tert-butyl 6-(6-amino-3-pyridinyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate

C17H26N4O2 — CID 123588083

IUPACtert-butyl 6-(6-amino-3-pyridinyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CCC(C1)N(c1ccc(N)nc1)C2
InChIInChI=1S/C17H26N4O2/c1-17(2,3)23-16(22)20-9-12-4-5-14(11-20)21(10-12)13-6-7-15(18)19-8-13/h6-8,12,14H,4-5,9-11H2,1-3H3,(H2,18,19)
InChIKeyNNUMWATVIYZYPY-UHFFFAOYSA-N
MW318.42 g/mol
LogP2.50
Rot. Bonds1

About tert-butyl 6-(6-amino-3-pyridinyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate

tert-butyl 6-(6-amino-3-pyridinyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate (PubChem CID 123588083) has the molecular formula C17H26N4O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is tert-butyl 6-(6-amino-3-pyridinyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(6-amino-3-pyridinyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate
PubChem CID123588083
Molecular FormulaC17H26N4O2
Molecular Weight318.42 g/mol
Exact Mass318.21
IUPAC Nametert-butyl 6-(6-amino-3-pyridinyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CCC(C1)N(c1ccc(N)nc1)C2
InChIInChI=1S/C17H26N4O2/c1-17(2,3)23-16(22)20-9-12-4-5-14(11-20)21(10-12)13-6-7-15(18)19-8-13/h6-8,12,14H,4-5,9-11H2,1-3H3,(H2,18,19)
InChIKeyNNUMWATVIYZYPY-UHFFFAOYSA-N
XLogP2.50
TPSA71.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 6-(6-amino-3-pyridinyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate with MolForge

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Related Compounds

tert-butyl (5R)-6-(6-nitro-3-pyridinyl)-3,6-diazabicyclo[3.2.1]octane-3-carboxylate
CID 155613036
tert-butyl (2S,6R)-4-(6-amino-3-pyridinyl)-2,6-dimethylpiperazine-1-carboxylate
CID 168895169
tert-butyl 8-(6-amino-3-pyridinyl)-2,8-diazaspiro[4.5]decane-2-carboxylate
CID 170040628
tert-butyl (2S)-5-(6-amino-3-pyridinyl)-2-methyl-5,8-diazatricyclo[4.2.0.01,3]octane-8-carboxylate
CID 138493218
tert-butyl 4-(6-amino-3-pyridinyl)-3,3-dimethylpiperazine-1-carboxylate
CID 86683762
tert-butyl 4-[2-(6-amino-3-pyridinyl)ethynyl]piperidine-1-carboxylate
CID 169087118
tert-butyl 8-(4-formylphenyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 177309388
tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(6-nitro-3-pyridinyl)piperazine-1-carboxylate
CID 158946312
tert-butyl 4-[(6-amino-3-pyridinyl)methoxy]piperidine-1-carboxylate
CID 141417890
tert-butyl 3-[(6-amino-3-pyridinyl)-[[(2R)-2-methylcyclopropyl]methyl]amino]azetidine-1-carboxylate
CID 156569444
tert-butyl (5S)-8-(4-cyanophenyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 167423674
tert-butyl 8-cyclopropyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;ethane
CID 153403871

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(6-amino-3-pyridinyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate?
The IUPAC name of tert-butyl 6-(6-amino-3-pyridinyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate (CID 123588083) is tert-butyl 6-(6-amino-3-pyridinyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate.
What is the SMILES notation for tert-butyl 6-(6-amino-3-pyridinyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate?
The canonical SMILES for tert-butyl 6-(6-amino-3-pyridinyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate is CC(C)(C)OC(=O)N1CC2CCC(C1)N(c1ccc(N)nc1)C2.
What is the InChIKey of tert-butyl 6-(6-amino-3-pyridinyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate?
The InChIKey is NNUMWATVIYZYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O2/c1-17(2,3)23-16(22)20-9-12-4-5-14(11-20)21(10-12)13-6-7-15(18)19-8-13/h6-8,12,14H,4-5,9-11H2,1-3H3,(H2,18,19).
What are the key properties of tert-butyl 6-(6-amino-3-pyridinyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate?
tert-butyl 6-(6-amino-3-pyridinyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate has a molecular weight of 318.42 g/mol, XLogP of 2.50, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(6-amino-3-pyridinyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate is sourced from PubChem (CID 123588083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).