1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;2-azabicyclo[2.2.1]heptane;2-azabicyclo[2.2.2]octane;8-azabicyclo[3.2.1]octane;2-azaspiro[3.3]heptane;bicyclo[2.2.1]heptane;bicyclo[2.2.2]octane;cyclohexane;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;bis(2,3-dihydro-1H-indene);2,3-dihydro-1H-indole;methane;oxane;piperidine;1,2,3,4-tetrahydroisoquinoline
C118H189N9O3S — CID 159846252
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;2-azabicyclo[2.2.1]heptane;2-azabicyclo[2.2.2]octane;8-azabicyclo[3.2.1]octane;2-azaspiro[3.3]heptane;bicyclo[2.2.1]heptane;bicyclo[2.2.2]octane;cyclohexane;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;bis(2,3-dihydro-1H-indene);2,3-dihydro-1H-indole;methane;oxane;piperidine;1,2,3,4-tetrahydroisoquinoline
SMILESC.C.C.C1CC2(C1)CNC2.C1CC2CC1CN2.C1CC2CCC(C1)N2.C1CC2CCC1C2.C1CC2CCC1CC2.C1CC2CCC1CN2.C1CCCCC1.C1CCNCC1.C1CCOCC1.C1CN2CCOCC2CN1.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCN2.c1ccc2c(c1)CCNC2.c1ccc2c(c1)CCO2.c1ccc2c(c1)CCS2
InChIInChI=1S/C9H11N.2C9H10.C8H9N.C8H8O.C8H8S.C8H14.C7H14N2O.2C7H13N.C7H12.2C6H11N.C6H12.C5H11N.C5H10O.3CH4/c1-2-4-9-7-10-6-5-8(9)3-1;2*1-2-5-9-7-3-6-8(9)4-1;3*1-2-4-8-7(3-1)5-6-9-8;1-2-8-5-3-7(1)4-6-8;1-2-9-3-4-10-6-7(9)5-8-1;1-3-7-4-2-6(1)5-8-7;1-2-6-4-5-7(3-1)8-6;1-2-7-4-3-6(1)5-7;1-2-6-3-5(1)4-7-6;1-2-6(3-1)4-7-5-6;3*1-2-4-6-5-3-1;;;/h1-4,10H,5-7H2;2*1-2,4-5H,3,6-7H2;1-4,9H,5-6H2;2*1-4H,5-6H2;7-8H,1-6H2;7-8H,1-6H2;2*6-8H,1-5H2;6-7H,1-5H2;5-7H,1-4H2;7H,1-5H2;1-6H2;6H,1-5H2;1-5H2;3*1H4
InChIKeyNPINMQUBLUKOGC-UHFFFAOYSA-N
MW1813.94 g/mol
LogP25.52
Rot. Bonds
About 1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;2-azabicyclo[2.2.1]heptane;2-azabicyclo[2.2.2]octane;8-azabicyclo[3.2.1]octane;2-azaspiro[3.3]heptane;bicyclo[2.2.1]heptane;bicyclo[2.2.2]octane;cyclohexane;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;bis(2,3-dihydro-1H-indene);2,3-dihydro-1H-indole;methane;oxane;piperidine;1,2,3,4-tetrahydroisoquinoline
1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;2-azabicyclo[2.2.1]heptane;2-azabicyclo[2.2.2]octane;8-azabicyclo[3.2.1]octane;2-azaspiro[3.3]heptane;bicyclo[2.2.1]heptane;bicyclo[2.2.2]octane;cyclohexane;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;bis(2,3-dihydro-1H-indene);2,3-dihydro-1H-indole;methane;oxane;piperidine;1,2,3,4-tetrahydroisoquinoline (PubChem CID 159846252) has the molecular formula C118H189N9O3S and a molecular weight of 1813.94 g/mol. Its IUPAC name is 1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;2-azabicyclo[2.2.1]heptane;2-azabicyclo[2.2.2]octane;8-azabicyclo[3.2.1]octane;2-azaspiro[3.3]heptane;bicyclo[2.2.1]heptane;bicyclo[2.2.2]octane;cyclohexane;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;bis(2,3-dihydro-1H-indene);2,3-dihydro-1H-indole;methane;oxane;piperidine;1,2,3,4-tetrahydroisoquinoline.
Molecular Properties
| Compound Name | 1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;2-azabicyclo[2.2.1]heptane;2-azabicyclo[2.2.2]octane;8-azabicyclo[3.2.1]octane;2-azaspiro[3.3]heptane;bicyclo[2.2.1]heptane;bicyclo[2.2.2]octane;cyclohexane;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;bis(2,3-dihydro-1H-indene);2,3-dihydro-1H-indole;methane;oxane;piperidine;1,2,3,4-tetrahydroisoquinoline |
|---|---|
| PubChem CID | 159846252 |
| Molecular Formula | C118H189N9O3S |
| Molecular Weight | 1813.94 g/mol |
| Exact Mass | 1812.46 |
| IUPAC Name | 1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;2-azabicyclo[2.2.1]heptane;2-azabicyclo[2.2.2]octane;8-azabicyclo[3.2.1]octane;2-azaspiro[3.3]heptane;bicyclo[2.2.1]heptane;bicyclo[2.2.2]octane;cyclohexane;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;bis(2,3-dihydro-1H-indene);2,3-dihydro-1H-indole;methane;oxane;piperidine;1,2,3,4-tetrahydroisoquinoline |
| SMILES | C.C.C.C1CC2(C1)CNC2.C1CC2CC1CN2.C1CC2CCC(C1)N2.C1CC2CCC1C2.C1CC2CCC1CC2.C1CC2CCC1CN2.C1CCCCC1.C1CCNCC1.C1CCOCC1.C1CN2CCOCC2CN1.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCN2.c1ccc2c(c1)CCNC2.c1ccc2c(c1)CCO2.c1ccc2c(c1)CCS2 |
| InChI | InChI=1S/C9H11N.2C9H10.C8H9N.C8H8O.C8H8S.C8H14.C7H14N2O.2C7H13N.C7H12.2C6H11N.C6H12.C5H11N.C5H10O.3CH4/c1-2-4-9-7-10-6-5-8(9)3-1;2*1-2-5-9-7-3-6-8(9)4-1;3*1-2-4-8-7(3-1)5-6-9-8;1-2-8-5-3-7(1)4-6-8;1-2-9-3-4-10-6-7(9)5-8-1;1-3-7-4-2-6(1)5-8-7;1-2-6-4-5-7(3-1)8-6;1-2-7-4-3-6(1)5-7;1-2-6-3-5(1)4-7-6;1-2-6(3-1)4-7-5-6;3*1-2-4-6-5-3-1;;;/h1-4,10H,5-7H2;2*1-2,4-5H,3,6-7H2;1-4,9H,5-6H2;2*1-4H,5-6H2;7-8H,1-6H2;7-8H,1-6H2;2*6-8H,1-5H2;6-7H,1-5H2;5-7H,1-4H2;7H,1-5H2;1-6H2;6H,1-5H2;1-5H2;3*1H4 |
| InChIKey | NPINMQUBLUKOGC-UHFFFAOYSA-N |
| XLogP | 25.52 |
| TPSA | 127.17 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 13 |
| Rotatable Bonds | |
| Heavy Atoms | 131 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1813.94 |
| LogP ≤ 5 | 25.52 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 13 |
Frequently Asked Questions
What is the IUPAC name of 1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;2-azabicyclo[2.2.1]heptane;2-azabicyclo[2.2.2]octane;8-azabicyclo[3.2.1]octane;2-azaspiro[3.3]heptane;bicyclo[2.2.1]heptane;bicyclo[2.2.2]octane;cyclohexane;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;bis(2,3-dihydro-1H-indene);2,3-dihydro-1H-indole;methane;oxane;piperidine;1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;2-azabicyclo[2.2.1]heptane;2-azabicyclo[2.2.2]octane;8-azabicyclo[3.2.1]octane;2-azaspiro[3.3]heptane;bicyclo[2.2.1]heptane;bicyclo[2.2.2]octane;cyclohexane;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;bis(2,3-dihydro-1H-indene);2,3-dihydro-1H-indole;methane;oxane;piperidine;1,2,3,4-tetrahydroisoquinoline (CID 159846252) is 1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;2-azabicyclo[2.2.1]heptane;2-azabicyclo[2.2.2]octane;8-azabicyclo[3.2.1]octane;2-azaspiro[3.3]heptane;bicyclo[2.2.1]heptane;bicyclo[2.2.2]octane;cyclohexane;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;bis(2,3-dihydro-1H-indene);2,3-dihydro-1H-indole;methane;oxane;piperidine;1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;2-azabicyclo[2.2.1]heptane;2-azabicyclo[2.2.2]octane;8-azabicyclo[3.2.1]octane;2-azaspiro[3.3]heptane;bicyclo[2.2.1]heptane;bicyclo[2.2.2]octane;cyclohexane;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;bis(2,3-dihydro-1H-indene);2,3-dihydro-1H-indole;methane;oxane;piperidine;1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;2-azabicyclo[2.2.1]heptane;2-azabicyclo[2.2.2]octane;8-azabicyclo[3.2.1]octane;2-azaspiro[3.3]heptane;bicyclo[2.2.1]heptane;bicyclo[2.2.2]octane;cyclohexane;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;bis(2,3-dihydro-1H-indene);2,3-dihydro-1H-indole;methane;oxane;piperidine;1,2,3,4-tetrahydroisoquinoline is C.C.C.C1CC2(C1)CNC2.C1CC2CC1CN2.C1CC2CCC(C1)N2.C1CC2CCC1C2.C1CC2CCC1CC2.C1CC2CCC1CN2.C1CCCCC1.C1CCNCC1.C1CCOCC1.C1CN2CCOCC2CN1.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCN2.c1ccc2c(c1)CCNC2.c1ccc2c(c1)CCO2.c1ccc2c(c1)CCS2.
What is the InChIKey of 1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;2-azabicyclo[2.2.1]heptane;2-azabicyclo[2.2.2]octane;8-azabicyclo[3.2.1]octane;2-azaspiro[3.3]heptane;bicyclo[2.2.1]heptane;bicyclo[2.2.2]octane;cyclohexane;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;bis(2,3-dihydro-1H-indene);2,3-dihydro-1H-indole;methane;oxane;piperidine;1,2,3,4-tetrahydroisoquinoline?
The InChIKey is NPINMQUBLUKOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N.2C9H10.C8H9N.C8H8O.C8H8S.C8H14.C7H14N2O.2C7H13N.C7H12.2C6H11N.C6H12.C5H11N.C5H10O.3CH4/c1-2-4-9-7-10-6-5-8(9)3-1;2*1-2-5-9-7-3-6-8(9)4-1;3*1-2-4-8-7(3-1)5-6-9-8;1-2-8-5-3-7(1)4-6-8;1-2-9-3-4-10-6-7(9)5-8-1;1-3-7-4-2-6(1)5-8-7;1-2-6-4-5-7(3-1)8-6;1-2-7-4-3-6(1)5-7;1-2-6-3-5(1)4-7-6;1-2-6(3-1)4-7-5-6;3*1-2-4-6-5-3-1;;;/h1-4,10H,5-7H2;2*1-2,4-5H,3,6-7H2;1-4,9H,5-6H2;2*1-4H,5-6H2;7-8H,1-6H2;7-8H,1-6H2;2*6-8H,1-5H2;6-7H,1-5H2;5-7H,1-4H2;7H,1-5H2;1-6H2;6H,1-5H2;1-5H2;3*1H4.
What are the key properties of 1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;2-azabicyclo[2.2.1]heptane;2-azabicyclo[2.2.2]octane;8-azabicyclo[3.2.1]octane;2-azaspiro[3.3]heptane;bicyclo[2.2.1]heptane;bicyclo[2.2.2]octane;cyclohexane;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;bis(2,3-dihydro-1H-indene);2,3-dihydro-1H-indole;methane;oxane;piperidine;1,2,3,4-tetrahydroisoquinoline?
1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;2-azabicyclo[2.2.1]heptane;2-azabicyclo[2.2.2]octane;8-azabicyclo[3.2.1]octane;2-azaspiro[3.3]heptane;bicyclo[2.2.1]heptane;bicyclo[2.2.2]octane;cyclohexane;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;bis(2,3-dihydro-1H-indene);2,3-dihydro-1H-indole;methane;oxane;piperidine;1,2,3,4-tetrahydroisoquinoline has a molecular weight of 1813.94 g/mol, XLogP of 25.52, 0 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazine;2-azabicyclo[2.2.1]heptane;2-azabicyclo[2.2.2]octane;8-azabicyclo[3.2.1]octane;2-azaspiro[3.3]heptane;bicyclo[2.2.1]heptane;bicyclo[2.2.2]octane;cyclohexane;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;bis(2,3-dihydro-1H-indene);2,3-dihydro-1H-indole;methane;oxane;piperidine;1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 159846252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159846252 — identifiers, structure, computed properties (public domain)
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