4-[[1-[6-[(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)oxy]hexanoyl]-4-[tris(4-methoxyphenyl)methoxymethyl]piperidin-4-yl]methoxy]-4-oxobutanoate;triethylazanium

C53H69N3O13 — CID 140837341

IUPAC4-[[1-[6-[(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)oxy]hexanoyl]-4-[tris(4-methoxyphenyl)methoxymethyl]piperidin-4-yl]methoxy]-4-oxobutanoate;triethylazanium
SMILESCC[NH+](CC)CC.COc1ccc(C(OCC2(COC(=O)CCC(=O)[O-])CCN(C(=O)CCCCCON3C(=O)C4C5C=CC(O5)C4C3=O)CC2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C47H54N2O13.C6H15N/c1-56-34-14-8-31(9-15-34)47(32-10-16-35(57-2)17-11-32,33-12-18-36(58-3)19-13-33)60-30-46(29-59-41(53)23-22-40(51)52)24-26-48(27-25-46)39(50)7-5-4-6-28-61-49-44(54)42-37-20-21-38(62-37)43(42)45(49)55;1-4-7(5-2)6-3/h8-21,37-38,42-43H,4-7,22-30H2,1-3H3,(H,51,52);4-6H2,1-3H3
InChIKeyWZVQDZVBZVAMJF-UHFFFAOYSA-N
MW956.14 g/mol
LogP4.06
Rot. Bonds24

About 4-[[1-[6-[(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)oxy]hexanoyl]-4-[tris(4-methoxyphenyl)methoxymethyl]piperidin-4-yl]methoxy]-4-oxobutanoate;triethylazanium

4-[[1-[6-[(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)oxy]hexanoyl]-4-[tris(4-methoxyphenyl)methoxymethyl]piperidin-4-yl]methoxy]-4-oxobutanoate;triethylazanium (PubChem CID 140837341) has the molecular formula C53H69N3O13 and a molecular weight of 956.14 g/mol. Its IUPAC name is 4-[[1-[6-[(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)oxy]hexanoyl]-4-[tris(4-methoxyphenyl)methoxymethyl]piperidin-4-yl]methoxy]-4-oxobutanoate;triethylazanium.

Molecular Properties

Compound Name4-[[1-[6-[(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)oxy]hexanoyl]-4-[tris(4-methoxyphenyl)methoxymethyl]piperidin-4-yl]methoxy]-4-oxobutanoate;triethylazanium
PubChem CID140837341
Molecular FormulaC53H69N3O13
Molecular Weight956.14 g/mol
Exact Mass955.48
IUPAC Name4-[[1-[6-[(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)oxy]hexanoyl]-4-[tris(4-methoxyphenyl)methoxymethyl]piperidin-4-yl]methoxy]-4-oxobutanoate;triethylazanium
SMILESCC[NH+](CC)CC.COc1ccc(C(OCC2(COC(=O)CCC(=O)[O-])CCN(C(=O)CCCCCON3C(=O)C4C5C=CC(O5)C4C3=O)CC2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C47H54N2O13.C6H15N/c1-56-34-14-8-31(9-15-34)47(32-10-16-35(57-2)17-11-32,33-12-18-36(58-3)19-13-33)60-30-46(29-59-41(53)23-22-40(51)52)24-26-48(27-25-46)39(50)7-5-4-6-28-61-49-44(54)42-37-20-21-38(62-37)43(42)45(49)55;1-4-7(5-2)6-3/h8-21,37-38,42-43H,4-7,22-30H2,1-3H3,(H,51,52);4-6H2,1-3H3
InChIKeyWZVQDZVBZVAMJF-UHFFFAOYSA-N
XLogP4.06
TPSA183.94 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500956.14
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 4-[[1-[6-[(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)oxy]hexanoyl]-4-[tris(4-methoxyphenyl)methoxymethyl]piperidin-4-yl]methoxy]-4-oxobutanoate;triethylazanium with MolForge

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Related Compounds

4-[[1-[6-[[2-[2-[(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)oxy]ethoxy]acetyl]amino]hexanoyl]-4-[tris(4-methoxyphenyl)methoxymethyl]piperidin-4-yl]methoxy]-4-oxobutanoate;triethylazanium
CID 140837393
N-[6-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(hydroxymethyl)piperidin-1-yl]-6-oxohexyl]-4-[[4-(dimethylamino)phenyl]diazenyl]benzamide
CID 140837400
4-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-pentoxyoxolan-3-yl]oxy-4-oxobutanoate;triethylazanium
CID 172642419
2-bicyclo[2.2.1]hept-5-enyl-[4-(hydroxymethyl)-4-[tris(4-methoxyphenyl)methoxymethyl]piperidin-1-yl]methanone
CID 140837318
[6'-(2,2-dimethylpropanoyloxy)-5-[[6-[4-(hydroxymethyl)-4-[tris(4-methoxyphenyl)methoxymethyl]piperidin-1-yl]-6-oxohexyl]carbamoyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate
CID 140837446
10-[(2S,6S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-(hydroxymethyl)morpholin-4-yl]-10-oxodecanoic acid
CID 176754703
[6-[[6-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(hydroxymethyl)piperidin-1-yl]-6-oxohexyl]carbamoyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate
CID 140837463
12-[bis(4-methoxyphenyl)-phenylmethoxy]dodecanamide
CID 141366713
4-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-(6-hydroxyhexanoyl)pyrrolidin-3-yl]oxy-4-oxobutanoic acid
CID 145481231
[1-[3-(dimethylamino)propanoyl]-4-(dodecanoyloxymethyl)piperidin-4-yl]methyl dodecanoate
CID 166979757
4-(4-methoxyphenyl)-8-octanoyl-1-thia-4,8-diazaspiro[4.5]decan-3-one
CID 46112894
[5-[[6-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]piperidin-1-yl]-6-oxohexyl]carbamoyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate
CID 140837385

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[6-[(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)oxy]hexanoyl]-4-[tris(4-methoxyphenyl)methoxymethyl]piperidin-4-yl]methoxy]-4-oxobutanoate;triethylazanium?
The IUPAC name of 4-[[1-[6-[(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)oxy]hexanoyl]-4-[tris(4-methoxyphenyl)methoxymethyl]piperidin-4-yl]methoxy]-4-oxobutanoate;triethylazanium (CID 140837341) is 4-[[1-[6-[(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)oxy]hexanoyl]-4-[tris(4-methoxyphenyl)methoxymethyl]piperidin-4-yl]methoxy]-4-oxobutanoate;triethylazanium.
What is the SMILES notation for 4-[[1-[6-[(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)oxy]hexanoyl]-4-[tris(4-methoxyphenyl)methoxymethyl]piperidin-4-yl]methoxy]-4-oxobutanoate;triethylazanium?
The canonical SMILES for 4-[[1-[6-[(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)oxy]hexanoyl]-4-[tris(4-methoxyphenyl)methoxymethyl]piperidin-4-yl]methoxy]-4-oxobutanoate;triethylazanium is CC[NH+](CC)CC.COc1ccc(C(OCC2(COC(=O)CCC(=O)[O-])CCN(C(=O)CCCCCON3C(=O)C4C5C=CC(O5)C4C3=O)CC2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 4-[[1-[6-[(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)oxy]hexanoyl]-4-[tris(4-methoxyphenyl)methoxymethyl]piperidin-4-yl]methoxy]-4-oxobutanoate;triethylazanium?
The InChIKey is WZVQDZVBZVAMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H54N2O13.C6H15N/c1-56-34-14-8-31(9-15-34)47(32-10-16-35(57-2)17-11-32,33-12-18-36(58-3)19-13-33)60-30-46(29-59-41(53)23-22-40(51)52)24-26-48(27-25-46)39(50)7-5-4-6-28-61-49-44(54)42-37-20-21-38(62-37)43(42)45(49)55;1-4-7(5-2)6-3/h8-21,37-38,42-43H,4-7,22-30H2,1-3H3,(H,51,52);4-6H2,1-3H3.
What are the key properties of 4-[[1-[6-[(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)oxy]hexanoyl]-4-[tris(4-methoxyphenyl)methoxymethyl]piperidin-4-yl]methoxy]-4-oxobutanoate;triethylazanium?
4-[[1-[6-[(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)oxy]hexanoyl]-4-[tris(4-methoxyphenyl)methoxymethyl]piperidin-4-yl]methoxy]-4-oxobutanoate;triethylazanium has a molecular weight of 956.14 g/mol, XLogP of 4.06, 24 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[6-[(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)oxy]hexanoyl]-4-[tris(4-methoxyphenyl)methoxymethyl]piperidin-4-yl]methoxy]-4-oxobutanoate;triethylazanium is sourced from PubChem (CID 140837341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).