4-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one;4-[[4-[[4-(3,5-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;methane;dihydrochloride

C127H137Cl2F5N14O13 — CID 157137442

IUPAC4-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one;4-[[4-[[4-(3,5-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;methane;dihydrochloride
SMILESC.C=C1CCC(N2Cc3c(OCc4ccc(CN5CCC(c6cc(F)cc(F)c6)CC5)cc4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4ccc(CN5CCN(C(C)=O)CC5)cc4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4ccc(CN5CCN(c6ccc(F)cc6)CC5)cc4)cccc3C2=O)C(=O)N1.C=C1CC[C@H](N2Cc3c(OCc4ccc(CN5CCC(c6ccc(F)cc6F)CC5)cc4)cccc3C2=O)C(=O)N1.Cl.Cl
InChIInChI=1S/2C33H33F2N3O3.C32H33FN4O3.C28H32N4O4.CH4.2ClH/c1-21-5-12-30(32(39)36-21)38-19-28-27(33(38)40)3-2-4-31(28)41-20-23-8-6-22(7-9-23)18-37-15-13-24(14-16-37)26-11-10-25(34)17-29(26)35;1-21-5-10-30(32(39)36-21)38-19-29-28(33(38)40)3-2-4-31(29)41-20-23-8-6-22(7-9-23)18-37-13-11-24(12-14-37)25-15-26(34)17-27(35)16-25;1-22-5-14-29(31(38)34-22)37-20-28-27(32(37)39)3-2-4-30(28)40-21-24-8-6-23(7-9-24)19-35-15-17-36(18-16-35)26-12-10-25(33)11-13-26;1-19-6-11-25(27(34)29-19)32-17-24-23(28(32)35)4-3-5-26(24)36-18-22-9-7-21(8-10-22)16-30-12-14-31(15-13-30)20(2)33;;;/h2-4,6-11,17,24,30H,1,5,12-16,18-20H2,(H,36,39);2-4,6-9,15-17,24,30H,1,5,10-14,18-20H2,(H,36,39);2-4,6-13,29H,1,5,14-21H2,(H,34,38);3-5,7-10,25H,1,6,11-18H2,2H3,(H,29,34);1H4;2*1H/t30-;;;;;;/m0....../s1
InChIKeyWCUFDGUBMAMATG-IMWPDWGSSA-N
MW2233.47 g/mol
LogP19.98
Rot. Bonds27

About 4-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one;4-[[4-[[4-(3,5-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;methane;dihydrochloride

4-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one;4-[[4-[[4-(3,5-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;methane;dihydrochloride (PubChem CID 157137442) has the molecular formula C127H137Cl2F5N14O13 and a molecular weight of 2233.47 g/mol. Its IUPAC name is 4-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one;4-[[4-[[4-(3,5-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;methane;dihydrochloride.

Molecular Properties

Compound Name4-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one;4-[[4-[[4-(3,5-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;methane;dihydrochloride
PubChem CID157137442
Molecular FormulaC127H137Cl2F5N14O13
Molecular Weight2233.47 g/mol
Exact Mass2230.98
IUPAC Name4-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one;4-[[4-[[4-(3,5-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;methane;dihydrochloride
SMILESC.C=C1CCC(N2Cc3c(OCc4ccc(CN5CCC(c6cc(F)cc(F)c6)CC5)cc4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4ccc(CN5CCN(C(C)=O)CC5)cc4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4ccc(CN5CCN(c6ccc(F)cc6)CC5)cc4)cccc3C2=O)C(=O)N1.C=C1CC[C@H](N2Cc3c(OCc4ccc(CN5CCC(c6ccc(F)cc6F)CC5)cc4)cccc3C2=O)C(=O)N1.Cl.Cl
InChIInChI=1S/2C33H33F2N3O3.C32H33FN4O3.C28H32N4O4.CH4.2ClH/c1-21-5-12-30(32(39)36-21)38-19-28-27(33(38)40)3-2-4-31(28)41-20-23-8-6-22(7-9-23)18-37-15-13-24(14-16-37)26-11-10-25(34)17-29(26)35;1-21-5-10-30(32(39)36-21)38-19-29-28(33(38)40)3-2-4-31(29)41-20-23-8-6-22(7-9-23)18-37-13-11-24(12-14-37)25-15-26(34)17-27(35)16-25;1-22-5-14-29(31(38)34-22)37-20-28-27(32(37)39)3-2-4-30(28)40-21-24-8-6-23(7-9-24)19-35-15-17-36(18-16-35)26-12-10-25(33)11-13-26;1-19-6-11-25(27(34)29-19)32-17-24-23(28(32)35)4-3-5-26(24)36-18-22-9-7-21(8-10-22)16-30-12-14-31(15-13-30)20(2)33;;;/h2-4,6-11,17,24,30H,1,5,12-16,18-20H2,(H,36,39);2-4,6-9,15-17,24,30H,1,5,10-14,18-20H2,(H,36,39);2-4,6-13,29H,1,5,14-21H2,(H,34,38);3-5,7-10,25H,1,6,11-18H2,2H3,(H,29,34);1H4;2*1H/t30-;;;;;;/m0....../s1
InChIKeyWCUFDGUBMAMATG-IMWPDWGSSA-N
XLogP19.98
TPSA271.07 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds27
Heavy Atoms161
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002233.47
LogP ≤ 519.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Analyze 4-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one;4-[[4-[[4-(3,5-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;methane;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one;4-[[4-[[4-(3,5-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;methane;dihydrochloride?
The IUPAC name of 4-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one;4-[[4-[[4-(3,5-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;methane;dihydrochloride (CID 157137442) is 4-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one;4-[[4-[[4-(3,5-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;methane;dihydrochloride.
What is the SMILES notation for 4-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one;4-[[4-[[4-(3,5-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;methane;dihydrochloride?
The canonical SMILES for 4-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one;4-[[4-[[4-(3,5-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;methane;dihydrochloride is C.C=C1CCC(N2Cc3c(OCc4ccc(CN5CCC(c6cc(F)cc(F)c6)CC5)cc4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4ccc(CN5CCN(C(C)=O)CC5)cc4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4ccc(CN5CCN(c6ccc(F)cc6)CC5)cc4)cccc3C2=O)C(=O)N1.C=C1CC[C@H](N2Cc3c(OCc4ccc(CN5CCC(c6ccc(F)cc6F)CC5)cc4)cccc3C2=O)C(=O)N1.Cl.Cl.
What is the InChIKey of 4-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one;4-[[4-[[4-(3,5-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;methane;dihydrochloride?
The InChIKey is WCUFDGUBMAMATG-IMWPDWGSSA-N. The full InChI is InChI=1S/2C33H33F2N3O3.C32H33FN4O3.C28H32N4O4.CH4.2ClH/c1-21-5-12-30(32(39)36-21)38-19-28-27(33(38)40)3-2-4-31(28)41-20-23-8-6-22(7-9-23)18-37-15-13-24(14-16-37)26-11-10-25(34)17-29(26)35;1-21-5-10-30(32(39)36-21)38-19-29-28(33(38)40)3-2-4-31(29)41-20-23-8-6-22(7-9-23)18-37-13-11-24(12-14-37)25-15-26(34)17-27(35)16-25;1-22-5-14-29(31(38)34-22)37-20-28-27(32(37)39)3-2-4-30(28)40-21-24-8-6-23(7-9-24)19-35-15-17-36(18-16-35)26-12-10-25(33)11-13-26;1-19-6-11-25(27(34)29-19)32-17-24-23(28(32)35)4-3-5-26(24)36-18-22-9-7-21(8-10-22)16-30-12-14-31(15-13-30)20(2)33;;;/h2-4,6-11,17,24,30H,1,5,12-16,18-20H2,(H,36,39);2-4,6-9,15-17,24,30H,1,5,10-14,18-20H2,(H,36,39);2-4,6-13,29H,1,5,14-21H2,(H,34,38);3-5,7-10,25H,1,6,11-18H2,2H3,(H,29,34);1H4;2*1H/t30-;;;;;;/m0....../s1.
What are the key properties of 4-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one;4-[[4-[[4-(3,5-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;methane;dihydrochloride?
4-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one;4-[[4-[[4-(3,5-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;methane;dihydrochloride has a molecular weight of 2233.47 g/mol, XLogP of 19.98, 27 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one;4-[[4-[[4-(3,5-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;methane;dihydrochloride is sourced from PubChem (CID 157137442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).