N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]hexyl]-N'-[4-(1H-indol-5-ylcarbamoylamino)phenyl]-2-methylbutanediamide

C39H43N7O7 — CID 174318644

IUPACN-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]hexyl]-N'-[4-(1H-indol-5-ylcarbamoylamino)phenyl]-2-methylbutanediamide
SMILESCC(CC(=O)Nc1ccc(NC(=O)Nc2ccc3[nH]ccc3c2)cc1)C(=O)NCCCCCCOc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C39H43N7O7/c1-24(20-35(48)42-27-6-8-28(9-7-27)43-39(52)44-29-10-13-32-25(21-29)16-18-40-32)36(49)41-17-4-2-3-5-19-53-30-11-12-31-26(22-30)23-46(38(31)51)33-14-15-34(47)45-37(33)50/h6-13,16,18,21-22,24,33,40H,2-5,14-15,17,19-20,23H2,1H3,(H,41,49)(H,42,48)(H2,43,44,52)(H,45,47,50)
InChIKeyPUSJQUHITDUGIL-UHFFFAOYSA-N
MW721.82 g/mol
LogP5.29
Rot. Bonds15

About N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]hexyl]-N'-[4-(1H-indol-5-ylcarbamoylamino)phenyl]-2-methylbutanediamide

N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]hexyl]-N'-[4-(1H-indol-5-ylcarbamoylamino)phenyl]-2-methylbutanediamide (PubChem CID 174318644) has the molecular formula C39H43N7O7 and a molecular weight of 721.82 g/mol. Its IUPAC name is N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]hexyl]-N'-[4-(1H-indol-5-ylcarbamoylamino)phenyl]-2-methylbutanediamide.

Molecular Properties

Compound NameN-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]hexyl]-N'-[4-(1H-indol-5-ylcarbamoylamino)phenyl]-2-methylbutanediamide
PubChem CID174318644
Molecular FormulaC39H43N7O7
Molecular Weight721.82 g/mol
Exact Mass721.32
IUPAC NameN-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]hexyl]-N'-[4-(1H-indol-5-ylcarbamoylamino)phenyl]-2-methylbutanediamide
SMILESCC(CC(=O)Nc1ccc(NC(=O)Nc2ccc3[nH]ccc3c2)cc1)C(=O)NCCCCCCOc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C39H43N7O7/c1-24(20-35(48)42-27-6-8-28(9-7-27)43-39(52)44-29-10-13-32-25(21-29)16-18-40-32)36(49)41-17-4-2-3-5-19-53-30-11-12-31-26(22-30)23-46(38(31)51)33-14-15-34(47)45-37(33)50/h6-13,16,18,21-22,24,33,40H,2-5,14-15,17,19-20,23H2,1H3,(H,41,49)(H,42,48)(H2,43,44,52)(H,45,47,50)
InChIKeyPUSJQUHITDUGIL-UHFFFAOYSA-N
XLogP5.29
TPSA190.83 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500721.82
LogP ≤ 55.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]hexyl]-N'-[4-(1H-indol-5-ylcarbamoylamino)phenyl]-2-methylbutanediamide with MolForge

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Related Compounds

N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]hexyl]-3-methylbutanamide
CID 174200047
(E)-N-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypropyl]-N'-[4-(1H-indol-5-ylcarbamoylamino)phenyl]but-2-enediamide
CID 171106499
N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]hexyl]bicyclo[1.1.1]pentane-1-carboxamide
CID 156792030
2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]-N-phenylacetamide
CID 166426637
N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]hexyl]-1-propan-2-ylpyrazole-4-carboxamide
CID 156792138
2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]-N-[2-(3-methylbutoxy)ethyl]acetamide
CID 166910030
benzyl N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]pentyl]carbamate
CID 156512176
3-[6-[6-(1H-imidazol-2-ylmethylamino)hexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156792169
ethane;3-[6-[4-(methylamino)butoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2-methylpropyl formate
CID 171072812
2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]-N-(3-sulfamoylphenyl)acetamide
CID 166426639
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2-(7-methoxynaphthalen-1-yl)acetamide
CID 171088389
2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 167878585

Frequently Asked Questions

What is the IUPAC name of N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]hexyl]-N'-[4-(1H-indol-5-ylcarbamoylamino)phenyl]-2-methylbutanediamide?
The IUPAC name of N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]hexyl]-N'-[4-(1H-indol-5-ylcarbamoylamino)phenyl]-2-methylbutanediamide (CID 174318644) is N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]hexyl]-N'-[4-(1H-indol-5-ylcarbamoylamino)phenyl]-2-methylbutanediamide.
What is the SMILES notation for N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]hexyl]-N'-[4-(1H-indol-5-ylcarbamoylamino)phenyl]-2-methylbutanediamide?
The canonical SMILES for N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]hexyl]-N'-[4-(1H-indol-5-ylcarbamoylamino)phenyl]-2-methylbutanediamide is CC(CC(=O)Nc1ccc(NC(=O)Nc2ccc3[nH]ccc3c2)cc1)C(=O)NCCCCCCOc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]hexyl]-N'-[4-(1H-indol-5-ylcarbamoylamino)phenyl]-2-methylbutanediamide?
The InChIKey is PUSJQUHITDUGIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43N7O7/c1-24(20-35(48)42-27-6-8-28(9-7-27)43-39(52)44-29-10-13-32-25(21-29)16-18-40-32)36(49)41-17-4-2-3-5-19-53-30-11-12-31-26(22-30)23-46(38(31)51)33-14-15-34(47)45-37(33)50/h6-13,16,18,21-22,24,33,40H,2-5,14-15,17,19-20,23H2,1H3,(H,41,49)(H,42,48)(H2,43,44,52)(H,45,47,50).
What are the key properties of N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]hexyl]-N'-[4-(1H-indol-5-ylcarbamoylamino)phenyl]-2-methylbutanediamide?
N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]hexyl]-N'-[4-(1H-indol-5-ylcarbamoylamino)phenyl]-2-methylbutanediamide has a molecular weight of 721.82 g/mol, XLogP of 5.29, 15 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]hexyl]-N'-[4-(1H-indol-5-ylcarbamoylamino)phenyl]-2-methylbutanediamide is sourced from PubChem (CID 174318644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).