[2-(1-adamantyl)-2-oxoethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate

C26H31NO3 — CID 7175431

IUPAC[2-(1-adamantyl)-2-oxoethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate
SMILESCc1ccc(-n2c(C)cc(C(=O)OCC(=O)C34CC5CC(CC(C5)C3)C4)c2C)cc1
InChIInChI=1S/C26H31NO3/c1-16-4-6-22(7-5-16)27-17(2)8-23(18(27)3)25(29)30-15-24(28)26-12-19-9-20(13-26)11-21(10-19)14-26/h4-8,19-21H,9-15H2,1-3H3
InChIKeyGKHAJJHKUIHJJY-UHFFFAOYSA-N
MW405.54 g/mol
LogP5.34
Rot. Bonds5

About [2-(1-adamantyl)-2-oxoethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate

[2-(1-adamantyl)-2-oxoethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate (PubChem CID 7175431) has the molecular formula C26H31NO3 and a molecular weight of 405.54 g/mol. Its IUPAC name is [2-(1-adamantyl)-2-oxoethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Name[2-(1-adamantyl)-2-oxoethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate
PubChem CID7175431
Molecular FormulaC26H31NO3
Molecular Weight405.54 g/mol
Exact Mass405.23
IUPAC Name[2-(1-adamantyl)-2-oxoethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate
SMILESCc1ccc(-n2c(C)cc(C(=O)OCC(=O)C34CC5CC(CC(C5)C3)C4)c2C)cc1
InChIInChI=1S/C26H31NO3/c1-16-4-6-22(7-5-16)27-17(2)8-23(18(27)3)25(29)30-15-24(28)26-12-19-9-20(13-26)11-21(10-19)14-26/h4-8,19-21H,9-15H2,1-3H3
InChIKeyGKHAJJHKUIHJJY-UHFFFAOYSA-N
XLogP5.34
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.54
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

[2-(ethylamino)-2-oxoethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate
CID 2601093
[2-oxo-2-(propylamino)ethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate
CID 2601105
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate
CID 7175456
[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate
CID 18292589
[2-(1-adamantyl)-2-oxoethyl] 2,3-dimethylbenzoate
CID 7765096
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate
CID 5001808
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate
CID 7175473
2-(1,3-dioxoisoindol-2-yl)ethyl 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate
CID 7175518
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 3551944
[2-(1-adamantyl)-2-oxoethyl] 3,4-dimethylbenzoate
CID 7793884
[2-(1-adamantyl)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 3964452
[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 35429062

Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantyl)-2-oxoethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate?
The IUPAC name of [2-(1-adamantyl)-2-oxoethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate (CID 7175431) is [2-(1-adamantyl)-2-oxoethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate.
What is the SMILES notation for [2-(1-adamantyl)-2-oxoethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate?
The canonical SMILES for [2-(1-adamantyl)-2-oxoethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate is Cc1ccc(-n2c(C)cc(C(=O)OCC(=O)C34CC5CC(CC(C5)C3)C4)c2C)cc1.
What is the InChIKey of [2-(1-adamantyl)-2-oxoethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate?
The InChIKey is GKHAJJHKUIHJJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO3/c1-16-4-6-22(7-5-16)27-17(2)8-23(18(27)3)25(29)30-15-24(28)26-12-19-9-20(13-26)11-21(10-19)14-26/h4-8,19-21H,9-15H2,1-3H3.
What are the key properties of [2-(1-adamantyl)-2-oxoethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate?
[2-(1-adamantyl)-2-oxoethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate has a molecular weight of 405.54 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantyl)-2-oxoethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate is sourced from PubChem (CID 7175431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).