4-[[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[[4-(ethoxymethyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one

C114H133F3N12O14 — CID 161107235

IUPAC4-[[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[[4-(ethoxymethyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one
SMILESC=C1CCC(N2Cc3c(OCc4ccc(CN5CCC(C(F)(F)F)CC5)cc4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4ccc(CN5CCC(COCC)CC5)cc4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4ccc(CN5CCC(O)CC5)cc4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4ccc(CN5[C@H](C)CCC[C@@H]5C)cc4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C30H37N3O4.C29H35N3O3.C28H30F3N3O3.C27H31N3O4/c1-3-36-19-24-13-15-32(16-14-24)17-22-8-10-23(11-9-22)20-37-28-6-4-5-25-26(28)18-33(30(25)35)27-12-7-21(2)31-29(27)34;1-19-10-15-26(28(33)30-19)32-17-25-24(29(32)34)8-5-9-27(25)35-18-23-13-11-22(12-14-23)16-31-20(2)6-4-7-21(31)3;1-18-5-10-24(26(35)32-18)34-16-23-22(27(34)36)3-2-4-25(23)37-17-20-8-6-19(7-9-20)15-33-13-11-21(12-14-33)28(29,30)31;1-18-5-10-24(26(32)28-18)30-16-23-22(27(30)33)3-2-4-25(23)34-17-20-8-6-19(7-9-20)15-29-13-11-21(31)12-14-29/h4-6,8-11,24,27H,2-3,7,12-20H2,1H3,(H,31,34);5,8-9,11-14,20-21,26H,1,4,6-7,10,15-18H2,2-3H3,(H,30,33);2-4,6-9,21,24H,1,5,10-17H2,(H,32,35);2-4,6-9,21,24,31H,1,5,10-17H2,(H,28,32)/t;20-,21+,26?;;
InChIKeyUJFHVEWAENLIIR-SHUIRXDZSA-N
MW1952.38 g/mol
LogP16.80
Rot. Bonds27

About 4-[[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[[4-(ethoxymethyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one

4-[[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[[4-(ethoxymethyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one (PubChem CID 161107235) has the molecular formula C114H133F3N12O14 and a molecular weight of 1952.38 g/mol. Its IUPAC name is 4-[[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[[4-(ethoxymethyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one.

Molecular Properties

Compound Name4-[[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[[4-(ethoxymethyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one
PubChem CID161107235
Molecular FormulaC114H133F3N12O14
Molecular Weight1952.38 g/mol
Exact Mass1951.00
IUPAC Name4-[[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[[4-(ethoxymethyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one
SMILESC=C1CCC(N2Cc3c(OCc4ccc(CN5CCC(C(F)(F)F)CC5)cc4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4ccc(CN5CCC(COCC)CC5)cc4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4ccc(CN5CCC(O)CC5)cc4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4ccc(CN5[C@H](C)CCC[C@@H]5C)cc4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C30H37N3O4.C29H35N3O3.C28H30F3N3O3.C27H31N3O4/c1-3-36-19-24-13-15-32(16-14-24)17-22-8-10-23(11-9-22)20-37-28-6-4-5-25-26(28)18-33(30(25)35)27-12-7-21(2)31-29(27)34;1-19-10-15-26(28(33)30-19)32-17-25-24(29(32)34)8-5-9-27(25)35-18-23-13-11-22(12-14-23)16-31-20(2)6-4-7-21(31)3;1-18-5-10-24(26(35)32-18)34-16-23-22(27(34)36)3-2-4-25(23)37-17-20-8-6-19(7-9-20)15-33-13-11-21(12-14-33)28(29,30)31;1-18-5-10-24(26(32)28-18)30-16-23-22(27(30)33)3-2-4-25(23)34-17-20-8-6-19(7-9-20)15-29-13-11-21(31)12-14-29/h4-6,8-11,24,27H,2-3,7,12-20H2,1H3,(H,31,34);5,8-9,11-14,20-21,26H,1,4,6-7,10,15-18H2,2-3H3,(H,30,33);2-4,6-9,21,24H,1,5,10-17H2,(H,32,35);2-4,6-9,21,24,31H,1,5,10-17H2,(H,28,32)/t;20-,21+,26?;;
InChIKeyUJFHVEWAENLIIR-SHUIRXDZSA-N
XLogP16.80
TPSA276.98 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds27
Heavy Atoms143
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001952.38
LogP ≤ 516.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Analyze 4-[[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[[4-(ethoxymethyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[[4-(ethoxymethyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one?
The IUPAC name of 4-[[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[[4-(ethoxymethyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one (CID 161107235) is 4-[[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[[4-(ethoxymethyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one.
What is the SMILES notation for 4-[[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[[4-(ethoxymethyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one?
The canonical SMILES for 4-[[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[[4-(ethoxymethyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one is C=C1CCC(N2Cc3c(OCc4ccc(CN5CCC(C(F)(F)F)CC5)cc4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4ccc(CN5CCC(COCC)CC5)cc4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4ccc(CN5CCC(O)CC5)cc4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4ccc(CN5[C@H](C)CCC[C@@H]5C)cc4)cccc3C2=O)C(=O)N1.
What is the InChIKey of 4-[[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[[4-(ethoxymethyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one?
The InChIKey is UJFHVEWAENLIIR-SHUIRXDZSA-N. The full InChI is InChI=1S/C30H37N3O4.C29H35N3O3.C28H30F3N3O3.C27H31N3O4/c1-3-36-19-24-13-15-32(16-14-24)17-22-8-10-23(11-9-22)20-37-28-6-4-5-25-26(28)18-33(30(25)35)27-12-7-21(2)31-29(27)34;1-19-10-15-26(28(33)30-19)32-17-25-24(29(32)34)8-5-9-27(25)35-18-23-13-11-22(12-14-23)16-31-20(2)6-4-7-21(31)3;1-18-5-10-24(26(35)32-18)34-16-23-22(27(34)36)3-2-4-25(23)37-17-20-8-6-19(7-9-20)15-33-13-11-21(12-14-33)28(29,30)31;1-18-5-10-24(26(32)28-18)30-16-23-22(27(30)33)3-2-4-25(23)34-17-20-8-6-19(7-9-20)15-29-13-11-21(31)12-14-29/h4-6,8-11,24,27H,2-3,7,12-20H2,1H3,(H,31,34);5,8-9,11-14,20-21,26H,1,4,6-7,10,15-18H2,2-3H3,(H,30,33);2-4,6-9,21,24H,1,5,10-17H2,(H,32,35);2-4,6-9,21,24,31H,1,5,10-17H2,(H,28,32)/t;20-,21+,26?;;.
What are the key properties of 4-[[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[[4-(ethoxymethyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one?
4-[[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[[4-(ethoxymethyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one has a molecular weight of 1952.38 g/mol, XLogP of 16.80, 27 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[[4-(ethoxymethyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one is sourced from PubChem (CID 161107235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).