3-[6-[1-(cyclohexylmethyl)-4-methylpyrazol-3-yl]-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]piperidine-2,6-dione

C24H34N4O3 — CID 169034793

IUPAC3-[6-[1-(cyclohexylmethyl)-4-methylpyrazol-3-yl]-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCc1cn(CC2CCCCC2)nc1C1CCC2C(=O)N(C3CCC(=O)NC3=O)CC2C1
InChIInChI=1S/C24H34N4O3/c1-15-12-27(13-16-5-3-2-4-6-16)26-22(15)17-7-8-19-18(11-17)14-28(24(19)31)20-9-10-21(29)25-23(20)30/h12,16-20H,2-11,13-14H2,1H3,(H,25,29,30)
InChIKeyCOWDDPZQZBZIJW-UHFFFAOYSA-N
MW426.56 g/mol
LogP2.92
Rot. Bonds4

About 3-[6-[1-(cyclohexylmethyl)-4-methylpyrazol-3-yl]-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[1-(cyclohexylmethyl)-4-methylpyrazol-3-yl]-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 169034793) has the molecular formula C24H34N4O3 and a molecular weight of 426.56 g/mol. Its IUPAC name is 3-[6-[1-(cyclohexylmethyl)-4-methylpyrazol-3-yl]-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[1-(cyclohexylmethyl)-4-methylpyrazol-3-yl]-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID169034793
Molecular FormulaC24H34N4O3
Molecular Weight426.56 g/mol
Exact Mass426.26
IUPAC Name3-[6-[1-(cyclohexylmethyl)-4-methylpyrazol-3-yl]-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCc1cn(CC2CCCCC2)nc1C1CCC2C(=O)N(C3CCC(=O)NC3=O)CC2C1
InChIInChI=1S/C24H34N4O3/c1-15-12-27(13-16-5-3-2-4-6-16)26-22(15)17-7-8-19-18(11-17)14-28(24(19)31)20-9-10-21(29)25-23(20)30/h12,16-20H,2-11,13-14H2,1H3,(H,25,29,30)
InChIKeyCOWDDPZQZBZIJW-UHFFFAOYSA-N
XLogP2.92
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[6-[1-(cyclohexylmethyl)-4-methylpyrazol-3-yl]-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Related Compounds

N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-isoindol-5-yl]cyclohexanesulfonamide
CID 164938668
1-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-5-yl]methyl]-3-[(2-methoxycyclohexyl)methyl]urea
CID 171746172
1-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-5-yl]methyl]-3-[(3-methoxycyclohexyl)methyl]urea
CID 164836046
3-[6-[3-[2-[4-[(Z)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]oxyethoxy]propoxy]-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]piperidine-2,6-dione
CID 153494166
1-(1-cyclohexylethyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-5-yl]methyl]urea
CID 164836036
3-[6-[2-[4-[[1-[4-[(E)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]azetidin-3-yl]methyl]-1,4-diazepan-1-yl]ethyl]-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146702068
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-isoindol-5-yl]-3-(trifluoromethyl)cyclohexane-1-sulfonamide
CID 164938640
3-[6-[4-[4-[4-[(Z)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]oxybutyl]-1,4-diazepan-1-yl]-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]piperidine-2,6-dione
CID 153494203
3-[6-[4-[[1-[4-[(E)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]-4-hydroxypiperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]piperidine-2,6-dione
CID 153494241
3-[6-[4-[5-[4-[(Z)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]oxypentyl]-2,5-dimethylpiperazin-1-yl]-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]piperidine-2,6-dione
CID 153494310
3-(7-cyclopropyl-4-methyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 167342547
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-[3-(2-methylsulfonylethoxy)cyclohexyl]acetamide
CID 147252424

Frequently Asked Questions

What is the IUPAC name of 3-[6-[1-(cyclohexylmethyl)-4-methylpyrazol-3-yl]-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[1-(cyclohexylmethyl)-4-methylpyrazol-3-yl]-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]piperidine-2,6-dione (CID 169034793) is 3-[6-[1-(cyclohexylmethyl)-4-methylpyrazol-3-yl]-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[1-(cyclohexylmethyl)-4-methylpyrazol-3-yl]-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[1-(cyclohexylmethyl)-4-methylpyrazol-3-yl]-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]piperidine-2,6-dione is Cc1cn(CC2CCCCC2)nc1C1CCC2C(=O)N(C3CCC(=O)NC3=O)CC2C1.
What is the InChIKey of 3-[6-[1-(cyclohexylmethyl)-4-methylpyrazol-3-yl]-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is COWDDPZQZBZIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O3/c1-15-12-27(13-16-5-3-2-4-6-16)26-22(15)17-7-8-19-18(11-17)14-28(24(19)31)20-9-10-21(29)25-23(20)30/h12,16-20H,2-11,13-14H2,1H3,(H,25,29,30).
What are the key properties of 3-[6-[1-(cyclohexylmethyl)-4-methylpyrazol-3-yl]-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[1-(cyclohexylmethyl)-4-methylpyrazol-3-yl]-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 426.56 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[1-(cyclohexylmethyl)-4-methylpyrazol-3-yl]-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 169034793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).