3,3-dimethyl-1-[4-[[4-[5-(2-methylpropanoyl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]butan-2-one;4-[3-(3-methylbutyl)phenyl]-1-(2-propan-2-yloxyethyl)pyrazole;3-methyl-1-[(1S,4S)-5-[3-[3-(2-methylpropanoyl)phenyl]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-one;3-methyl-1-[(4-phenoxyphenyl)methoxy]butan-2-one;bis(3-methyl-1-[2-[(5-phenyl-2-pyridinyl)oxy]ethoxy]butan-2-one);bis(3-methyl-1-[2-[(6-phenyl-3-pyridinyl)oxy]ethoxy]butan-2-one);bis(3-methyl-1-[3-[1-(2-propan-2-yloxyethyl)pyrazol-4-yl]cyclohexa-2,4-dien-1-yl]butan-2-one);bis(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);4-[4-(2-methylpropyl)phenyl]-1-(2-propan-2-yloxyethyl)pyrazole;3-methyl-1-[2-(4-pyridin-2-ylphenoxy)ethoxy]butan-2-one

C277H365N29O32+2 — CID 157125885

IUPAC3,3-dimethyl-1-[4-[[4-[5-(2-methylpropanoyl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]butan-2-one;4-[3-(3-methylbutyl)phenyl]-1-(2-propan-2-yloxyethyl)pyrazole;3-methyl-1-[(1S,4S)-5-[3-[3-(2-methylpropanoyl)phenyl]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-one;3-methyl-1-[(4-phenoxyphenyl)methoxy]butan-2-one;bis(3-methyl-1-[2-[(5-phenyl-2-pyridinyl)oxy]ethoxy]butan-2-one);bis(3-methyl-1-[2-[(6-phenyl-3-pyridinyl)oxy]ethoxy]butan-2-one);bis(3-methyl-1-[3-[1-(2-propan-2-yloxyethyl)pyrazol-4-yl]cyclohexa-2,4-dien-1-yl]butan-2-one);bis(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);4-[4-(2-methylpropyl)phenyl]-1-(2-propan-2-yloxyethyl)pyrazole;3-methyl-1-[2-(4-pyridin-2-ylphenoxy)ethoxy]butan-2-one
SMILESCC(C)C(=O)CN1C[C@@H]2C[C@H]1CN2CCCc1cccc(C(=O)C(C)C)c1.CC(C)C(=O)COCCOc1ccc(-c2ccccc2)cn1.CC(C)C(=O)COCCOc1ccc(-c2ccccc2)cn1.CC(C)C(=O)COCCOc1ccc(-c2ccccc2)nc1.CC(C)C(=O)COCCOc1ccc(-c2ccccc2)nc1.CC(C)C(=O)COCCOc1ccc(-c2ccccn2)cc1.CC(C)C(=O)COCc1ccc(Oc2ccccc2)cc1.CC(C)C(=O)c1ccc(N2CC(Oc3cc(-c4c[nH][n+](C(C)C)c4)ccn3)C2)nc1.CC(C)C(=O)c1ccc(N2CC(Oc3cc(-c4c[nH][n+](C(C)C)c4)ccn3)C2)nc1.CC(C)C(=O)c1ccc(N2CCN(CC3CCN(CC(=O)C(C)(C)C)CC3)CC2)nc1.CC(C)CCc1cccc(-c2cnn(CCOC(C)C)c2)c1.CC(C)Cc1ccc(-c2cnn(CCOC(C)C)c2)cc1.CC(C)OCCn1cc(C2=CC(CC(=O)C(C)C)CC=C2)cn1.CC(C)OCCn1cc(C2=CC(CC(=O)C(C)C)CC=C2)cn1
InChIInChI=1S/C25H40N4O2.2C23H27N5O2.C23H34N2O2.2C19H28N2O2.C19H28N2O.C18H26N2O.5C18H21NO3.C18H20O3/c1-19(2)24(31)21-6-7-23(26-16-21)29-14-12-28(13-15-29)17-20-8-10-27(11-9-20)18-22(30)25(3,4)5;2*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;1-16(2)22(26)15-25-14-20-12-21(25)13-24(20)10-6-8-18-7-5-9-19(11-18)23(27)17(3)4;2*1-14(2)19(22)11-16-6-5-7-17(10-16)18-12-20-21(13-18)8-9-23-15(3)4;1-15(2)8-9-17-6-5-7-18(12-17)19-13-20-21(14-19)10-11-22-16(3)4;1-14(2)11-16-5-7-17(8-6-16)18-12-19-20(13-18)9-10-21-15(3)4;1-14(2)18(20)13-21-11-12-22-16-8-6-15(7-9-16)17-5-3-4-10-19-17;2*1-14(2)18(20)13-21-10-11-22-16-8-9-17(19-12-16)15-6-4-3-5-7-15;2*1-14(2)17(20)13-21-10-11-22-18-9-8-16(12-19-18)15-6-4-3-5-7-15;1-14(2)18(19)13-20-12-15-8-10-17(11-9-15)21-16-6-4-3-5-7-16/h6-7,16,19-20H,8-15,17-18H2,1-5H3;2*5-12,15-16,20H,13-14H2,1-4H3;5,7,9,11,16-17,20-21H,6,8,10,12-15H2,1-4H3;2*5,7,10,12-16H,6,8-9,11H2,1-4H3;5-7,12-16H,8-11H2,1-4H3;5-8,12-15H,9-11H2,1-4H3;3-10,14H,11-13H2,1-2H3;4*3-9,12,14H,10-11,13H2,1-2H3;3-11,14H,12-13H2,1-2H3/p+2/t;;;20-,21-;;;;;;;;;;/m...0........../s1
InChIKeyDPKRTEGKRSJODU-RYPYUYQHSA-P
MW4613.14 g/mol
LogP51.27
Rot. Bonds108

About 3,3-dimethyl-1-[4-[[4-[5-(2-methylpropanoyl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]butan-2-one;4-[3-(3-methylbutyl)phenyl]-1-(2-propan-2-yloxyethyl)pyrazole;3-methyl-1-[(1S,4S)-5-[3-[3-(2-methylpropanoyl)phenyl]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-one;3-methyl-1-[(4-phenoxyphenyl)methoxy]butan-2-one;bis(3-methyl-1-[2-[(5-phenyl-2-pyridinyl)oxy]ethoxy]butan-2-one);bis(3-methyl-1-[2-[(6-phenyl-3-pyridinyl)oxy]ethoxy]butan-2-one);bis(3-methyl-1-[3-[1-(2-propan-2-yloxyethyl)pyrazol-4-yl]cyclohexa-2,4-dien-1-yl]butan-2-one);bis(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);4-[4-(2-methylpropyl)phenyl]-1-(2-propan-2-yloxyethyl)pyrazole;3-methyl-1-[2-(4-pyridin-2-ylphenoxy)ethoxy]butan-2-one

3,3-dimethyl-1-[4-[[4-[5-(2-methylpropanoyl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]butan-2-one;4-[3-(3-methylbutyl)phenyl]-1-(2-propan-2-yloxyethyl)pyrazole;3-methyl-1-[(1S,4S)-5-[3-[3-(2-methylpropanoyl)phenyl]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-one;3-methyl-1-[(4-phenoxyphenyl)methoxy]butan-2-one;bis(3-methyl-1-[2-[(5-phenyl-2-pyridinyl)oxy]ethoxy]butan-2-one);bis(3-methyl-1-[2-[(6-phenyl-3-pyridinyl)oxy]ethoxy]butan-2-one);bis(3-methyl-1-[3-[1-(2-propan-2-yloxyethyl)pyrazol-4-yl]cyclohexa-2,4-dien-1-yl]butan-2-one);bis(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);4-[4-(2-methylpropyl)phenyl]-1-(2-propan-2-yloxyethyl)pyrazole;3-methyl-1-[2-(4-pyridin-2-ylphenoxy)ethoxy]butan-2-one (PubChem CID 157125885) has the molecular formula C277H365N29O32+2 and a molecular weight of 4613.14 g/mol. Its IUPAC name is 3,3-dimethyl-1-[4-[[4-[5-(2-methylpropanoyl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]butan-2-one;4-[3-(3-methylbutyl)phenyl]-1-(2-propan-2-yloxyethyl)pyrazole;3-methyl-1-[(1S,4S)-5-[3-[3-(2-methylpropanoyl)phenyl]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-one;3-methyl-1-[(4-phenoxyphenyl)methoxy]butan-2-one;bis(3-methyl-1-[2-[(5-phenyl-2-pyridinyl)oxy]ethoxy]butan-2-one);bis(3-methyl-1-[2-[(6-phenyl-3-pyridinyl)oxy]ethoxy]butan-2-one);bis(3-methyl-1-[3-[1-(2-propan-2-yloxyethyl)pyrazol-4-yl]cyclohexa-2,4-dien-1-yl]butan-2-one);bis(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);4-[4-(2-methylpropyl)phenyl]-1-(2-propan-2-yloxyethyl)pyrazole;3-methyl-1-[2-(4-pyridin-2-ylphenoxy)ethoxy]butan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-1-[4-[[4-[5-(2-methylpropanoyl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]butan-2-one;4-[3-(3-methylbutyl)phenyl]-1-(2-propan-2-yloxyethyl)pyrazole;3-methyl-1-[(1S,4S)-5-[3-[3-(2-methylpropanoyl)phenyl]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-one;3-methyl-1-[(4-phenoxyphenyl)methoxy]butan-2-one;bis(3-methyl-1-[2-[(5-phenyl-2-pyridinyl)oxy]ethoxy]butan-2-one);bis(3-methyl-1-[2-[(6-phenyl-3-pyridinyl)oxy]ethoxy]butan-2-one);bis(3-methyl-1-[3-[1-(2-propan-2-yloxyethyl)pyrazol-4-yl]cyclohexa-2,4-dien-1-yl]butan-2-one);bis(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);4-[4-(2-methylpropyl)phenyl]-1-(2-propan-2-yloxyethyl)pyrazole;3-methyl-1-[2-(4-pyridin-2-ylphenoxy)ethoxy]butan-2-one
PubChem CID157125885
Molecular FormulaC277H365N29O32+2
Molecular Weight4613.14 g/mol
Exact Mass4609.78
IUPAC Name3,3-dimethyl-1-[4-[[4-[5-(2-methylpropanoyl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]butan-2-one;4-[3-(3-methylbutyl)phenyl]-1-(2-propan-2-yloxyethyl)pyrazole;3-methyl-1-[(1S,4S)-5-[3-[3-(2-methylpropanoyl)phenyl]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-one;3-methyl-1-[(4-phenoxyphenyl)methoxy]butan-2-one;bis(3-methyl-1-[2-[(5-phenyl-2-pyridinyl)oxy]ethoxy]butan-2-one);bis(3-methyl-1-[2-[(6-phenyl-3-pyridinyl)oxy]ethoxy]butan-2-one);bis(3-methyl-1-[3-[1-(2-propan-2-yloxyethyl)pyrazol-4-yl]cyclohexa-2,4-dien-1-yl]butan-2-one);bis(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);4-[4-(2-methylpropyl)phenyl]-1-(2-propan-2-yloxyethyl)pyrazole;3-methyl-1-[2-(4-pyridin-2-ylphenoxy)ethoxy]butan-2-one
SMILESCC(C)C(=O)CN1C[C@@H]2C[C@H]1CN2CCCc1cccc(C(=O)C(C)C)c1.CC(C)C(=O)COCCOc1ccc(-c2ccccc2)cn1.CC(C)C(=O)COCCOc1ccc(-c2ccccc2)cn1.CC(C)C(=O)COCCOc1ccc(-c2ccccc2)nc1.CC(C)C(=O)COCCOc1ccc(-c2ccccc2)nc1.CC(C)C(=O)COCCOc1ccc(-c2ccccn2)cc1.CC(C)C(=O)COCc1ccc(Oc2ccccc2)cc1.CC(C)C(=O)c1ccc(N2CC(Oc3cc(-c4c[nH][n+](C(C)C)c4)ccn3)C2)nc1.CC(C)C(=O)c1ccc(N2CC(Oc3cc(-c4c[nH][n+](C(C)C)c4)ccn3)C2)nc1.CC(C)C(=O)c1ccc(N2CCN(CC3CCN(CC(=O)C(C)(C)C)CC3)CC2)nc1.CC(C)CCc1cccc(-c2cnn(CCOC(C)C)c2)c1.CC(C)Cc1ccc(-c2cnn(CCOC(C)C)c2)cc1.CC(C)OCCn1cc(C2=CC(CC(=O)C(C)C)CC=C2)cn1.CC(C)OCCn1cc(C2=CC(CC(=O)C(C)C)CC=C2)cn1
InChIInChI=1S/C25H40N4O2.2C23H27N5O2.C23H34N2O2.2C19H28N2O2.C19H28N2O.C18H26N2O.5C18H21NO3.C18H20O3/c1-19(2)24(31)21-6-7-23(26-16-21)29-14-12-28(13-15-29)17-20-8-10-27(11-9-20)18-22(30)25(3,4)5;2*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;1-16(2)22(26)15-25-14-20-12-21(25)13-24(20)10-6-8-18-7-5-9-19(11-18)23(27)17(3)4;2*1-14(2)19(22)11-16-6-5-7-17(10-16)18-12-20-21(13-18)8-9-23-15(3)4;1-15(2)8-9-17-6-5-7-18(12-17)19-13-20-21(14-19)10-11-22-16(3)4;1-14(2)11-16-5-7-17(8-6-16)18-12-19-20(13-18)9-10-21-15(3)4;1-14(2)18(20)13-21-11-12-22-16-8-6-15(7-9-16)17-5-3-4-10-19-17;2*1-14(2)18(20)13-21-10-11-22-16-8-9-17(19-12-16)15-6-4-3-5-7-15;2*1-14(2)17(20)13-21-10-11-22-18-9-8-16(12-19-18)15-6-4-3-5-7-15;1-14(2)18(19)13-20-12-15-8-10-17(11-9-15)21-16-6-4-3-5-7-16/h6-7,16,19-20H,8-15,17-18H2,1-5H3;2*5-12,15-16,20H,13-14H2,1-4H3;5,7,9,11,16-17,20-21H,6,8,10,12-15H2,1-4H3;2*5,7,10,12-16H,6,8-9,11H2,1-4H3;5-7,12-16H,8-11H2,1-4H3;5-8,12-15H,9-11H2,1-4H3;3-10,14H,11-13H2,1-2H3;4*3-9,12,14H,10-11,13H2,1-2H3;3-11,14H,12-13H2,1-2H3/p+2/t;;;20-,21-;;;;;;;;;;/m...0........../s1
InChIKeyDPKRTEGKRSJODU-RYPYUYQHSA-P
XLogP51.27
TPSA667.32 Ų
H-Bond Donors2
H-Bond Acceptors57
Rotatable Bonds108
Heavy Atoms338
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004613.14
LogP ≤ 551.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1057

Analyze 3,3-dimethyl-1-[4-[[4-[5-(2-methylpropanoyl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]butan-2-one;4-[3-(3-methylbutyl)phenyl]-1-(2-propan-2-yloxyethyl)pyrazole;3-methyl-1-[(1S,4S)-5-[3-[3-(2-methylpropanoyl)phenyl]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-one;3-methyl-1-[(4-phenoxyphenyl)methoxy]butan-2-one;bis(3-methyl-1-[2-[(5-phenyl-2-pyridinyl)oxy]ethoxy]butan-2-one);bis(3-methyl-1-[2-[(6-phenyl-3-pyridinyl)oxy]ethoxy]butan-2-one);bis(3-methyl-1-[3-[1-(2-propan-2-yloxyethyl)pyrazol-4-yl]cyclohexa-2,4-dien-1-yl]butan-2-one);bis(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);4-[4-(2-methylpropyl)phenyl]-1-(2-propan-2-yloxyethyl)pyrazole;3-methyl-1-[2-(4-pyridin-2-ylphenoxy)ethoxy]butan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[4-[[4-[5-(2-methylpropanoyl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]butan-2-one;4-[3-(3-methylbutyl)phenyl]-1-(2-propan-2-yloxyethyl)pyrazole;3-methyl-1-[(1S,4S)-5-[3-[3-(2-methylpropanoyl)phenyl]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-one;3-methyl-1-[(4-phenoxyphenyl)methoxy]butan-2-one;bis(3-methyl-1-[2-[(5-phenyl-2-pyridinyl)oxy]ethoxy]butan-2-one);bis(3-methyl-1-[2-[(6-phenyl-3-pyridinyl)oxy]ethoxy]butan-2-one);bis(3-methyl-1-[3-[1-(2-propan-2-yloxyethyl)pyrazol-4-yl]cyclohexa-2,4-dien-1-yl]butan-2-one);bis(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);4-[4-(2-methylpropyl)phenyl]-1-(2-propan-2-yloxyethyl)pyrazole;3-methyl-1-[2-(4-pyridin-2-ylphenoxy)ethoxy]butan-2-one?
The IUPAC name of 3,3-dimethyl-1-[4-[[4-[5-(2-methylpropanoyl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]butan-2-one;4-[3-(3-methylbutyl)phenyl]-1-(2-propan-2-yloxyethyl)pyrazole;3-methyl-1-[(1S,4S)-5-[3-[3-(2-methylpropanoyl)phenyl]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-one;3-methyl-1-[(4-phenoxyphenyl)methoxy]butan-2-one;bis(3-methyl-1-[2-[(5-phenyl-2-pyridinyl)oxy]ethoxy]butan-2-one);bis(3-methyl-1-[2-[(6-phenyl-3-pyridinyl)oxy]ethoxy]butan-2-one);bis(3-methyl-1-[3-[1-(2-propan-2-yloxyethyl)pyrazol-4-yl]cyclohexa-2,4-dien-1-yl]butan-2-one);bis(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);4-[4-(2-methylpropyl)phenyl]-1-(2-propan-2-yloxyethyl)pyrazole;3-methyl-1-[2-(4-pyridin-2-ylphenoxy)ethoxy]butan-2-one (CID 157125885) is 3,3-dimethyl-1-[4-[[4-[5-(2-methylpropanoyl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]butan-2-one;4-[3-(3-methylbutyl)phenyl]-1-(2-propan-2-yloxyethyl)pyrazole;3-methyl-1-[(1S,4S)-5-[3-[3-(2-methylpropanoyl)phenyl]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-one;3-methyl-1-[(4-phenoxyphenyl)methoxy]butan-2-one;bis(3-methyl-1-[2-[(5-phenyl-2-pyridinyl)oxy]ethoxy]butan-2-one);bis(3-methyl-1-[2-[(6-phenyl-3-pyridinyl)oxy]ethoxy]butan-2-one);bis(3-methyl-1-[3-[1-(2-propan-2-yloxyethyl)pyrazol-4-yl]cyclohexa-2,4-dien-1-yl]butan-2-one);bis(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);4-[4-(2-methylpropyl)phenyl]-1-(2-propan-2-yloxyethyl)pyrazole;3-methyl-1-[2-(4-pyridin-2-ylphenoxy)ethoxy]butan-2-one.
What is the SMILES notation for 3,3-dimethyl-1-[4-[[4-[5-(2-methylpropanoyl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]butan-2-one;4-[3-(3-methylbutyl)phenyl]-1-(2-propan-2-yloxyethyl)pyrazole;3-methyl-1-[(1S,4S)-5-[3-[3-(2-methylpropanoyl)phenyl]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-one;3-methyl-1-[(4-phenoxyphenyl)methoxy]butan-2-one;bis(3-methyl-1-[2-[(5-phenyl-2-pyridinyl)oxy]ethoxy]butan-2-one);bis(3-methyl-1-[2-[(6-phenyl-3-pyridinyl)oxy]ethoxy]butan-2-one);bis(3-methyl-1-[3-[1-(2-propan-2-yloxyethyl)pyrazol-4-yl]cyclohexa-2,4-dien-1-yl]butan-2-one);bis(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);4-[4-(2-methylpropyl)phenyl]-1-(2-propan-2-yloxyethyl)pyrazole;3-methyl-1-[2-(4-pyridin-2-ylphenoxy)ethoxy]butan-2-one?
The canonical SMILES for 3,3-dimethyl-1-[4-[[4-[5-(2-methylpropanoyl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]butan-2-one;4-[3-(3-methylbutyl)phenyl]-1-(2-propan-2-yloxyethyl)pyrazole;3-methyl-1-[(1S,4S)-5-[3-[3-(2-methylpropanoyl)phenyl]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-one;3-methyl-1-[(4-phenoxyphenyl)methoxy]butan-2-one;bis(3-methyl-1-[2-[(5-phenyl-2-pyridinyl)oxy]ethoxy]butan-2-one);bis(3-methyl-1-[2-[(6-phenyl-3-pyridinyl)oxy]ethoxy]butan-2-one);bis(3-methyl-1-[3-[1-(2-propan-2-yloxyethyl)pyrazol-4-yl]cyclohexa-2,4-dien-1-yl]butan-2-one);bis(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);4-[4-(2-methylpropyl)phenyl]-1-(2-propan-2-yloxyethyl)pyrazole;3-methyl-1-[2-(4-pyridin-2-ylphenoxy)ethoxy]butan-2-one is CC(C)C(=O)CN1C[C@@H]2C[C@H]1CN2CCCc1cccc(C(=O)C(C)C)c1.CC(C)C(=O)COCCOc1ccc(-c2ccccc2)cn1.CC(C)C(=O)COCCOc1ccc(-c2ccccc2)cn1.CC(C)C(=O)COCCOc1ccc(-c2ccccc2)nc1.CC(C)C(=O)COCCOc1ccc(-c2ccccc2)nc1.CC(C)C(=O)COCCOc1ccc(-c2ccccn2)cc1.CC(C)C(=O)COCc1ccc(Oc2ccccc2)cc1.CC(C)C(=O)c1ccc(N2CC(Oc3cc(-c4c[nH][n+](C(C)C)c4)ccn3)C2)nc1.CC(C)C(=O)c1ccc(N2CC(Oc3cc(-c4c[nH][n+](C(C)C)c4)ccn3)C2)nc1.CC(C)C(=O)c1ccc(N2CCN(CC3CCN(CC(=O)C(C)(C)C)CC3)CC2)nc1.CC(C)CCc1cccc(-c2cnn(CCOC(C)C)c2)c1.CC(C)Cc1ccc(-c2cnn(CCOC(C)C)c2)cc1.CC(C)OCCn1cc(C2=CC(CC(=O)C(C)C)CC=C2)cn1.CC(C)OCCn1cc(C2=CC(CC(=O)C(C)C)CC=C2)cn1.
What is the InChIKey of 3,3-dimethyl-1-[4-[[4-[5-(2-methylpropanoyl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]butan-2-one;4-[3-(3-methylbutyl)phenyl]-1-(2-propan-2-yloxyethyl)pyrazole;3-methyl-1-[(1S,4S)-5-[3-[3-(2-methylpropanoyl)phenyl]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-one;3-methyl-1-[(4-phenoxyphenyl)methoxy]butan-2-one;bis(3-methyl-1-[2-[(5-phenyl-2-pyridinyl)oxy]ethoxy]butan-2-one);bis(3-methyl-1-[2-[(6-phenyl-3-pyridinyl)oxy]ethoxy]butan-2-one);bis(3-methyl-1-[3-[1-(2-propan-2-yloxyethyl)pyrazol-4-yl]cyclohexa-2,4-dien-1-yl]butan-2-one);bis(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);4-[4-(2-methylpropyl)phenyl]-1-(2-propan-2-yloxyethyl)pyrazole;3-methyl-1-[2-(4-pyridin-2-ylphenoxy)ethoxy]butan-2-one?
The InChIKey is DPKRTEGKRSJODU-RYPYUYQHSA-P. The full InChI is InChI=1S/C25H40N4O2.2C23H27N5O2.C23H34N2O2.2C19H28N2O2.C19H28N2O.C18H26N2O.5C18H21NO3.C18H20O3/c1-19(2)24(31)21-6-7-23(26-16-21)29-14-12-28(13-15-29)17-20-8-10-27(11-9-20)18-22(30)25(3,4)5;2*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;1-16(2)22(26)15-25-14-20-12-21(25)13-24(20)10-6-8-18-7-5-9-19(11-18)23(27)17(3)4;2*1-14(2)19(22)11-16-6-5-7-17(10-16)18-12-20-21(13-18)8-9-23-15(3)4;1-15(2)8-9-17-6-5-7-18(12-17)19-13-20-21(14-19)10-11-22-16(3)4;1-14(2)11-16-5-7-17(8-6-16)18-12-19-20(13-18)9-10-21-15(3)4;1-14(2)18(20)13-21-11-12-22-16-8-6-15(7-9-16)17-5-3-4-10-19-17;2*1-14(2)18(20)13-21-10-11-22-16-8-9-17(19-12-16)15-6-4-3-5-7-15;2*1-14(2)17(20)13-21-10-11-22-18-9-8-16(12-19-18)15-6-4-3-5-7-15;1-14(2)18(19)13-20-12-15-8-10-17(11-9-15)21-16-6-4-3-5-7-16/h6-7,16,19-20H,8-15,17-18H2,1-5H3;2*5-12,15-16,20H,13-14H2,1-4H3;5,7,9,11,16-17,20-21H,6,8,10,12-15H2,1-4H3;2*5,7,10,12-16H,6,8-9,11H2,1-4H3;5-7,12-16H,8-11H2,1-4H3;5-8,12-15H,9-11H2,1-4H3;3-10,14H,11-13H2,1-2H3;4*3-9,12,14H,10-11,13H2,1-2H3;3-11,14H,12-13H2,1-2H3/p+2/t;;;20-,21-;;;;;;;;;;/m...0........../s1.
What are the key properties of 3,3-dimethyl-1-[4-[[4-[5-(2-methylpropanoyl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]butan-2-one;4-[3-(3-methylbutyl)phenyl]-1-(2-propan-2-yloxyethyl)pyrazole;3-methyl-1-[(1S,4S)-5-[3-[3-(2-methylpropanoyl)phenyl]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-one;3-methyl-1-[(4-phenoxyphenyl)methoxy]butan-2-one;bis(3-methyl-1-[2-[(5-phenyl-2-pyridinyl)oxy]ethoxy]butan-2-one);bis(3-methyl-1-[2-[(6-phenyl-3-pyridinyl)oxy]ethoxy]butan-2-one);bis(3-methyl-1-[3-[1-(2-propan-2-yloxyethyl)pyrazol-4-yl]cyclohexa-2,4-dien-1-yl]butan-2-one);bis(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);4-[4-(2-methylpropyl)phenyl]-1-(2-propan-2-yloxyethyl)pyrazole;3-methyl-1-[2-(4-pyridin-2-ylphenoxy)ethoxy]butan-2-one?
3,3-dimethyl-1-[4-[[4-[5-(2-methylpropanoyl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]butan-2-one;4-[3-(3-methylbutyl)phenyl]-1-(2-propan-2-yloxyethyl)pyrazole;3-methyl-1-[(1S,4S)-5-[3-[3-(2-methylpropanoyl)phenyl]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-one;3-methyl-1-[(4-phenoxyphenyl)methoxy]butan-2-one;bis(3-methyl-1-[2-[(5-phenyl-2-pyridinyl)oxy]ethoxy]butan-2-one);bis(3-methyl-1-[2-[(6-phenyl-3-pyridinyl)oxy]ethoxy]butan-2-one);bis(3-methyl-1-[3-[1-(2-propan-2-yloxyethyl)pyrazol-4-yl]cyclohexa-2,4-dien-1-yl]butan-2-one);bis(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);4-[4-(2-methylpropyl)phenyl]-1-(2-propan-2-yloxyethyl)pyrazole;3-methyl-1-[2-(4-pyridin-2-ylphenoxy)ethoxy]butan-2-one has a molecular weight of 4613.14 g/mol, XLogP of 51.27, 108 rotatable bonds, 2 hydrogen bond donors, and 57 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[4-[[4-[5-(2-methylpropanoyl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]butan-2-one;4-[3-(3-methylbutyl)phenyl]-1-(2-propan-2-yloxyethyl)pyrazole;3-methyl-1-[(1S,4S)-5-[3-[3-(2-methylpropanoyl)phenyl]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-one;3-methyl-1-[(4-phenoxyphenyl)methoxy]butan-2-one;bis(3-methyl-1-[2-[(5-phenyl-2-pyridinyl)oxy]ethoxy]butan-2-one);bis(3-methyl-1-[2-[(6-phenyl-3-pyridinyl)oxy]ethoxy]butan-2-one);bis(3-methyl-1-[3-[1-(2-propan-2-yloxyethyl)pyrazol-4-yl]cyclohexa-2,4-dien-1-yl]butan-2-one);bis(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);4-[4-(2-methylpropyl)phenyl]-1-(2-propan-2-yloxyethyl)pyrazole;3-methyl-1-[2-(4-pyridin-2-ylphenoxy)ethoxy]butan-2-one is sourced from PubChem (CID 157125885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).