3-[6-[6-(1H-imidazol-2-ylmethylamino)hexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C23H29N5O4 — CID 156792169

IUPAC3-[6-[6-(1H-imidazol-2-ylmethylamino)hexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(OCCCCCCNCc4ncc[nH]4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C23H29N5O4/c29-21-8-7-19(22(30)27-21)28-15-16-13-17(5-6-18(16)23(28)31)32-12-4-2-1-3-9-24-14-20-25-10-11-26-20/h5-6,10-11,13,19,24H,1-4,7-9,12,14-15H2,(H,25,26)(H,27,29,30)
InChIKeyFETYEXJZRHOHRK-UHFFFAOYSA-N
MW439.52 g/mol
LogP1.90
Rot. Bonds11

About 3-[6-[6-(1H-imidazol-2-ylmethylamino)hexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[6-(1H-imidazol-2-ylmethylamino)hexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 156792169) has the molecular formula C23H29N5O4 and a molecular weight of 439.52 g/mol. Its IUPAC name is 3-[6-[6-(1H-imidazol-2-ylmethylamino)hexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[6-(1H-imidazol-2-ylmethylamino)hexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID156792169
Molecular FormulaC23H29N5O4
Molecular Weight439.52 g/mol
Exact Mass439.22
IUPAC Name3-[6-[6-(1H-imidazol-2-ylmethylamino)hexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(OCCCCCCNCc4ncc[nH]4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C23H29N5O4/c29-21-8-7-19(22(30)27-21)28-15-16-13-17(5-6-18(16)23(28)31)32-12-4-2-1-3-9-24-14-20-25-10-11-26-20/h5-6,10-11,13,19,24H,1-4,7-9,12,14-15H2,(H,25,26)(H,27,29,30)
InChIKeyFETYEXJZRHOHRK-UHFFFAOYSA-N
XLogP1.90
TPSA116.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[6-[6-(1H-imidazol-2-ylmethylamino)hexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Related Compounds

3-[6-[6-[[6-(diethylamino)-3-pyridinyl]methylamino]hexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156791926
3-[6-[6-[(1-cyclohexylpyrazol-4-yl)methylamino]hexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156792048
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
ethane;3-[6-[4-(methylamino)butoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2-methylpropyl formate
CID 171072812
3-[6-(2-bromoethoxy)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167272836
N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]hexyl]-3-methylbutanamide
CID 174200047
3-[6-[6-[[2-(2-morpholin-4-ylethoxy)phenyl]methylamino]hexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156792001
3-[6-[2-[2-(3-hydroxypropoxy)ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 165380108
benzyl N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]pentyl]carbamate
CID 156512176
3-[3-oxo-6-(2-piperidin-1-ylethoxy)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166875832
N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]hexyl]-1-propan-2-ylpyrazole-4-carboxamide
CID 156792138
3-[6-[2-[(2R)-1-ethylpyrrolidin-2-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 175297198

Frequently Asked Questions

What is the IUPAC name of 3-[6-[6-(1H-imidazol-2-ylmethylamino)hexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[6-(1H-imidazol-2-ylmethylamino)hexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 156792169) is 3-[6-[6-(1H-imidazol-2-ylmethylamino)hexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[6-(1H-imidazol-2-ylmethylamino)hexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[6-(1H-imidazol-2-ylmethylamino)hexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(OCCCCCCNCc4ncc[nH]4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[6-[6-(1H-imidazol-2-ylmethylamino)hexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is FETYEXJZRHOHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O4/c29-21-8-7-19(22(30)27-21)28-15-16-13-17(5-6-18(16)23(28)31)32-12-4-2-1-3-9-24-14-20-25-10-11-26-20/h5-6,10-11,13,19,24H,1-4,7-9,12,14-15H2,(H,25,26)(H,27,29,30).
What are the key properties of 3-[6-[6-(1H-imidazol-2-ylmethylamino)hexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[6-(1H-imidazol-2-ylmethylamino)hexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 439.52 g/mol, XLogP of 1.90, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[6-(1H-imidazol-2-ylmethylamino)hexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 156792169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).