazol-2-ium-4-yl)-2-pyridinyl]oxy]azetidin-1-yl]-3-pyridinyl]propan-1-one is CC(C)(C)C(=O)CN1C2CCC1CN(CCCCc1ccc(C(=O)C(C)(C)C)cc1)C2.CC(C)(C)C(=O)CN1CCC(CN2CCN(c3ccc(C(=O)C(C)(C)C)cn3)CC2)CC1.CC(C)(C)C(=O)CN1CCN(CCC2CCN(c3ccc(C(=O)C(C)(C)C)cn3)C2)CC1.CC(C)(C)C(=O)CN1CCN(CCCc2ccc(C(=O)C(C)(C)C)cc2)[C@@H](CO)C1.CC(C)(C)C(=O)c1ccc(N2CCN(CCc3cc(C(C)(C)C)on3)CC2)nc1.CC(C)(C)CN1CC(N2CCN(C(C)(C)C)CC2)C1.CC(C)(C)COCCN1CCN(C(C)(C)C)CC1.CC(C)(C)OCCN1CCN(C(C)(C)C)CC1.CC(C)C(=O)c1ccc(N2CC(Oc3cc(-c4c[nH][n+](C(C)C)c4)ccn3)C2)nc1.C[C@@H]1CN(CCOCC(=O)C(C)(C)C)C[C@H](C)N1c1ccc(C(=O)C(C)(C)C)cn1.
What is the InChIKey of 1-tert-butyl-4-[2-(2,2-dimethylpropoxy)ethyl]piperazine;1-tert-butyl-4-[1-(2,2-dimethylpropyl)azetidin-3-yl]piperazine;1-tert-butyl-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazine;1-[6-[4-[2-(5-tert-butyl-1,2-oxazol-3-yl)ethyl]piperazin-1-yl]-3-pyridinyl]-2,2-dimethylpropan-1-one;1-[3-[4-[4-(2,2-dimethylpropanoyl)phenyl]butyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3,3-dimethylbutan-2-one;1-[(3R)-4-[3-[4-(2,2-dimethylpropanoyl)phenyl]propyl]-3-(hydroxymethyl)piperazin-1-yl]-3,3-dimethylbutan-2-one;1-[2-[(3S,5R)-4-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]-3,5-dimethylpiperazin-1-yl]ethoxy]-3,3-dimethylbutan-2-one;1-[4-[[4-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-3,3-dimethylbutan-2-one;1-[4-[2-[1-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]pyrrolidin-3-yl]ethyl]piperazin-1-yl]-3,3-dimethylbutan-2-one;2-methyl-1-[6-[3-[[4-(2-propan-2-yl-1H-pyrazol-2-ium-4-yl)-2-pyridinyl]oxy]azetidin-1-yl]-3-pyridinyl]propan-1-one?
The InChIKey is QICMBRZSCRFBQQ-HUYXHXECSA-O. The full InChI is InChI=1S/C27H42N2O2.2C26H42N4O2.C25H40N2O3.C24H39N3O3.C23H27N5O2.C23H34N4O2.C16H33N3.C15H32N2O.C14H30N2O/c1-26(2,3)24(30)19-29-22-14-15-23(29)18-28(17-22)16-8-7-9-20-10-12-21(13-11-20)25(31)27(4,5)6;1-25(2,3)22(31)19-29-15-13-28(14-16-29)11-9-20-10-12-30(18-20)23-8-7-21(17-27-23)24(32)26(4,5)6;1-25(2,3)22(31)19-28-11-9-20(10-12-28)18-29-13-15-30(16-14-29)23-8-7-21(17-27-23)24(32)26(4,5)6;1-24(2,3)22(29)17-26-14-15-27(21(16-26)18-28)13-7-8-19-9-11-20(12-10-19)23(30)25(4,5)6;1-17-14-26(11-12-30-16-20(28)23(3,4)5)15-18(2)27(17)21-10-9-19(13-25-21)22(29)24(6,7)8;1-15(2)23(29)18-5-6-21(25-10-18)27-13-20(14-27)30-22-9-17(7-8-24-22)19-11-26-28(12-19)16(3)4;1-22(2,3)19-15-18(25-29-19)9-10-26-11-13-27(14-12-26)20-8-7-17(16-24-20)21(28)23(4,5)6;1-15(2,3)13-17-11-14(12-17)18-7-9-19(10-8-18)16(4,5)6;1-14(2,3)13-18-12-11-16-7-9-17(10-8-16)15(4,5)6;1-13(2,3)16-9-7-15(8-10-16)11-12-17-14(4,5)6/h10-13,22-23H,7-9,14-19H2,1-6H3;2*7-8,17,20H,9-16,18-19H2,1-6H3;9-12,21,28H,7-8,13-18H2,1-6H3;9-10,13,17-18H,11-12,14-16H2,1-8H3;5-12,15-16,20H,13-14H2,1-4H3;7-8,15-16H,9-14H2,1-6H3;14H,7-13H2,1-6H3;7-13H2,1-6H3;7-12H2,1-6H3/p+1/t;;;21-;17-,18+;;;;;/m...1....../s1.
What are the key properties of 1-tert-butyl-4-[2-(2,2-dimethylpropoxy)ethyl]piperazine;1-tert-butyl-4-[1-(2,2-dimethylpropyl)azetidin-3-yl]piperazine;1-tert-butyl-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazine;1-[6-[4-[2-(5-tert-butyl-1,2-oxazol-3-yl)ethyl]piperazin-1-yl]-3-pyridinyl]-2,2-dimethylpropan-1-one;1-[3-[4-[4-(2,2-dimethylpropanoyl)phenyl]butyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3,3-dimethylbutan-2-one;1-[(3R)-4-[3-[4-(2,2-dimethylpropanoyl)phenyl]propyl]-3-(hydroxymethyl)piperazin-1-yl]-3,3-dimethylbutan-2-one;1-[2-[(3S,5R)-4-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]-3,5-dimethylpiperazin-1-yl]ethoxy]-3,3-dimethylbutan-2-one;1-[4-[[4-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-3,3-dimethylbutan-2-one;1-[4-[2-[1-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]pyrrolidin-3-yl]ethyl]piperazin-1-yl]-3,3-dimethylbutan-2-one;2-methyl-1-[6-[3-[[4-(2-propan-2-yl-1H-pyrazol-2-ium-4-yl)-2-pyridinyl]oxy]azetidin-1-yl]-3-pyridinyl]propan-1-one?
1-tert-butyl-4-[2-(2,2-dimethylpropoxy)ethyl]piperazine;1-tert-butyl-4-[1-(2,2-dimethylpropyl)azetidin-3-yl]piperazine;1-tert-butyl-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazine;1-[6-[4-[2-(5-tert-butyl-1,2-oxazol-3-yl)ethyl]piperazin-1-yl]-3-pyridinyl]-2,2-dimethylpropan-1-one;1-[3-[4-[4-(2,2-dimethylpropanoyl)phenyl]butyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3,3-dimethylbutan-2-one;1-[(3R)-4-[3-[4-(2,2-dimethylpropanoyl)phenyl]propyl]-3-(hydroxymethyl)piperazin-1-yl]-3,3-dimethylbutan-2-one;1-[2-[(3S,5R)-4-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]-3,5-dimethylpiperazin-1-yl]ethoxy]-3,3-dimethylbutan-2-one;1-[4-[[4-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-3,3-dimethylbutan-2-one;1-[4-[2-[1-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]pyrrolidin-3-yl]ethyl]piperazin-1-yl]-3,3-dimethylbutan-2-one;2-methyl-1-[6-[3-[[4-(2-propan-2-yl-1H-pyrazol-2-ium-4-yl)-2-pyridinyl]oxy]azetidin-1-yl]-3-pyridinyl]propan-1-one has a molecular weight of 3717.50 g/mol, XLogP of 34.03, 57 rotatable bonds, 2 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-[2-(2,2-dimethylpropoxy)ethyl]piperazine;1-tert-butyl-4-[1-(2,2-dimethylpropyl)azetidin-3-yl]piperazine;1-tert-butyl-4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazine;1-[6-[4-[2-(5-tert-butyl-1,2-oxazol-3-yl)ethyl]piperazin-1-yl]-3-pyridinyl]-2,2-dimethylpropan-1-one;1-[3-[4-[4-(2,2-dimethylpropanoyl)phenyl]butyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3,3-dimethylbutan-2-one;1-[(3R)-4-[3-[4-(2,2-dimethylpropanoyl)phenyl]propyl]-3-(hydroxymethyl)piperazin-1-yl]-3,3-dimethylbutan-2-one;1-[2-[(3S,5R)-4-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]-3,5-dimethylpiperazin-1-yl]ethoxy]-3,3-dimethylbutan-2-one;1-[4-[[4-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-3,3-dimethylbutan-2-one;1-[4-[2-[1-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]pyrrolidin-3-yl]ethyl]piperazin-1-yl]-3,3-dimethylbutan-2-one;2-methyl-1-[6-[3-[[4-(2-propan-2-yl-1H-pyrazol-2-ium-4-yl)-2-pyridinyl]oxy]azetidin-1-yl]-3-pyridinyl]propan-1-one is sourced from PubChem (CID 157447392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).