3-[7-[[2-hydroxy-4-(4-hydroxyphenyl)-6-oxocyclohexen-1-yl]methylideneamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C26H23N3O6 — CID 146438214

IUPAC3-[7-[[2-hydroxy-4-(4-hydroxyphenyl)-6-oxocyclohexen-1-yl]methylideneamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(/N=C/C4=C(O)CC(c5ccc(O)cc5)CC4=O)cccc3C2=O)C(=O)N1
InChIInChI=1S/C26H23N3O6/c30-16-6-4-14(5-7-16)15-10-22(31)18(23(32)11-15)12-27-20-3-1-2-17-19(20)13-29(26(17)35)21-8-9-24(33)28-25(21)34/h1-7,12,15,21,30-31H,8-11,13H2,(H,28,33,34)/b27-12+
InChIKeyQNEJICNCEONQOB-KKMKTNMSSA-N
MW473.49 g/mol
LogP2.81
Rot. Bonds4

About 3-[7-[[2-hydroxy-4-(4-hydroxyphenyl)-6-oxocyclohexen-1-yl]methylideneamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[[2-hydroxy-4-(4-hydroxyphenyl)-6-oxocyclohexen-1-yl]methylideneamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 146438214) has the molecular formula C26H23N3O6 and a molecular weight of 473.49 g/mol. Its IUPAC name is 3-[7-[[2-hydroxy-4-(4-hydroxyphenyl)-6-oxocyclohexen-1-yl]methylideneamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[[2-hydroxy-4-(4-hydroxyphenyl)-6-oxocyclohexen-1-yl]methylideneamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID146438214
Molecular FormulaC26H23N3O6
Molecular Weight473.49 g/mol
Exact Mass473.16
IUPAC Name3-[7-[[2-hydroxy-4-(4-hydroxyphenyl)-6-oxocyclohexen-1-yl]methylideneamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(/N=C/C4=C(O)CC(c5ccc(O)cc5)CC4=O)cccc3C2=O)C(=O)N1
InChIInChI=1S/C26H23N3O6/c30-16-6-4-14(5-7-16)15-10-22(31)18(23(32)11-15)12-27-20-3-1-2-17-19(20)13-29(26(17)35)21-8-9-24(33)28-25(21)34/h1-7,12,15,21,30-31H,8-11,13H2,(H,28,33,34)/b27-12+
InChIKeyQNEJICNCEONQOB-KKMKTNMSSA-N
XLogP2.81
TPSA136.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.49
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[7-[[2-hydroxy-6-oxo-4-[2-(2-oxopropyl)phenyl]cyclohexen-1-yl]methylideneamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 158175892
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4-[(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)methylideneamino]-3-methylbenzamide
CID 146438123
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)methylideneamino]acetamide
CID 146438189
(2S)-7-(2,6-dioxo-4-phenylcyclohexylidene)-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)methylideneamino]heptanamide
CID 160927806
(3S)-3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 12044976
2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]acetamide
CID 154689467
3-(7-cyclopentyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 146601936
3-[7-[(iodoamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162724516
3-[7-[(4-hydroxy-3,5-dimethoxyphenyl)diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154722039
(3S)-3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;3,5-dihydroxybenzoic acid
CID 139147305
4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynoic acid
CID 167273690
2-[4-[2-[[4-(2-bromophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]ethyl]piperazin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide
CID 146438246

Frequently Asked Questions

What is the IUPAC name of 3-[7-[[2-hydroxy-4-(4-hydroxyphenyl)-6-oxocyclohexen-1-yl]methylideneamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[[2-hydroxy-4-(4-hydroxyphenyl)-6-oxocyclohexen-1-yl]methylideneamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 146438214) is 3-[7-[[2-hydroxy-4-(4-hydroxyphenyl)-6-oxocyclohexen-1-yl]methylideneamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[[2-hydroxy-4-(4-hydroxyphenyl)-6-oxocyclohexen-1-yl]methylideneamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[[2-hydroxy-4-(4-hydroxyphenyl)-6-oxocyclohexen-1-yl]methylideneamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(/N=C/C4=C(O)CC(c5ccc(O)cc5)CC4=O)cccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[7-[[2-hydroxy-4-(4-hydroxyphenyl)-6-oxocyclohexen-1-yl]methylideneamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is QNEJICNCEONQOB-KKMKTNMSSA-N. The full InChI is InChI=1S/C26H23N3O6/c30-16-6-4-14(5-7-16)15-10-22(31)18(23(32)11-15)12-27-20-3-1-2-17-19(20)13-29(26(17)35)21-8-9-24(33)28-25(21)34/h1-7,12,15,21,30-31H,8-11,13H2,(H,28,33,34)/b27-12+.
What are the key properties of 3-[7-[[2-hydroxy-4-(4-hydroxyphenyl)-6-oxocyclohexen-1-yl]methylideneamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-[[2-hydroxy-4-(4-hydroxyphenyl)-6-oxocyclohexen-1-yl]methylideneamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 473.49 g/mol, XLogP of 2.81, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[[2-hydroxy-4-(4-hydroxyphenyl)-6-oxocyclohexen-1-yl]methylideneamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 146438214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).