3-[6-[(hydroxyamino)methyl]-7-[[2-methoxy-4-(methylamino)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C23H26N4O6 — CID 172602315

IUPAC3-[6-[(hydroxyamino)methyl]-7-[[2-methoxy-4-(methylamino)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCNc1ccc(COc2c(CNO)ccc3c2CN(C2CCC(=O)NC2=O)C3=O)c(OC)c1
InChIInChI=1S/C23H26N4O6/c1-24-15-5-3-14(19(9-15)32-2)12-33-21-13(10-25-31)4-6-16-17(21)11-27(23(16)30)18-7-8-20(28)26-22(18)29/h3-6,9,18,24-25,31H,7-8,10-12H2,1-2H3,(H,26,28,29)
InChIKeyLBLGVJBWMWIFGO-UHFFFAOYSA-N
MW454.48 g/mol
LogP1.56
Rot. Bonds8

About 3-[6-[(hydroxyamino)methyl]-7-[[2-methoxy-4-(methylamino)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[(hydroxyamino)methyl]-7-[[2-methoxy-4-(methylamino)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 172602315) has the molecular formula C23H26N4O6 and a molecular weight of 454.48 g/mol. Its IUPAC name is 3-[6-[(hydroxyamino)methyl]-7-[[2-methoxy-4-(methylamino)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[(hydroxyamino)methyl]-7-[[2-methoxy-4-(methylamino)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID172602315
Molecular FormulaC23H26N4O6
Molecular Weight454.48 g/mol
Exact Mass454.19
IUPAC Name3-[6-[(hydroxyamino)methyl]-7-[[2-methoxy-4-(methylamino)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCNc1ccc(COc2c(CNO)ccc3c2CN(C2CCC(=O)NC2=O)C3=O)c(OC)c1
InChIInChI=1S/C23H26N4O6/c1-24-15-5-3-14(19(9-15)32-2)12-33-21-13(10-25-31)4-6-16-17(21)11-27(23(16)30)18-7-8-20(28)26-22(18)29/h3-6,9,18,24-25,31H,7-8,10-12H2,1-2H3,(H,26,28,29)
InChIKeyLBLGVJBWMWIFGO-UHFFFAOYSA-N
XLogP1.56
TPSA129.23 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 51.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-[7-[[2-fluoro-5-(methylamino)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 121314557
N-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]-3,4-dimethoxybenzamide
CID 177262422
[2-(2,6-dioxopiperidin-3-yl)-7-methoxy-3-oxo-1H-isoindol-5-yl]methyl N-(4-cyclobutylphenyl)carbamate
CID 166074243
(3R)-3-deuterio-3-[7-[[2-fluoro-5-(methylamino)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(3S)-3-deuterio-3-[7-[[2-fluoro-5-(methylamino)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-deuterio-3-[7-[[2-fluoro-5-(methylamino)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(3R)-3-[7-[[2-fluoro-5-(methylamino)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(3S)-3-[7-[[2-fluoro-5-(methylamino)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[7-[[2-fluoro-5-(methylamino)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 160712094
3-[6-[(3-methoxynaphthalen-2-yl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166819511
3-[7-[(3-methoxyphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 53354514
3-[6-[(6,7-dimethoxynaphthalen-2-yl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166819432
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2-(7-methoxynaphthalen-1-yl)acetamide
CID 171088389
[2-(2,6-dioxopiperidin-3-yl)-7-methoxy-3-oxo-1H-isoindol-5-yl]methyl N-(5-methyl-6-phenyl-3-pyridinyl)carbamate
CID 166074291
3-[6-[[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 168872050
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-6-methoxynaphthalene-2-carboxamide
CID 166819388
3-[7-[(iodoamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162724516

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(hydroxyamino)methyl]-7-[[2-methoxy-4-(methylamino)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[(hydroxyamino)methyl]-7-[[2-methoxy-4-(methylamino)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 172602315) is 3-[6-[(hydroxyamino)methyl]-7-[[2-methoxy-4-(methylamino)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[(hydroxyamino)methyl]-7-[[2-methoxy-4-(methylamino)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[(hydroxyamino)methyl]-7-[[2-methoxy-4-(methylamino)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CNc1ccc(COc2c(CNO)ccc3c2CN(C2CCC(=O)NC2=O)C3=O)c(OC)c1.
What is the InChIKey of 3-[6-[(hydroxyamino)methyl]-7-[[2-methoxy-4-(methylamino)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is LBLGVJBWMWIFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O6/c1-24-15-5-3-14(19(9-15)32-2)12-33-21-13(10-25-31)4-6-16-17(21)11-27(23(16)30)18-7-8-20(28)26-22(18)29/h3-6,9,18,24-25,31H,7-8,10-12H2,1-2H3,(H,26,28,29).
What are the key properties of 3-[6-[(hydroxyamino)methyl]-7-[[2-methoxy-4-(methylamino)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[(hydroxyamino)methyl]-7-[[2-methoxy-4-(methylamino)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 454.48 g/mol, XLogP of 1.56, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(hydroxyamino)methyl]-7-[[2-methoxy-4-(methylamino)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 172602315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).