[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-acetamidoadamantane-1-carboxylate

C22H30N2O4 — CID 4855422

IUPAC[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-acetamidoadamantane-1-carboxylate
SMILESCC(=O)NC12CC3CC(C1)CC(C(=O)OCC(=O)c1cc(C)n(C)c1C)(C3)C2
InChIInChI=1S/C22H30N2O4/c1-13-5-18(14(2)24(13)4)19(26)11-28-20(27)21-7-16-6-17(8-21)10-22(9-16,12-21)23-15(3)25/h5,16-17H,6-12H2,1-4H3,(H,23,25)
InChIKeyOPZIZOFSNNLOQV-UHFFFAOYSA-N
MW386.49 g/mol
LogP2.84
Rot. Bonds5

About [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-acetamidoadamantane-1-carboxylate

[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-acetamidoadamantane-1-carboxylate (PubChem CID 4855422) has the molecular formula C22H30N2O4 and a molecular weight of 386.49 g/mol. Its IUPAC name is [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-acetamidoadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-acetamidoadamantane-1-carboxylate
PubChem CID4855422
Molecular FormulaC22H30N2O4
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC Name[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-acetamidoadamantane-1-carboxylate
SMILESCC(=O)NC12CC3CC(C1)CC(C(=O)OCC(=O)c1cc(C)n(C)c1C)(C3)C2
InChIInChI=1S/C22H30N2O4/c1-13-5-18(14(2)24(13)4)19(26)11-28-20(27)21-7-16-6-17(8-21)10-22(9-16,12-21)23-15(3)25/h5,16-17H,6-12H2,1-4H3,(H,23,25)
InChIKeyOPZIZOFSNNLOQV-UHFFFAOYSA-N
XLogP2.84
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-acetamidoadamantane-1-carboxylate?
The IUPAC name of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-acetamidoadamantane-1-carboxylate (CID 4855422) is [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-acetamidoadamantane-1-carboxylate.
What is the SMILES notation for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-acetamidoadamantane-1-carboxylate?
The canonical SMILES for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-acetamidoadamantane-1-carboxylate is CC(=O)NC12CC3CC(C1)CC(C(=O)OCC(=O)c1cc(C)n(C)c1C)(C3)C2.
What is the InChIKey of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-acetamidoadamantane-1-carboxylate?
The InChIKey is OPZIZOFSNNLOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O4/c1-13-5-18(14(2)24(13)4)19(26)11-28-20(27)21-7-16-6-17(8-21)10-22(9-16,12-21)23-15(3)25/h5,16-17H,6-12H2,1-4H3,(H,23,25).
What are the key properties of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-acetamidoadamantane-1-carboxylate?
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-acetamidoadamantane-1-carboxylate has a molecular weight of 386.49 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-acetamidoadamantane-1-carboxylate is sourced from PubChem (CID 4855422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).