tert-butyl 5-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]-1,3-dihydroisoindole-2-carboxylate;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-(phenoxymethyl)phenyl]methoxy]-3H-isoindol-1-one

C56H57N5O9 — CID 157201000

IUPACtert-butyl 5-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]-1,3-dihydroisoindole-2-carboxylate;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-(phenoxymethyl)phenyl]methoxy]-3H-isoindol-1-one
SMILESC=C1CCC(N2Cc3c(OCc4ccc(COc5ccccc5)cc4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4ccc5c(c4)CN(C(=O)OC(C)(C)C)C5)cccc3C2=O)C(=O)N1
InChIInChI=1S/C28H31N3O5.C28H26N2O4/c1-17-8-11-23(25(32)29-17)31-15-22-21(26(31)33)6-5-7-24(22)35-16-18-9-10-19-13-30(14-20(19)12-18)27(34)36-28(2,3)4;1-19-10-15-25(27(31)29-19)30-16-24-23(28(30)32)8-5-9-26(24)34-18-21-13-11-20(12-14-21)17-33-22-6-3-2-4-7-22/h5-7,9-10,12,23H,1,8,11,13-16H2,2-4H3,(H,29,32);2-9,11-14,25H,1,10,15-18H2,(H,29,31)
InChIKeyAQUHNSPHBWITFK-UHFFFAOYSA-N
MW944.10 g/mol
LogP8.86
Rot. Bonds11

About tert-butyl 5-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]-1,3-dihydroisoindole-2-carboxylate;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-(phenoxymethyl)phenyl]methoxy]-3H-isoindol-1-one

tert-butyl 5-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]-1,3-dihydroisoindole-2-carboxylate;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-(phenoxymethyl)phenyl]methoxy]-3H-isoindol-1-one (PubChem CID 157201000) has the molecular formula C56H57N5O9 and a molecular weight of 944.10 g/mol. Its IUPAC name is tert-butyl 5-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]-1,3-dihydroisoindole-2-carboxylate;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-(phenoxymethyl)phenyl]methoxy]-3H-isoindol-1-one.

Molecular Properties

Compound Nametert-butyl 5-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]-1,3-dihydroisoindole-2-carboxylate;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-(phenoxymethyl)phenyl]methoxy]-3H-isoindol-1-one
PubChem CID157201000
Molecular FormulaC56H57N5O9
Molecular Weight944.10 g/mol
Exact Mass943.42
IUPAC Nametert-butyl 5-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]-1,3-dihydroisoindole-2-carboxylate;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-(phenoxymethyl)phenyl]methoxy]-3H-isoindol-1-one
SMILESC=C1CCC(N2Cc3c(OCc4ccc(COc5ccccc5)cc4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4ccc5c(c4)CN(C(=O)OC(C)(C)C)C5)cccc3C2=O)C(=O)N1
InChIInChI=1S/C28H31N3O5.C28H26N2O4/c1-17-8-11-23(25(32)29-17)31-15-22-21(26(31)33)6-5-7-24(22)35-16-18-9-10-19-13-30(14-20(19)12-18)27(34)36-28(2,3)4;1-19-10-15-25(27(31)29-19)30-16-24-23(28(30)32)8-5-9-26(24)34-18-21-13-11-20(12-14-21)17-33-22-6-3-2-4-7-22/h5-7,9-10,12,23H,1,8,11,13-16H2,2-4H3,(H,29,32);2-9,11-14,25H,1,10,15-18H2,(H,29,31)
InChIKeyAQUHNSPHBWITFK-UHFFFAOYSA-N
XLogP8.86
TPSA156.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500944.10
LogP ≤ 58.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl 5-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]-1,3-dihydroisoindole-2-carboxylate;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-(phenoxymethyl)phenyl]methoxy]-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]-1,3-dihydroisoindole-2-carboxylate;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-(phenoxymethyl)phenyl]methoxy]-3H-isoindol-1-one?
The IUPAC name of tert-butyl 5-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]-1,3-dihydroisoindole-2-carboxylate;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-(phenoxymethyl)phenyl]methoxy]-3H-isoindol-1-one (CID 157201000) is tert-butyl 5-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]-1,3-dihydroisoindole-2-carboxylate;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-(phenoxymethyl)phenyl]methoxy]-3H-isoindol-1-one.
What is the SMILES notation for tert-butyl 5-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]-1,3-dihydroisoindole-2-carboxylate;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-(phenoxymethyl)phenyl]methoxy]-3H-isoindol-1-one?
The canonical SMILES for tert-butyl 5-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]-1,3-dihydroisoindole-2-carboxylate;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-(phenoxymethyl)phenyl]methoxy]-3H-isoindol-1-one is C=C1CCC(N2Cc3c(OCc4ccc(COc5ccccc5)cc4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4ccc5c(c4)CN(C(=O)OC(C)(C)C)C5)cccc3C2=O)C(=O)N1.
What is the InChIKey of tert-butyl 5-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]-1,3-dihydroisoindole-2-carboxylate;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-(phenoxymethyl)phenyl]methoxy]-3H-isoindol-1-one?
The InChIKey is AQUHNSPHBWITFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O5.C28H26N2O4/c1-17-8-11-23(25(32)29-17)31-15-22-21(26(31)33)6-5-7-24(22)35-16-18-9-10-19-13-30(14-20(19)12-18)27(34)36-28(2,3)4;1-19-10-15-25(27(31)29-19)30-16-24-23(28(30)32)8-5-9-26(24)34-18-21-13-11-20(12-14-21)17-33-22-6-3-2-4-7-22/h5-7,9-10,12,23H,1,8,11,13-16H2,2-4H3,(H,29,32);2-9,11-14,25H,1,10,15-18H2,(H,29,31).
What are the key properties of tert-butyl 5-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]-1,3-dihydroisoindole-2-carboxylate;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-(phenoxymethyl)phenyl]methoxy]-3H-isoindol-1-one?
tert-butyl 5-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]-1,3-dihydroisoindole-2-carboxylate;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-(phenoxymethyl)phenyl]methoxy]-3H-isoindol-1-one has a molecular weight of 944.10 g/mol, XLogP of 8.86, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]-1,3-dihydroisoindole-2-carboxylate;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-(phenoxymethyl)phenyl]methoxy]-3H-isoindol-1-one is sourced from PubChem (CID 157201000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).