2-[4-[2-[(2R)-butan-2-yl]imino-4,4-dimethyl-6-oxocyclohexyl]-4-oxobutyl]isoindole-1,3-dione

C24H30N2O4 — CID 7305583

IUPAC2-[4-[2-[(2R)-butan-2-yl]imino-4,4-dimethyl-6-oxocyclohexyl]-4-oxobutyl]isoindole-1,3-dione
SMILESCC[C@@H](C)/N=C1\CC(C)(C)CC(=O)C1C(=O)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H30N2O4/c1-5-15(2)25-18-13-24(3,4)14-20(28)21(18)19(27)11-8-12-26-22(29)16-9-6-7-10-17(16)23(26)30/h6-7,9-10,15,21H,5,8,11-14H2,1-4H3/b25-18+/t15-,21?/m1/s1
InChIKeyFVBKOPUAJFKFHF-QWFGPUDXSA-N
MW410.51 g/mol
LogP3.88
Rot. Bonds7

About 2-[4-[2-[(2R)-butan-2-yl]imino-4,4-dimethyl-6-oxocyclohexyl]-4-oxobutyl]isoindole-1,3-dione

2-[4-[2-[(2R)-butan-2-yl]imino-4,4-dimethyl-6-oxocyclohexyl]-4-oxobutyl]isoindole-1,3-dione (PubChem CID 7305583) has the molecular formula C24H30N2O4 and a molecular weight of 410.51 g/mol. Its IUPAC name is 2-[4-[2-[(2R)-butan-2-yl]imino-4,4-dimethyl-6-oxocyclohexyl]-4-oxobutyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[2-[(2R)-butan-2-yl]imino-4,4-dimethyl-6-oxocyclohexyl]-4-oxobutyl]isoindole-1,3-dione
PubChem CID7305583
Molecular FormulaC24H30N2O4
Molecular Weight410.51 g/mol
Exact Mass410.22
IUPAC Name2-[4-[2-[(2R)-butan-2-yl]imino-4,4-dimethyl-6-oxocyclohexyl]-4-oxobutyl]isoindole-1,3-dione
SMILESCC[C@@H](C)/N=C1\CC(C)(C)CC(=O)C1C(=O)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H30N2O4/c1-5-15(2)25-18-13-24(3,4)14-20(28)21(18)19(27)11-8-12-26-22(29)16-9-6-7-10-17(16)23(26)30/h6-7,9-10,15,21H,5,8,11-14H2,1-4H3/b25-18+/t15-,21?/m1/s1
InChIKeyFVBKOPUAJFKFHF-QWFGPUDXSA-N
XLogP3.88
TPSA83.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-5,5-dimethyl-3-oxocyclohexylidene]amino]acetate
CID 7305589
[4-(1,3-dioxoisoindol-2-yl)-1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)butylidene]-propan-2-ylazanium
CID 7304541
2-[4-(1-hydroxybutan-2-ylimino)-4-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)butyl]isoindole-1,3-dione
CID 135448669
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-[9-(hydroxymethyl)-8-oxoundecyl]isoindole-1,3-dione
CID 46176828
5-(1,3-dioxoisoindol-2-yl)pentanamide
CID 86775352
2-[4-oxo-4-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]butyl]isoindole-1,3-dione
CID 1076054
N-butan-2-yl-2-[4-[4-(1,3-dioxoisoindol-2-yl)butanoyl]piperazin-1-yl]acetamide
CID 55563654
N-[1-(1-adamantyl)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 4810854
2-(6,6-dimethyl-5,7-dioxononyl)isoindole-1,3-dione
CID 167549198
ethyl 18-(1,3-dioxoisoindol-2-yl)octadecanoate
CID 70138302
2-[4-[4,4-dimethyl-2-(4-methylphenyl)imino-6-oxocyclohexylidene]-4-hydroxybutyl]isoindole-1,3-dione
CID 135448647

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(2R)-butan-2-yl]imino-4,4-dimethyl-6-oxocyclohexyl]-4-oxobutyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[2-[(2R)-butan-2-yl]imino-4,4-dimethyl-6-oxocyclohexyl]-4-oxobutyl]isoindole-1,3-dione (CID 7305583) is 2-[4-[2-[(2R)-butan-2-yl]imino-4,4-dimethyl-6-oxocyclohexyl]-4-oxobutyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[2-[(2R)-butan-2-yl]imino-4,4-dimethyl-6-oxocyclohexyl]-4-oxobutyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[2-[(2R)-butan-2-yl]imino-4,4-dimethyl-6-oxocyclohexyl]-4-oxobutyl]isoindole-1,3-dione is CC[C@@H](C)/N=C1\CC(C)(C)CC(=O)C1C(=O)CCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[4-[2-[(2R)-butan-2-yl]imino-4,4-dimethyl-6-oxocyclohexyl]-4-oxobutyl]isoindole-1,3-dione?
The InChIKey is FVBKOPUAJFKFHF-QWFGPUDXSA-N. The full InChI is InChI=1S/C24H30N2O4/c1-5-15(2)25-18-13-24(3,4)14-20(28)21(18)19(27)11-8-12-26-22(29)16-9-6-7-10-17(16)23(26)30/h6-7,9-10,15,21H,5,8,11-14H2,1-4H3/b25-18+/t15-,21?/m1/s1.
What are the key properties of 2-[4-[2-[(2R)-butan-2-yl]imino-4,4-dimethyl-6-oxocyclohexyl]-4-oxobutyl]isoindole-1,3-dione?
2-[4-[2-[(2R)-butan-2-yl]imino-4,4-dimethyl-6-oxocyclohexyl]-4-oxobutyl]isoindole-1,3-dione has a molecular weight of 410.51 g/mol, XLogP of 3.88, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(2R)-butan-2-yl]imino-4,4-dimethyl-6-oxocyclohexyl]-4-oxobutyl]isoindole-1,3-dione is sourced from PubChem (CID 7305583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).