3-[6-[5-(1-adamantyl)-1-methyl-1,2,4-triazol-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C26H29N5O3 — CID 171577464

IUPAC3-[6-[5-(1-adamantyl)-1-methyl-1,2,4-triazol-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCn1nc(-c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)nc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H29N5O3/c1-30-25(26-10-14-6-15(11-26)8-16(7-14)12-26)28-22(29-30)17-2-3-19-18(9-17)13-31(24(19)34)20-4-5-21(32)27-23(20)33/h2-3,9,14-16,20H,4-8,10-13H2,1H3,(H,27,32,33)
InChIKeyQRMSLATVAXIQSX-UHFFFAOYSA-N
MW459.55 g/mol
LogP2.71
Rot. Bonds3

About 3-[6-[5-(1-adamantyl)-1-methyl-1,2,4-triazol-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[5-(1-adamantyl)-1-methyl-1,2,4-triazol-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 171577464) has the molecular formula C26H29N5O3 and a molecular weight of 459.55 g/mol. Its IUPAC name is 3-[6-[5-(1-adamantyl)-1-methyl-1,2,4-triazol-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[5-(1-adamantyl)-1-methyl-1,2,4-triazol-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID171577464
Molecular FormulaC26H29N5O3
Molecular Weight459.55 g/mol
Exact Mass459.23
IUPAC Name3-[6-[5-(1-adamantyl)-1-methyl-1,2,4-triazol-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCn1nc(-c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)nc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H29N5O3/c1-30-25(26-10-14-6-15(11-26)8-16(7-14)12-26)28-22(29-30)17-2-3-19-18(9-17)13-31(24(19)34)20-4-5-21(32)27-23(20)33/h2-3,9,14-16,20H,4-8,10-13H2,1H3,(H,27,32,33)
InChIKeyQRMSLATVAXIQSX-UHFFFAOYSA-N
XLogP2.71
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[6-(1,5-dimethyl-4-phenylpyrazol-3-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075260
3-[6-(5-cyclopropyl-1-methylpyrazol-4-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075201
3-[6-(1-methylindazol-3-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177241260
3-[6-[1-(methoxymethyl)-1,2,4-triazol-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167941117
3-[3-oxo-6-(1H-pyrazolo[3,4-b]pyridin-5-yl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177240699
3-[6-[1-methyl-5-(4-methylphenyl)pyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075676
3-[6-(5-cyclopentyl-1-methylpyrazol-4-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075153
3-[6-(5-methyl-1H-pyrazol-3-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162723744
3-[6-(2-methylphenyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167767771
3-(6-hydroxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 71517902
3-[6-(1-methylpyrazolo[5,4-b]pyridin-3-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177241381
3-(6-isoquinolin-4-yl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 167832472

Frequently Asked Questions

What is the IUPAC name of 3-[6-[5-(1-adamantyl)-1-methyl-1,2,4-triazol-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[5-(1-adamantyl)-1-methyl-1,2,4-triazol-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 171577464) is 3-[6-[5-(1-adamantyl)-1-methyl-1,2,4-triazol-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[5-(1-adamantyl)-1-methyl-1,2,4-triazol-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[5-(1-adamantyl)-1-methyl-1,2,4-triazol-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cn1nc(-c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)nc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-[6-[5-(1-adamantyl)-1-methyl-1,2,4-triazol-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is QRMSLATVAXIQSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3/c1-30-25(26-10-14-6-15(11-26)8-16(7-14)12-26)28-22(29-30)17-2-3-19-18(9-17)13-31(24(19)34)20-4-5-21(32)27-23(20)33/h2-3,9,14-16,20H,4-8,10-13H2,1H3,(H,27,32,33).
What are the key properties of 3-[6-[5-(1-adamantyl)-1-methyl-1,2,4-triazol-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[5-(1-adamantyl)-1-methyl-1,2,4-triazol-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 459.55 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[5-(1-adamantyl)-1-methyl-1,2,4-triazol-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 171577464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).