2-[2-[2-[2-(1-adamantyl)-2-oxoethyl]tetrazol-5-yl]ethyl]isoindole-1,3-dione

C23H25N5O3 — CID 8520075

IUPAC2-[2-[2-[2-(1-adamantyl)-2-oxoethyl]tetrazol-5-yl]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCc1nnn(CC(=O)C23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C23H25N5O3/c29-19(23-10-14-7-15(11-23)9-16(8-14)12-23)13-28-25-20(24-26-28)5-6-27-21(30)17-3-1-2-4-18(17)22(27)31/h1-4,14-16H,5-13H2
InChIKeyUFYRSMDPPAYHPO-UHFFFAOYSA-N
MW419.49 g/mol
LogP2.30
Rot. Bonds6

About 2-[2-[2-[2-(1-adamantyl)-2-oxoethyl]tetrazol-5-yl]ethyl]isoindole-1,3-dione

2-[2-[2-[2-(1-adamantyl)-2-oxoethyl]tetrazol-5-yl]ethyl]isoindole-1,3-dione (PubChem CID 8520075) has the molecular formula C23H25N5O3 and a molecular weight of 419.49 g/mol. Its IUPAC name is 2-[2-[2-[2-(1-adamantyl)-2-oxoethyl]tetrazol-5-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[2-[2-(1-adamantyl)-2-oxoethyl]tetrazol-5-yl]ethyl]isoindole-1,3-dione
PubChem CID8520075
Molecular FormulaC23H25N5O3
Molecular Weight419.49 g/mol
Exact Mass419.20
IUPAC Name2-[2-[2-[2-(1-adamantyl)-2-oxoethyl]tetrazol-5-yl]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCc1nnn(CC(=O)C23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C23H25N5O3/c29-19(23-10-14-7-15(11-23)9-16(8-14)12-23)13-28-25-20(24-26-28)5-6-27-21(30)17-3-1-2-4-18(17)22(27)31/h1-4,14-16H,5-13H2
InChIKeyUFYRSMDPPAYHPO-UHFFFAOYSA-N
XLogP2.30
TPSA98.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-phenacyltetrazol-5-yl)ethyl]isoindole-1,3-dione
CID 8520064
2-[2-[2-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]tetrazol-5-yl]ethyl]isoindole-1,3-dione
CID 8520049
2-[2-[2-[2-(4-chlorophenyl)-2-oxoethyl]tetrazol-5-yl]ethyl]isoindole-1,3-dione
CID 8520015
2-[2-[2-[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl]tetrazol-5-yl]ethyl]isoindole-1,3-dione
CID 8520261
N-butyl-2-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]tetrazol-2-yl]-N-methylacetamide
CID 8650800
N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide
CID 108744312
2-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]tetrazol-2-yl]-N-(2-fluoro-4-methylphenyl)acetamide
CID 9055796
2-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]tetrazol-2-yl]-N-(4-methoxyphenyl)acetamide
CID 9055787
1-(1-adamantyl)-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]ethanone
CID 7489431
2-[2-[2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]tetrazol-5-yl]ethyl]isoindole-1,3-dione
CID 8994465
2-(1,3-dioxoisoindol-2-yl)ethyl 2-(1-adamantyl)acetate
CID 4042617
N-(1-adamantyl)-7-(1,3-dioxoisoindol-2-yl)heptanamide
CID 3848841

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-(1-adamantyl)-2-oxoethyl]tetrazol-5-yl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[2-[2-(1-adamantyl)-2-oxoethyl]tetrazol-5-yl]ethyl]isoindole-1,3-dione (CID 8520075) is 2-[2-[2-[2-(1-adamantyl)-2-oxoethyl]tetrazol-5-yl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[2-[2-(1-adamantyl)-2-oxoethyl]tetrazol-5-yl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[2-[2-(1-adamantyl)-2-oxoethyl]tetrazol-5-yl]ethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCc1nnn(CC(=O)C23CC4CC(CC(C4)C2)C3)n1.
What is the InChIKey of 2-[2-[2-[2-(1-adamantyl)-2-oxoethyl]tetrazol-5-yl]ethyl]isoindole-1,3-dione?
The InChIKey is UFYRSMDPPAYHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3/c29-19(23-10-14-7-15(11-23)9-16(8-14)12-23)13-28-25-20(24-26-28)5-6-27-21(30)17-3-1-2-4-18(17)22(27)31/h1-4,14-16H,5-13H2.
What are the key properties of 2-[2-[2-[2-(1-adamantyl)-2-oxoethyl]tetrazol-5-yl]ethyl]isoindole-1,3-dione?
2-[2-[2-[2-(1-adamantyl)-2-oxoethyl]tetrazol-5-yl]ethyl]isoindole-1,3-dione has a molecular weight of 419.49 g/mol, XLogP of 2.30, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-(1-adamantyl)-2-oxoethyl]tetrazol-5-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 8520075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).