tert-butyl 1-[6-(2,5-dimethylpyrrol-1-yl)-4-methoxy-3-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C23H32N4O3 — CID 175902134

IUPACtert-butyl 1-[6-(2,5-dimethylpyrrol-1-yl)-4-methoxy-3-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCOc1cc(-n2c(C)ccc2C)ncc1C12CCC(CNC1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C23H32N4O3/c1-15-7-8-16(2)26(15)20-11-19(29-6)18(13-25-20)23-10-9-17(12-24-14-23)27(23)21(28)30-22(3,4)5/h7-8,11,13,17,24H,9-10,12,14H2,1-6H3
InChIKeyQVJLEGAKVBGXQN-UHFFFAOYSA-N
MW412.53 g/mol
LogP3.70
Rot. Bonds3

About tert-butyl 1-[6-(2,5-dimethylpyrrol-1-yl)-4-methoxy-3-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 1-[6-(2,5-dimethylpyrrol-1-yl)-4-methoxy-3-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 175902134) has the molecular formula C23H32N4O3 and a molecular weight of 412.53 g/mol. Its IUPAC name is tert-butyl 1-[6-(2,5-dimethylpyrrol-1-yl)-4-methoxy-3-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[6-(2,5-dimethylpyrrol-1-yl)-4-methoxy-3-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID175902134
Molecular FormulaC23H32N4O3
Molecular Weight412.53 g/mol
Exact Mass412.25
IUPAC Nametert-butyl 1-[6-(2,5-dimethylpyrrol-1-yl)-4-methoxy-3-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCOc1cc(-n2c(C)ccc2C)ncc1C12CCC(CNC1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C23H32N4O3/c1-15-7-8-16(2)26(15)20-11-19(29-6)18(13-25-20)23-10-9-17(12-24-14-23)27(23)21(28)30-22(3,4)5/h7-8,11,13,17,24H,9-10,12,14H2,1-6H3
InChIKeyQVJLEGAKVBGXQN-UHFFFAOYSA-N
XLogP3.70
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[6-[6-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-diazabicyclo[3.1.1]heptan-1-yl]-3-pyridinyl]boronic acid
CID 172766110
tert-butyl (5R)-1-fluoro-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 176638856
tert-butyl 1-[3-[3-[2-(4-methoxyphenyl)ethyl]-2,4-dioxo-1,3-diazinan-1-yl]imidazo[1,2-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 175472205
tert-butyl (1R,5S)-1-pyridin-3-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 10684785
tert-butyl 1-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 140989394
5-bromo-2-(2,5-dimethylpyrrol-1-yl)-4-methoxypyridine;tert-butyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[6-(2,5-dimethylpyrrol-1-yl)-4-methoxy-3-pyridinyl]piperazine-1-carboxylate;tert-butyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]piperazine-1-carboxylate;methane
CID 160713581
tert-butyl 1-(3-aminophenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 154484935
tert-butyl (2R)-2-(6,7-dimethoxyquinolin-4-yl)-3-piperidin-4-ylpiperidine-1-carboxylate
CID 175689096
tert-butyl (2R)-4-(6-amino-4-methoxy-3-pyridinyl)-2-[(1R)-1-hydroxyethyl]piperazine-1-carboxylate;tert-butyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[6-(2,5-dimethylpyrrol-1-yl)-4-methoxy-3-pyridinyl]piperazine-1-carboxylate
CID 162093828
tert-butyl 1-[[(2,2,2-trifluoroacetyl)amino]methyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 166137172
tert-butyl 4-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-4H-pyridine-1-carboxylate
CID 166523999
tert-butyl 3-hydroxy-3-(6-methoxy-4-methyl-3-pyridinyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171960268

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[6-(2,5-dimethylpyrrol-1-yl)-4-methoxy-3-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 1-[6-(2,5-dimethylpyrrol-1-yl)-4-methoxy-3-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 175902134) is tert-butyl 1-[6-(2,5-dimethylpyrrol-1-yl)-4-methoxy-3-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 1-[6-(2,5-dimethylpyrrol-1-yl)-4-methoxy-3-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 1-[6-(2,5-dimethylpyrrol-1-yl)-4-methoxy-3-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is COc1cc(-n2c(C)ccc2C)ncc1C12CCC(CNC1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 1-[6-(2,5-dimethylpyrrol-1-yl)-4-methoxy-3-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is QVJLEGAKVBGXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3/c1-15-7-8-16(2)26(15)20-11-19(29-6)18(13-25-20)23-10-9-17(12-24-14-23)27(23)21(28)30-22(3,4)5/h7-8,11,13,17,24H,9-10,12,14H2,1-6H3.
What are the key properties of tert-butyl 1-[6-(2,5-dimethylpyrrol-1-yl)-4-methoxy-3-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 1-[6-(2,5-dimethylpyrrol-1-yl)-4-methoxy-3-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 412.53 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[6-(2,5-dimethylpyrrol-1-yl)-4-methoxy-3-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 175902134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).