4-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[(4-fluoropiperidin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one

C112H125F3N14O14 — CID 159732133

IUPAC4-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[(4-fluoropiperidin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
SMILESC=C1CCC(N2Cc3c(OCc4ccc(CN5CCC(F)(F)CC5)cc4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4ccc(CN5CCC(F)CC5)cc4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4ccc(CN5CCN(C(=O)C6CC6)CC5)cc4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4ccc(CN5CCN(C(C)=O)CC5)cc4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C30H34N4O4.C28H32N4O4.C27H29F2N3O3.C27H30FN3O3/c1-20-5-12-26(28(35)31-20)34-18-25-24(30(34)37)3-2-4-27(25)38-19-22-8-6-21(7-9-22)17-32-13-15-33(16-14-32)29(36)23-10-11-23;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;1-18-5-10-23(25(33)30-18)32-16-22-21(26(32)34)3-2-4-24(22)35-17-20-8-6-19(7-9-20)15-31-13-11-27(28,29)12-14-31;1-18-5-10-24(26(32)29-18)31-16-23-22(27(31)33)3-2-4-25(23)34-17-20-8-6-19(7-9-20)15-30-13-11-21(28)12-14-30/h2-4,6-9,23,26H,1,5,10-19H2,(H,31,35);3-5,7-10,25H,1,6,11-18H2,2H3,(H,29,34);2-4,6-9,23H,1,5,10-17H2,(H,30,33);2-4,6-9,21,24H,1,5,10-17H2,(H,29,32)
InChIKeyNBIZDDXGYFDBRS-UHFFFAOYSA-N
MW1948.31 g/mol
LogP13.94
Rot. Bonds25

About 4-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[(4-fluoropiperidin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one

4-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[(4-fluoropiperidin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one (PubChem CID 159732133) has the molecular formula C112H125F3N14O14 and a molecular weight of 1948.31 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-(cyclopropanecarbonyl)piperazin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[(4-fluoropiperidin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one.

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-(cyclopropanecarbonyl)piperazin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[(4-fluoropiperidin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
PubChem CID159732133
Molecular FormulaC112H125F3N14O14
Molecular Weight1948.31 g/mol
Exact Mass1946.95
IUPAC Name4-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[(4-fluoropiperidin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
SMILESC=C1CCC(N2Cc3c(OCc4ccc(CN5CCC(F)(F)CC5)cc4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4ccc(CN5CCC(F)CC5)cc4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4ccc(CN5CCN(C(=O)C6CC6)CC5)cc4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4ccc(CN5CCN(C(C)=O)CC5)cc4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C30H34N4O4.C28H32N4O4.C27H29F2N3O3.C27H30FN3O3/c1-20-5-12-26(28(35)31-20)34-18-25-24(30(34)37)3-2-4-27(25)38-19-22-8-6-21(7-9-22)17-32-13-15-33(16-14-32)29(36)23-10-11-23;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;1-18-5-10-23(25(33)30-18)32-16-22-21(26(32)34)3-2-4-24(22)35-17-20-8-6-19(7-9-20)15-31-13-11-27(28,29)12-14-31;1-18-5-10-24(26(32)29-18)31-16-23-22(27(31)33)3-2-4-25(23)34-17-20-8-6-19(7-9-20)15-30-13-11-21(28)12-14-30/h2-4,6-9,23,26H,1,5,10-19H2,(H,31,35);3-5,7-10,25H,1,6,11-18H2,2H3,(H,29,34);2-4,6-9,23H,1,5,10-17H2,(H,30,33);2-4,6-9,21,24H,1,5,10-17H2,(H,29,32)
InChIKeyNBIZDDXGYFDBRS-UHFFFAOYSA-N
XLogP13.94
TPSA288.14 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds25
Heavy Atoms143
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001948.31
LogP ≤ 513.94
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-(cyclopropanecarbonyl)piperazin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[(4-fluoropiperidin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one with MolForge

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Related Compounds

4-[[4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one
CID 118118457
2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]-4-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one
CID 118118463
4-[[4-[[4-(3,5-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 118118467
2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one
CID 118118493
2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one
CID 118118538
4-[[4-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one
CID 118118568
4-[[4-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 118118574
4-[[4-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 118118579
4-[[4-[[4-(3-fluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 118118582
2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-4-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one
CID 118118594
3-[7-[[4-[[2-cyclopropyl-4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 124013140
(3S)-3-[7-[[4-[[2-cyclopropyl-4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 130311958

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-(cyclopropanecarbonyl)piperazin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[(4-fluoropiperidin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
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-(cyclopropanecarbonyl)piperazin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[(4-fluoropiperidin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one (CID 159732133) is 4-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[(4-fluoropiperidin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one.
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-(cyclopropanecarbonyl)piperazin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[(4-fluoropiperidin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
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-(cyclopropanecarbonyl)piperazin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[(4-fluoropiperidin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one is C=C1CCC(N2Cc3c(OCc4ccc(CN5CCC(F)(F)CC5)cc4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4ccc(CN5CCC(F)CC5)cc4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4ccc(CN5CCN(C(=O)C6CC6)CC5)cc4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4ccc(CN5CCN(C(C)=O)CC5)cc4)cccc3C2=O)C(=O)N1.
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-(cyclopropanecarbonyl)piperazin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[(4-fluoropiperidin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
The InChIKey is NBIZDDXGYFDBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O4.C28H32N4O4.C27H29F2N3O3.C27H30FN3O3/c1-20-5-12-26(28(35)31-20)34-18-25-24(30(34)37)3-2-4-27(25)38-19-22-8-6-21(7-9-22)17-32-13-15-33(16-14-32)29(36)23-10-11-23;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;1-18-5-10-23(25(33)30-18)32-16-22-21(26(32)34)3-2-4-24(22)35-17-20-8-6-19(7-9-20)15-31-13-11-27(28,29)12-14-31;1-18-5-10-24(26(32)29-18)31-16-23-22(27(31)33)3-2-4-25(23)34-17-20-8-6-19(7-9-20)15-30-13-11-21(28)12-14-30/h2-4,6-9,23,26H,1,5,10-19H2,(H,31,35);3-5,7-10,25H,1,6,11-18H2,2H3,(H,29,34);2-4,6-9,23H,1,5,10-17H2,(H,30,33);2-4,6-9,21,24H,1,5,10-17H2,(H,29,32).
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-(cyclopropanecarbonyl)piperazin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[(4-fluoropiperidin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
4-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[(4-fluoropiperidin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one has a molecular weight of 1948.31 g/mol, XLogP of 13.94, 25 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-(cyclopropanecarbonyl)piperazin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[(4-fluoropiperidin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one is sourced from PubChem (CID 159732133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).