1-azabicyclo[2.2.2]octane;2-azabicyclo[2.2.2]octane;ethane;4-methylmorpholine;1-methylpiperazine;1-methylpiperidine;pyrazine;pyridine;pyrimidine;2H-triazole

C57H114N14O — CID 158936817

IUPAC1-azabicyclo[2.2.2]octane;2-azabicyclo[2.2.2]octane;ethane;4-methylmorpholine;1-methylpiperazine;1-methylpiperidine;pyrazine;pyridine;pyrimidine;2H-triazole
SMILESC1CC2CCC1CN2.C1CN2CCC1CC2.CC.CC.CC.CC.CC.CC.CN1CCCCC1.CN1CCNCC1.CN1CCOCC1.c1ccncc1.c1cn[nH]n1.c1cnccn1.c1cncnc1
InChIInChI=1S/2C7H13N.C6H13N.C5H12N2.C5H11NO.C5H5N.2C4H4N2.C2H3N3.6C2H6/c1-4-8-5-2-7(1)3-6-8;1-3-7-4-2-6(1)5-8-7;1-7-5-3-2-4-6-7;1-7-4-2-6-3-5-7;1-6-2-4-7-5-3-6;1-2-4-6-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-5-3-1;6*1-2/h7H,1-6H2;6-8H,1-5H2;2-6H2,1H3;6H,2-5H2,1H3;2-5H2,1H3;1-5H;2*1-4H;1-2H,(H,3,4,5);6*1-2H3
InChIKeyJJTFMTKDTLQSAR-UHFFFAOYSA-N
MW1011.64 g/mol
LogP10.82
Rot. Bonds

About 1-azabicyclo[2.2.2]octane;2-azabicyclo[2.2.2]octane;ethane;4-methylmorpholine;1-methylpiperazine;1-methylpiperidine;pyrazine;pyridine;pyrimidine;2H-triazole

1-azabicyclo[2.2.2]octane;2-azabicyclo[2.2.2]octane;ethane;4-methylmorpholine;1-methylpiperazine;1-methylpiperidine;pyrazine;pyridine;pyrimidine;2H-triazole (PubChem CID 158936817) has the molecular formula C57H114N14O and a molecular weight of 1011.64 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octane;2-azabicyclo[2.2.2]octane;ethane;4-methylmorpholine;1-methylpiperazine;1-methylpiperidine;pyrazine;pyridine;pyrimidine;2H-triazole.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octane;2-azabicyclo[2.2.2]octane;ethane;4-methylmorpholine;1-methylpiperazine;1-methylpiperidine;pyrazine;pyridine;pyrimidine;2H-triazole
PubChem CID158936817
Molecular FormulaC57H114N14O
Molecular Weight1011.64 g/mol
Exact Mass1010.93
IUPAC Name1-azabicyclo[2.2.2]octane;2-azabicyclo[2.2.2]octane;ethane;4-methylmorpholine;1-methylpiperazine;1-methylpiperidine;pyrazine;pyridine;pyrimidine;2H-triazole
SMILESC1CC2CCC1CN2.C1CN2CCC1CC2.CC.CC.CC.CC.CC.CC.CN1CCCCC1.CN1CCNCC1.CN1CCOCC1.c1ccncc1.c1cn[nH]n1.c1cnccn1.c1cncnc1
InChIInChI=1S/2C7H13N.C6H13N.C5H12N2.C5H11NO.C5H5N.2C4H4N2.C2H3N3.6C2H6/c1-4-8-5-2-7(1)3-6-8;1-3-7-4-2-6(1)5-8-7;1-7-5-3-2-4-6-7;1-7-4-2-6-3-5-7;1-6-2-4-7-5-3-6;1-2-4-6-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-5-3-1;6*1-2/h7H,1-6H2;6-8H,1-5H2;2-6H2,1H3;6H,2-5H2,1H3;2-5H2,1H3;1-5H;2*1-4H;1-2H,(H,3,4,5);6*1-2H3
InChIKeyJJTFMTKDTLQSAR-UHFFFAOYSA-N
XLogP10.82
TPSA152.27 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001011.64
LogP ≤ 510.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze 1-azabicyclo[2.2.2]octane;2-azabicyclo[2.2.2]octane;ethane;4-methylmorpholine;1-methylpiperazine;1-methylpiperidine;pyrazine;pyridine;pyrimidine;2H-triazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octane;2-azabicyclo[2.2.2]octane;ethane;4-methylmorpholine;1-methylpiperazine;1-methylpiperidine;pyrazine;pyridine;pyrimidine;2H-triazole?
The IUPAC name of 1-azabicyclo[2.2.2]octane;2-azabicyclo[2.2.2]octane;ethane;4-methylmorpholine;1-methylpiperazine;1-methylpiperidine;pyrazine;pyridine;pyrimidine;2H-triazole (CID 158936817) is 1-azabicyclo[2.2.2]octane;2-azabicyclo[2.2.2]octane;ethane;4-methylmorpholine;1-methylpiperazine;1-methylpiperidine;pyrazine;pyridine;pyrimidine;2H-triazole.
What is the SMILES notation for 1-azabicyclo[2.2.2]octane;2-azabicyclo[2.2.2]octane;ethane;4-methylmorpholine;1-methylpiperazine;1-methylpiperidine;pyrazine;pyridine;pyrimidine;2H-triazole?
The canonical SMILES for 1-azabicyclo[2.2.2]octane;2-azabicyclo[2.2.2]octane;ethane;4-methylmorpholine;1-methylpiperazine;1-methylpiperidine;pyrazine;pyridine;pyrimidine;2H-triazole is C1CC2CCC1CN2.C1CN2CCC1CC2.CC.CC.CC.CC.CC.CC.CN1CCCCC1.CN1CCNCC1.CN1CCOCC1.c1ccncc1.c1cn[nH]n1.c1cnccn1.c1cncnc1.
What is the InChIKey of 1-azabicyclo[2.2.2]octane;2-azabicyclo[2.2.2]octane;ethane;4-methylmorpholine;1-methylpiperazine;1-methylpiperidine;pyrazine;pyridine;pyrimidine;2H-triazole?
The InChIKey is JJTFMTKDTLQSAR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H13N.C6H13N.C5H12N2.C5H11NO.C5H5N.2C4H4N2.C2H3N3.6C2H6/c1-4-8-5-2-7(1)3-6-8;1-3-7-4-2-6(1)5-8-7;1-7-5-3-2-4-6-7;1-7-4-2-6-3-5-7;1-6-2-4-7-5-3-6;1-2-4-6-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-5-3-1;6*1-2/h7H,1-6H2;6-8H,1-5H2;2-6H2,1H3;6H,2-5H2,1H3;2-5H2,1H3;1-5H;2*1-4H;1-2H,(H,3,4,5);6*1-2H3.
What are the key properties of 1-azabicyclo[2.2.2]octane;2-azabicyclo[2.2.2]octane;ethane;4-methylmorpholine;1-methylpiperazine;1-methylpiperidine;pyrazine;pyridine;pyrimidine;2H-triazole?
1-azabicyclo[2.2.2]octane;2-azabicyclo[2.2.2]octane;ethane;4-methylmorpholine;1-methylpiperazine;1-methylpiperidine;pyrazine;pyridine;pyrimidine;2H-triazole has a molecular weight of 1011.64 g/mol, XLogP of 10.82, 0 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octane;2-azabicyclo[2.2.2]octane;ethane;4-methylmorpholine;1-methylpiperazine;1-methylpiperidine;pyrazine;pyridine;pyrimidine;2H-triazole is sourced from PubChem (CID 158936817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).