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

C29H27N3O6 — CID 158175892

IUPAC3-[7-[[2-hydroxy-6-oxo-4-[2-(2-oxopropyl)phenyl]cyclohexen-1-yl]methylideneamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC(=O)Cc1ccccc1C1CC(=O)C(/C=N/c2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)=C(O)C1
InChIInChI=1S/C29H27N3O6/c1-16(33)11-17-5-2-3-6-19(17)18-12-25(34)21(26(35)13-18)14-30-23-8-4-7-20-22(23)15-32(29(20)38)24-9-10-27(36)31-28(24)37/h2-8,14,18,24,34H,9-13,15H2,1H3,(H,31,36,37)/b30-14+
InChIKeyGYUVQIKUAUEIEU-AMVVHIIESA-N
MW513.55 g/mol
LogP3.24
Rot. Bonds6

About 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

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 (PubChem CID 158175892) has the molecular formula C29H27N3O6 and a molecular weight of 513.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[7-[[2-hydroxy-6-oxo-4-[2-(2-oxopropyl)phenyl]cyclohexen-1-yl]methylideneamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID158175892
Molecular FormulaC29H27N3O6
Molecular Weight513.55 g/mol
Exact Mass513.19
IUPAC Name3-[7-[[2-hydroxy-6-oxo-4-[2-(2-oxopropyl)phenyl]cyclohexen-1-yl]methylideneamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC(=O)Cc1ccccc1C1CC(=O)C(/C=N/c2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)=C(O)C1
InChIInChI=1S/C29H27N3O6/c1-16(33)11-17-5-2-3-6-19(17)18-12-25(34)21(26(35)13-18)14-30-23-8-4-7-20-22(23)15-32(29(20)38)24-9-10-27(36)31-28(24)37/h2-8,14,18,24,34H,9-13,15H2,1H3,(H,31,36,37)/b30-14+
InChIKeyGYUVQIKUAUEIEU-AMVVHIIESA-N
XLogP3.24
TPSA133.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.55
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

3-[7-[[2-hydroxy-4-(4-hydroxyphenyl)-6-oxocyclohexen-1-yl]methylideneamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146438214
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
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
(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
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
methyl [2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]methanesulfonate
CID 175543319
4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butanoic acid
CID 156735808
3-[3-oxo-7-(2-oxo-2-piperidin-1-ylethyl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171809534
2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]acetamide
CID 154689467
3-[7-[(2-methylphenyl)methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155562885

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)Cc1ccccc1C1CC(=O)C(/C=N/c2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)=C(O)C1.
What is the InChIKey of 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?
The InChIKey is GYUVQIKUAUEIEU-AMVVHIIESA-N. The full InChI is InChI=1S/C29H27N3O6/c1-16(33)11-17-5-2-3-6-19(17)18-12-25(34)21(26(35)13-18)14-30-23-8-4-7-20-22(23)15-32(29(20)38)24-9-10-27(36)31-28(24)37/h2-8,14,18,24,34H,9-13,15H2,1H3,(H,31,36,37)/b30-14+.
What are the key properties of 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?
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 has a molecular weight of 513.55 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158175892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).