2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine;1,2,3,5,6,7,8,8a-octahydroindolizine;2-azabicyclo[2.2.1]heptane;8-azabicyclo[3.2.1]octane;bis(1-azaspiro[4.4]nonane);azepane;cycloheptane;cyclopentane;methane;tris(piperidine)

C78H156N10O — CID 161114694

About 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine;1,2,3,5,6,7,8,8a-octahydroindolizine;2-azabicyclo[2.2.1]heptane;8-azabicyclo[3.2.1]octane;bis(1-azaspiro[4.4]nonane);azepane;cycloheptane;cyclopentane;methane;tris(piperidine)

2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine;1,2,3,5,6,7,8,8a-octahydroindolizine;2-azabicyclo[2.2.1]heptane;8-azabicyclo[3.2.1]octane;bis(1-azaspiro[4.4]nonane);azepane;cycloheptane;cyclopentane;methane;tris(piperidine) (PubChem CID 161114694) has the molecular formula C78H156N10O and a molecular weight of 1250.17 g/mol. Its IUPAC name is 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine;1,2,3,5,6,7,8,8a-octahydroindolizine;2-azabicyclo[2.2.1]heptane;8-azabicyclo[3.2.1]octane;bis(1-azaspiro[4.4]nonane);azepane;cycloheptane;cyclopentane;methane;tris(piperidine).

Molecular Properties

• Compound Name: 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine;1,2,3,5,6,7,8,8a-octahydroindolizine;2-azabicyclo[2.2.1]heptane;8-azabicyclo[3.2.1]octane;bis(1-azaspiro[4.4]nonane);azepane;cycloheptane;cyclopentane;methane;tris(piperidine)
• PubChem CID: 161114694
• Molecular Formula: C78H156N10O
• Molecular Weight: 1250.17 g/mol
• Exact Mass: 1249.25
• IUPAC Name: 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine;1,2,3,5,6,7,8,8a-octahydroindolizine;2-azabicyclo[2.2.1]heptane;8-azabicyclo[3.2.1]octane;bis(1-azaspiro[4.4]nonane);azepane;cycloheptane;cyclopentane;methane;tris(piperidine)
• SMILES: C.C1CC2CC1CN2.C1CC2CCC(C1)N2.C1CC2NCCOC2C1.C1CCC2(C1)CCCN2.C1CCC2(C1)CCCN2.C1CCCC1.C1CCCCCC1.C1CCCNCC1.C1CCN2CCCC2C1.C1CCNCC1.C1CCNCC1.C1CCNCC1
• InChI: InChI=1S/3C8H15N.C7H13NO.C7H13N.C7H14.C6H11N.C6H13N.3C5H11N.C5H10.CH4/c1-2-6-9-7-3-5-8(9)4-1;2*1-2-5-8(4-1)6-3-7-9-8;1-2-6-7(3-1)9-5-4-8-6;1-2-6-4-5-7(3-1)8-6;1-2-4-6-7-5-3-1;1-2-6-3-5(1)4-7-6;1-2-4-6-7-5-3-1;3*1-2-4-6-5-3-1;1-2-4-5-3-1;/h8H,1-7H2;2*9H,1-7H2;6-8H,1-5H2;6-8H,1-5H2;1-7H2;5-7H,1-4H2;7H,1-6H2;3*6H,1-5H2;1-5H2;1H4
• InChIKey: UKDTUWJVWSAABK-UHFFFAOYSA-N
• XLogP: 16.32
• TPSA: 120.74 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1250.17
LogP ≤ 5	16.32
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine;1,2,3,5,6,7,8,8a-octahydroindolizine;2-azabicyclo[2.2.1]heptane;8-azabicyclo[3.2.1]octane;bis(1-azaspiro[4.4]nonane);azepane;cycloheptane;cyclopentane;methane;tris(piperidine)?

The IUPAC name of 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine;1,2,3,5,6,7,8,8a-octahydroindolizine;2-azabicyclo[2.2.1]heptane;8-azabicyclo[3.2.1]octane;bis(1-azaspiro[4.4]nonane);azepane;cycloheptane;cyclopentane;methane;tris(piperidine) (CID 161114694) is 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine;1,2,3,5,6,7,8,8a-octahydroindolizine;2-azabicyclo[2.2.1]heptane;8-azabicyclo[3.2.1]octane;bis(1-azaspiro[4.4]nonane);azepane;cycloheptane;cyclopentane;methane;tris(piperidine).

What is the SMILES notation for 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine;1,2,3,5,6,7,8,8a-octahydroindolizine;2-azabicyclo[2.2.1]heptane;8-azabicyclo[3.2.1]octane;bis(1-azaspiro[4.4]nonane);azepane;cycloheptane;cyclopentane;methane;tris(piperidine)?

The canonical SMILES for 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine;1,2,3,5,6,7,8,8a-octahydroindolizine;2-azabicyclo[2.2.1]heptane;8-azabicyclo[3.2.1]octane;bis(1-azaspiro[4.4]nonane);azepane;cycloheptane;cyclopentane;methane;tris(piperidine) is C.C1CC2CC1CN2.C1CC2CCC(C1)N2.C1CC2NCCOC2C1.C1CCC2(C1)CCCN2.C1CCC2(C1)CCCN2.C1CCCC1.C1CCCCCC1.C1CCCNCC1.C1CCN2CCCC2C1.C1CCNCC1.C1CCNCC1.C1CCNCC1.

What is the InChIKey of 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine;1,2,3,5,6,7,8,8a-octahydroindolizine;2-azabicyclo[2.2.1]heptane;8-azabicyclo[3.2.1]octane;bis(1-azaspiro[4.4]nonane);azepane;cycloheptane;cyclopentane;methane;tris(piperidine)?

The InChIKey is UKDTUWJVWSAABK-UHFFFAOYSA-N. The full InChI is InChI=1S/3C8H15N.C7H13NO.C7H13N.C7H14.C6H11N.C6H13N.3C5H11N.C5H10.CH4/c1-2-6-9-7-3-5-8(9)4-1;2*1-2-5-8(4-1)6-3-7-9-8;1-2-6-7(3-1)9-5-4-8-6;1-2-6-4-5-7(3-1)8-6;1-2-4-6-7-5-3-1;1-2-6-3-5(1)4-7-6;1-2-4-6-7-5-3-1;3*1-2-4-6-5-3-1;1-2-4-5-3-1;/h8H,1-7H2;2*9H,1-7H2;6-8H,1-5H2;6-8H,1-5H2;1-7H2;5-7H,1-4H2;7H,1-6H2;3*6H,1-5H2;1-5H2;1H4.

What are the key properties of 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine;1,2,3,5,6,7,8,8a-octahydroindolizine;2-azabicyclo[2.2.1]heptane;8-azabicyclo[3.2.1]octane;bis(1-azaspiro[4.4]nonane);azepane;cycloheptane;cyclopentane;methane;tris(piperidine)?

2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine;1,2,3,5,6,7,8,8a-octahydroindolizine;2-azabicyclo[2.2.1]heptane;8-azabicyclo[3.2.1]octane;bis(1-azaspiro[4.4]nonane);azepane;cycloheptane;cyclopentane;methane;tris(piperidine) has a molecular weight of 1250.17 g/mol, XLogP of 16.32, 0 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine;1,2,3,5,6,7,8,8a-octahydroindolizine;2-azabicyclo[2.2.1]heptane;8-azabicyclo[3.2.1]octane;bis(1-azaspiro[4.4]nonane);azepane;cycloheptane;cyclopentane;methane;tris(piperidine) is sourced from PubChem (CID 161114694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).