1-azabicyclo[2.2.2]octane;1,4-diazabicyclo[2.2.2]octane;1,4-dimethylpiperazine;1,4-dimethylpiperidine;4-methylmorpholine;1-methylpiperazine;1-methylpiperidine;4-methylpiperidine;bis(3-methylpyridine);tris(4-methylpyridine);pyrazine-2-carboxamide;pyrazine-2-carboxylic acid;pyridine;pyridine-2-carboxamide;pyridine-2-carboxylic acid

C105H163N25O7 — CID 160754568

About 1-azabicyclo[2.2.2]octane;1,4-diazabicyclo[2.2.2]octane;1,4-dimethylpiperazine;1,4-dimethylpiperidine;4-methylmorpholine;1-methylpiperazine;1-methylpiperidine;4-methylpiperidine;bis(3-methylpyridine);tris(4-methylpyridine);pyrazine-2-carboxamide;pyrazine-2-carboxylic acid;pyridine;pyridine-2-carboxamide;pyridine-2-carboxylic acid

1-azabicyclo[2.2.2]octane;1,4-diazabicyclo[2.2.2]octane;1,4-dimethylpiperazine;1,4-dimethylpiperidine;4-methylmorpholine;1-methylpiperazine;1-methylpiperidine;4-methylpiperidine;bis(3-methylpyridine);tris(4-methylpyridine);pyrazine-2-carboxamide;pyrazine-2-carboxylic acid;pyridine;pyridine-2-carboxamide;pyridine-2-carboxylic acid (PubChem CID 160754568) has the molecular formula C105H163N25O7 and a molecular weight of 1887.63 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octane;1,4-diazabicyclo[2.2.2]octane;1,4-dimethylpiperazine;1,4-dimethylpiperidine;4-methylmorpholine;1-methylpiperazine;1-methylpiperidine;4-methylpiperidine;bis(3-methylpyridine);tris(4-methylpyridine);pyrazine-2-carboxamide;pyrazine-2-carboxylic acid;pyridine;pyridine-2-carboxamide;pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-azabicyclo[2.2.2]octane;1,4-diazabicyclo[2.2.2]octane;1,4-dimethylpiperazine;1,4-dimethylpiperidine;4-methylmorpholine;1-methylpiperazine;1-methylpiperidine;4-methylpiperidine;bis(3-methylpyridine);tris(4-methylpyridine);pyrazine-2-carboxamide;pyrazine-2-carboxylic acid;pyridine;pyridine-2-carboxamide;pyridine-2-carboxylic acid
• PubChem CID: 160754568
• Molecular Formula: C105H163N25O7
• Molecular Weight: 1887.63 g/mol
• Exact Mass: 1886.32
• IUPAC Name: 1-azabicyclo[2.2.2]octane;1,4-diazabicyclo[2.2.2]octane;1,4-dimethylpiperazine;1,4-dimethylpiperidine;4-methylmorpholine;1-methylpiperazine;1-methylpiperidine;4-methylpiperidine;bis(3-methylpyridine);tris(4-methylpyridine);pyrazine-2-carboxamide;pyrazine-2-carboxylic acid;pyridine;pyridine-2-carboxamide;pyridine-2-carboxylic acid
• SMILES: C1CN2CCC1CC2.C1CN2CCN1CC2.CC1CCN(C)CC1.CC1CCNCC1.CN1CCCCC1.CN1CCN(C)CC1.CN1CCNCC1.CN1CCOCC1.Cc1cccnc1.Cc1cccnc1.Cc1ccncc1.Cc1ccncc1.Cc1ccncc1.NC(=O)c1ccccn1.NC(=O)c1cnccn1.O=C(O)c1ccccn1.O=C(O)c1cnccn1.c1ccncc1
• InChI: InChI=1S/C7H13N.C7H15N.C6H6N2O.C6H12N2.C6H14N2.C6H5NO2.C6H13N.5C6H7N.C6H13N.C5H5N3O.C5H4N2O2.C5H12N2.C5H11NO.C5H5N/c1-4-8-5-2-7(1)3-6-8;1-7-3-5-8(2)6-4-7;7-6(9)5-3-1-2-4-8-5;1-2-8-5-3-7(1)4-6-8;1-7-3-5-8(2)6-4-7;8-6(9)5-3-1-2-4-7-5;4*1-6-2-4-7-5-3-6;2*1-6-3-2-4-7-5-6;1-7-5-3-2-4-6-7;6-5(9)4-3-7-1-2-8-4;8-5(9)4-3-6-1-2-7-4;1-7-4-2-6-3-5-7;1-6-2-4-7-5-3-6;1-2-4-6-5-3-1/h7H,1-6H2;7H,3-6H2,1-2H3;1-4H,(H2,7,9);1-6H2;3-6H2,1-2H3;1-4H,(H,8,9);6-7H,2-5H2,1H3;5*2-5H,1H3;2-6H2,1H3;1-3H,(H2,6,9);1-3H,(H,8,9);6H,2-5H2,1H3;2-5H2,1H3;1-5H
• InChIKey: RXGLUFRTFFRHSA-UHFFFAOYSA-N
• XLogP: 12.25
• TPSA: 377.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 28
• Rotatable Bonds: 4
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1887.63
LogP ≤ 5	12.25
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octane;1,4-diazabicyclo[2.2.2]octane;1,4-dimethylpiperazine;1,4-dimethylpiperidine;4-methylmorpholine;1-methylpiperazine;1-methylpiperidine;4-methylpiperidine;bis(3-methylpyridine);tris(4-methylpyridine);pyrazine-2-carboxamide;pyrazine-2-carboxylic acid;pyridine;pyridine-2-carboxamide;pyridine-2-carboxylic acid?

The IUPAC name of 1-azabicyclo[2.2.2]octane;1,4-diazabicyclo[2.2.2]octane;1,4-dimethylpiperazine;1,4-dimethylpiperidine;4-methylmorpholine;1-methylpiperazine;1-methylpiperidine;4-methylpiperidine;bis(3-methylpyridine);tris(4-methylpyridine);pyrazine-2-carboxamide;pyrazine-2-carboxylic acid;pyridine;pyridine-2-carboxamide;pyridine-2-carboxylic acid (CID 160754568) is 1-azabicyclo[2.2.2]octane;1,4-diazabicyclo[2.2.2]octane;1,4-dimethylpiperazine;1,4-dimethylpiperidine;4-methylmorpholine;1-methylpiperazine;1-methylpiperidine;4-methylpiperidine;bis(3-methylpyridine);tris(4-methylpyridine);pyrazine-2-carboxamide;pyrazine-2-carboxylic acid;pyridine;pyridine-2-carboxamide;pyridine-2-carboxylic acid.

What is the SMILES notation for 1-azabicyclo[2.2.2]octane;1,4-diazabicyclo[2.2.2]octane;1,4-dimethylpiperazine;1,4-dimethylpiperidine;4-methylmorpholine;1-methylpiperazine;1-methylpiperidine;4-methylpiperidine;bis(3-methylpyridine);tris(4-methylpyridine);pyrazine-2-carboxamide;pyrazine-2-carboxylic acid;pyridine;pyridine-2-carboxamide;pyridine-2-carboxylic acid?

The canonical SMILES for 1-azabicyclo[2.2.2]octane;1,4-diazabicyclo[2.2.2]octane;1,4-dimethylpiperazine;1,4-dimethylpiperidine;4-methylmorpholine;1-methylpiperazine;1-methylpiperidine;4-methylpiperidine;bis(3-methylpyridine);tris(4-methylpyridine);pyrazine-2-carboxamide;pyrazine-2-carboxylic acid;pyridine;pyridine-2-carboxamide;pyridine-2-carboxylic acid is C1CN2CCC1CC2.C1CN2CCN1CC2.CC1CCN(C)CC1.CC1CCNCC1.CN1CCCCC1.CN1CCN(C)CC1.CN1CCNCC1.CN1CCOCC1.Cc1cccnc1.Cc1cccnc1.Cc1ccncc1.Cc1ccncc1.Cc1ccncc1.NC(=O)c1ccccn1.NC(=O)c1cnccn1.O=C(O)c1ccccn1.O=C(O)c1cnccn1.c1ccncc1.

What is the InChIKey of 1-azabicyclo[2.2.2]octane;1,4-diazabicyclo[2.2.2]octane;1,4-dimethylpiperazine;1,4-dimethylpiperidine;4-methylmorpholine;1-methylpiperazine;1-methylpiperidine;4-methylpiperidine;bis(3-methylpyridine);tris(4-methylpyridine);pyrazine-2-carboxamide;pyrazine-2-carboxylic acid;pyridine;pyridine-2-carboxamide;pyridine-2-carboxylic acid?

The InChIKey is RXGLUFRTFFRHSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N.C7H15N.C6H6N2O.C6H12N2.C6H14N2.C6H5NO2.C6H13N.5C6H7N.C6H13N.C5H5N3O.C5H4N2O2.C5H12N2.C5H11NO.C5H5N/c1-4-8-5-2-7(1)3-6-8;1-7-3-5-8(2)6-4-7;7-6(9)5-3-1-2-4-8-5;1-2-8-5-3-7(1)4-6-8;1-7-3-5-8(2)6-4-7;8-6(9)5-3-1-2-4-7-5;4*1-6-2-4-7-5-3-6;2*1-6-3-2-4-7-5-6;1-7-5-3-2-4-6-7;6-5(9)4-3-7-1-2-8-4;8-5(9)4-3-6-1-2-7-4;1-7-4-2-6-3-5-7;1-6-2-4-7-5-3-6;1-2-4-6-5-3-1/h7H,1-6H2;7H,3-6H2,1-2H3;1-4H,(H2,7,9);1-6H2;3-6H2,1-2H3;1-4H,(H,8,9);6-7H,2-5H2,1H3;5*2-5H,1H3;2-6H2,1H3;1-3H,(H2,6,9);1-3H,(H,8,9);6H,2-5H2,1H3;2-5H2,1H3;1-5H.

What are the key properties of 1-azabicyclo[2.2.2]octane;1,4-diazabicyclo[2.2.2]octane;1,4-dimethylpiperazine;1,4-dimethylpiperidine;4-methylmorpholine;1-methylpiperazine;1-methylpiperidine;4-methylpiperidine;bis(3-methylpyridine);tris(4-methylpyridine);pyrazine-2-carboxamide;pyrazine-2-carboxylic acid;pyridine;pyridine-2-carboxamide;pyridine-2-carboxylic acid?

1-azabicyclo[2.2.2]octane;1,4-diazabicyclo[2.2.2]octane;1,4-dimethylpiperazine;1,4-dimethylpiperidine;4-methylmorpholine;1-methylpiperazine;1-methylpiperidine;4-methylpiperidine;bis(3-methylpyridine);tris(4-methylpyridine);pyrazine-2-carboxamide;pyrazine-2-carboxylic acid;pyridine;pyridine-2-carboxamide;pyridine-2-carboxylic acid has a molecular weight of 1887.63 g/mol, XLogP of 12.25, 4 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 1-azabicyclo[2.2.2]octane;1,4-diazabicyclo[2.2.2]octane;1,4-dimethylpiperazine;1,4-dimethylpiperidine;4-methylmorpholine;1-methylpiperazine;1-methylpiperidine;4-methylpiperidine;bis(3-methylpyridine);tris(4-methylpyridine);pyrazine-2-carboxamide;pyrazine-2-carboxylic acid;pyridine;pyridine-2-carboxamide;pyridine-2-carboxylic acid is sourced from PubChem (CID 160754568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).