tert-butyl N-[4-[2-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-4-oxobutyl]carbamate

C20H27N3O3 — CID 102541910

IUPACtert-butyl N-[4-[2-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-4-oxobutyl]carbamate
SMILESCc1ccc(C)n1-c1ncccc1C(=O)CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C20H27N3O3/c1-14-10-11-15(2)23(14)18-16(8-6-12-21-18)17(24)9-7-13-22-19(25)26-20(3,4)5/h6,8,10-12H,7,9,13H2,1-5H3,(H,22,25)
InChIKeyILDRMXUQUXETFR-UHFFFAOYSA-N
MW357.45 g/mol
LogP3.98
Rot. Bonds6

About tert-butyl N-[4-[2-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-4-oxobutyl]carbamate

tert-butyl N-[4-[2-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-4-oxobutyl]carbamate (PubChem CID 102541910) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is tert-butyl N-[4-[2-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-4-oxobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-4-oxobutyl]carbamate
PubChem CID102541910
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Nametert-butyl N-[4-[2-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-4-oxobutyl]carbamate
SMILESCc1ccc(C)n1-c1ncccc1C(=O)CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C20H27N3O3/c1-14-10-11-15(2)23(14)18-16(8-6-12-21-18)17(24)9-7-13-22-19(25)26-20(3,4)5/h6,8,10-12H,7,9,13H2,1-5H3,(H,22,25)
InChIKeyILDRMXUQUXETFR-UHFFFAOYSA-N
XLogP3.98
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-oxo-4-(2-piperidin-1-yl-3-pyridinyl)butyl]carbamate
CID 102541529
tert-butyl N-[5-[2-(azepan-1-yl)-3-pyridinyl]-5-oxopentyl]carbamate
CID 102541875
tert-butyl N-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-pyridinyl]carbamate
CID 102540666
tert-butyl 4-[3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-2-pyridinyl]piperazine-1-carboxylate
CID 102541747
tert-butyl N-[4-oxo-4-(2-phenoxy-3-pyridinyl)butyl]carbamate
CID 102539566
tert-butyl N-[4-[2-(diethylamino)-3-pyridinyl]-4-oxobutyl]carbamate
CID 102539931
tert-butyl N-[5-(2-ethoxy-3-pyridinyl)-5-oxopentyl]carbamate
CID 102539404
tert-butyl N-[5-(2-tert-butylsulfanyl-3-pyridinyl)-5-oxopentyl]carbamate
CID 102542254
tert-butyl N-methyl-N-[3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-2-pyridinyl]carbamate
CID 102540759
tert-butyl N-[4-[(2-methyl-3-pyridinyl)amino]-4-oxobutyl]carbamate
CID 79042869
tert-butyl N-[2-(5-methyl-1-pyridin-2-ylpyrrol-2-yl)sulfanylethyl]carbamate
CID 171481616
tert-butyl N-[5-(6-methyl-3-pyridinyl)-5-oxopentyl]carbamate
CID 102539098

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-4-oxobutyl]carbamate?
The IUPAC name of tert-butyl N-[4-[2-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-4-oxobutyl]carbamate (CID 102541910) is tert-butyl N-[4-[2-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-4-oxobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[2-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-4-oxobutyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[2-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-4-oxobutyl]carbamate is Cc1ccc(C)n1-c1ncccc1C(=O)CCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-[2-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-4-oxobutyl]carbamate?
The InChIKey is ILDRMXUQUXETFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-14-10-11-15(2)23(14)18-16(8-6-12-21-18)17(24)9-7-13-22-19(25)26-20(3,4)5/h6,8,10-12H,7,9,13H2,1-5H3,(H,22,25).
What are the key properties of tert-butyl N-[4-[2-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-4-oxobutyl]carbamate?
tert-butyl N-[4-[2-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-4-oxobutyl]carbamate has a molecular weight of 357.45 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-4-oxobutyl]carbamate is sourced from PubChem (CID 102541910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).