tert-butyl 4-[[4-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazine-1-carboxylate;4-[[4-[(4-tert-butylpiperidin-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-methylpiperidin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-(piperidin-1-ylmethyl)phenyl]methoxy]-3H-isoindol-1-one

C117H141N13O14 — CID 158381232

IUPACtert-butyl 4-[[4-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazine-1-carboxylate;4-[[4-[(4-tert-butylpiperidin-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-methylpiperidin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-(piperidin-1-ylmethyl)phenyl]methoxy]-3H-isoindol-1-one
SMILESC=C1CCC(N2Cc3c(OCc4ccc(CN5CCC(C(C)(C)C)CC5)cc4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4ccc(CN5CCC(C)CC5)cc4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4ccc(CN5CCCCC5)cc4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4ccc(CN5CCN(C(=O)OC(C)(C)C)CC5)cc4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C31H38N4O5.C31H39N3O3.C28H33N3O3.C27H31N3O3/c1-21-8-13-26(28(36)32-21)35-19-25-24(29(35)37)6-5-7-27(25)39-20-23-11-9-22(10-12-23)18-33-14-16-34(17-15-33)30(38)40-31(2,3)4;1-21-8-13-27(29(35)32-21)34-19-26-25(30(34)36)6-5-7-28(26)37-20-23-11-9-22(10-12-23)18-33-16-14-24(15-17-33)31(2,3)4;1-19-12-14-30(15-13-19)16-21-7-9-22(10-8-21)18-34-26-5-3-4-23-24(26)17-31(28(23)33)25-11-6-20(2)29-27(25)32;1-19-8-13-24(26(31)28-19)30-17-23-22(27(30)32)6-5-7-25(23)33-18-21-11-9-20(10-12-21)16-29-14-3-2-4-15-29/h5-7,9-12,26H,1,8,13-20H2,2-4H3,(H,32,36);5-7,9-12,24,27H,1,8,13-20H2,2-4H3,(H,32,35);3-5,7-10,19,25H,2,6,11-18H2,1H3,(H,29,32);5-7,9-12,24H,1-4,8,13-18H2,(H,28,31)
InChIKeyGVUVLSHOPHMNAL-UHFFFAOYSA-N
MW1953.49 g/mol
LogP17.58
Rot. Bonds24

About tert-butyl 4-[[4-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazine-1-carboxylate;4-[[4-[(4-tert-butylpiperidin-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-methylpiperidin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-(piperidin-1-ylmethyl)phenyl]methoxy]-3H-isoindol-1-one

tert-butyl 4-[[4-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazine-1-carboxylate;4-[[4-[(4-tert-butylpiperidin-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-methylpiperidin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-(piperidin-1-ylmethyl)phenyl]methoxy]-3H-isoindol-1-one (PubChem CID 158381232) has the molecular formula C117H141N13O14 and a molecular weight of 1953.49 g/mol. Its IUPAC name is tert-butyl 4-[[4-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazine-1-carboxylate;4-[[4-[(4-tert-butylpiperidin-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-methylpiperidin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-(piperidin-1-ylmethyl)phenyl]methoxy]-3H-isoindol-1-one.

Molecular Properties

Compound Nametert-butyl 4-[[4-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazine-1-carboxylate;4-[[4-[(4-tert-butylpiperidin-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-methylpiperidin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-(piperidin-1-ylmethyl)phenyl]methoxy]-3H-isoindol-1-one
PubChem CID158381232
Molecular FormulaC117H141N13O14
Molecular Weight1953.49 g/mol
Exact Mass1952.07
IUPAC Nametert-butyl 4-[[4-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazine-1-carboxylate;4-[[4-[(4-tert-butylpiperidin-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-methylpiperidin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-(piperidin-1-ylmethyl)phenyl]methoxy]-3H-isoindol-1-one
SMILESC=C1CCC(N2Cc3c(OCc4ccc(CN5CCC(C(C)(C)C)CC5)cc4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4ccc(CN5CCC(C)CC5)cc4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4ccc(CN5CCCCC5)cc4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4ccc(CN5CCN(C(=O)OC(C)(C)C)CC5)cc4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C31H38N4O5.C31H39N3O3.C28H33N3O3.C27H31N3O3/c1-21-8-13-26(28(36)32-21)35-19-25-24(29(35)37)6-5-7-27(25)39-20-23-11-9-22(10-12-23)18-33-14-16-34(17-15-33)30(38)40-31(2,3)4;1-21-8-13-27(29(35)32-21)34-19-26-25(30(34)36)6-5-7-28(26)37-20-23-11-9-22(10-12-23)18-33-16-14-24(15-17-33)31(2,3)4;1-19-12-14-30(15-13-19)16-21-7-9-22(10-8-21)18-34-26-5-3-4-23-24(26)17-31(28(23)33)25-11-6-20(2)29-27(25)32;1-19-8-13-24(26(31)28-19)30-17-23-22(27(30)32)6-5-7-25(23)33-18-21-11-9-20(10-12-21)16-29-14-3-2-4-15-29/h5-7,9-12,26H,1,8,13-20H2,2-4H3,(H,32,36);5-7,9-12,24,27H,1,8,13-20H2,2-4H3,(H,32,35);3-5,7-10,19,25H,2,6,11-18H2,1H3,(H,29,32);5-7,9-12,24H,1-4,8,13-18H2,(H,28,31)
InChIKeyGVUVLSHOPHMNAL-UHFFFAOYSA-N
XLogP17.58
TPSA277.06 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds24
Heavy Atoms144
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001953.49
LogP ≤ 517.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Analyze tert-butyl 4-[[4-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazine-1-carboxylate;4-[[4-[(4-tert-butylpiperidin-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-methylpiperidin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-(piperidin-1-ylmethyl)phenyl]methoxy]-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazine-1-carboxylate;4-[[4-[(4-tert-butylpiperidin-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-methylpiperidin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-(piperidin-1-ylmethyl)phenyl]methoxy]-3H-isoindol-1-one?
The IUPAC name of tert-butyl 4-[[4-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazine-1-carboxylate;4-[[4-[(4-tert-butylpiperidin-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-methylpiperidin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-(piperidin-1-ylmethyl)phenyl]methoxy]-3H-isoindol-1-one (CID 158381232) is tert-butyl 4-[[4-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazine-1-carboxylate;4-[[4-[(4-tert-butylpiperidin-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-methylpiperidin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-(piperidin-1-ylmethyl)phenyl]methoxy]-3H-isoindol-1-one.
What is the SMILES notation for tert-butyl 4-[[4-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazine-1-carboxylate;4-[[4-[(4-tert-butylpiperidin-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-methylpiperidin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-(piperidin-1-ylmethyl)phenyl]methoxy]-3H-isoindol-1-one?
The canonical SMILES for tert-butyl 4-[[4-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazine-1-carboxylate;4-[[4-[(4-tert-butylpiperidin-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-methylpiperidin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-(piperidin-1-ylmethyl)phenyl]methoxy]-3H-isoindol-1-one is C=C1CCC(N2Cc3c(OCc4ccc(CN5CCC(C(C)(C)C)CC5)cc4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4ccc(CN5CCC(C)CC5)cc4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4ccc(CN5CCCCC5)cc4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4ccc(CN5CCN(C(=O)OC(C)(C)C)CC5)cc4)cccc3C2=O)C(=O)N1.
What is the InChIKey of tert-butyl 4-[[4-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazine-1-carboxylate;4-[[4-[(4-tert-butylpiperidin-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-methylpiperidin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-(piperidin-1-ylmethyl)phenyl]methoxy]-3H-isoindol-1-one?
The InChIKey is GVUVLSHOPHMNAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O5.C31H39N3O3.C28H33N3O3.C27H31N3O3/c1-21-8-13-26(28(36)32-21)35-19-25-24(29(35)37)6-5-7-27(25)39-20-23-11-9-22(10-12-23)18-33-14-16-34(17-15-33)30(38)40-31(2,3)4;1-21-8-13-27(29(35)32-21)34-19-26-25(30(34)36)6-5-7-28(26)37-20-23-11-9-22(10-12-23)18-33-16-14-24(15-17-33)31(2,3)4;1-19-12-14-30(15-13-19)16-21-7-9-22(10-8-21)18-34-26-5-3-4-23-24(26)17-31(28(23)33)25-11-6-20(2)29-27(25)32;1-19-8-13-24(26(31)28-19)30-17-23-22(27(30)32)6-5-7-25(23)33-18-21-11-9-20(10-12-21)16-29-14-3-2-4-15-29/h5-7,9-12,26H,1,8,13-20H2,2-4H3,(H,32,36);5-7,9-12,24,27H,1,8,13-20H2,2-4H3,(H,32,35);3-5,7-10,19,25H,2,6,11-18H2,1H3,(H,29,32);5-7,9-12,24H,1-4,8,13-18H2,(H,28,31).
What are the key properties of tert-butyl 4-[[4-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazine-1-carboxylate;4-[[4-[(4-tert-butylpiperidin-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-methylpiperidin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-(piperidin-1-ylmethyl)phenyl]methoxy]-3H-isoindol-1-one?
tert-butyl 4-[[4-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazine-1-carboxylate;4-[[4-[(4-tert-butylpiperidin-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-methylpiperidin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-(piperidin-1-ylmethyl)phenyl]methoxy]-3H-isoindol-1-one has a molecular weight of 1953.49 g/mol, XLogP of 17.58, 24 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazine-1-carboxylate;4-[[4-[(4-tert-butylpiperidin-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-methylpiperidin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-(piperidin-1-ylmethyl)phenyl]methoxy]-3H-isoindol-1-one is sourced from PubChem (CID 158381232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).