tert-butyl 4-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-4H-pyridine-1-carboxylate

C21H25N3O2 — CID 166523999

IUPACtert-butyl 4-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-4H-pyridine-1-carboxylate
SMILESCc1ccc(C)n1-c1ccc(C2C=CN(C(=O)OC(C)(C)C)C=C2)cn1
InChIInChI=1S/C21H25N3O2/c1-15-6-7-16(2)24(15)19-9-8-18(14-22-19)17-10-12-23(13-11-17)20(25)26-21(3,4)5/h6-14,17H,1-5H3
InChIKeyGCCKACOMQXJRLJ-UHFFFAOYSA-N
MW351.45 g/mol
LogP4.85
Rot. Bonds2

About tert-butyl 4-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-4H-pyridine-1-carboxylate

tert-butyl 4-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-4H-pyridine-1-carboxylate (PubChem CID 166523999) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is tert-butyl 4-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-4H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-4H-pyridine-1-carboxylate
PubChem CID166523999
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Nametert-butyl 4-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-4H-pyridine-1-carboxylate
SMILESCc1ccc(C)n1-c1ccc(C2C=CN(C(=O)OC(C)(C)C)C=C2)cn1
InChIInChI=1S/C21H25N3O2/c1-15-6-7-16(2)24(15)19-9-8-18(14-22-19)17-10-12-23(13-11-17)20(25)26-21(3,4)5/h6-14,17H,1-5H3
InChIKeyGCCKACOMQXJRLJ-UHFFFAOYSA-N
XLogP4.85
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.85
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-4H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-4H-pyridine-1-carboxylate (CID 166523999) is tert-butyl 4-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-4H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-4H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-4H-pyridine-1-carboxylate is Cc1ccc(C)n1-c1ccc(C2C=CN(C(=O)OC(C)(C)C)C=C2)cn1.
What is the InChIKey of tert-butyl 4-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-4H-pyridine-1-carboxylate?
The InChIKey is GCCKACOMQXJRLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-15-6-7-16(2)24(15)19-9-8-18(14-22-19)17-10-12-23(13-11-17)20(25)26-21(3,4)5/h6-14,17H,1-5H3.
What are the key properties of tert-butyl 4-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-4H-pyridine-1-carboxylate?
tert-butyl 4-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-4H-pyridine-1-carboxylate has a molecular weight of 351.45 g/mol, XLogP of 4.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-4H-pyridine-1-carboxylate is sourced from PubChem (CID 166523999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).