1,3,4,6,7,8,9,9a-octahydropyrido[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-1,2-benzothiazole;bis(2,3-dihydro-1H-indene);2,3-dihydro-1H-indole;methane;oxane;piperidine;1,2,3,4-tetrahydronaphthalene
C117H182N8O3S — CID 157423270
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1,3,4,6,7,8,9,9a-octahydropyrido[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-1,2-benzothiazole;bis(2,3-dihydro-1H-indene);2,3-dihydro-1H-indole;methane;oxane;piperidine;1,2,3,4-tetrahydronaphthalene
SMILESC.C1CC2(C1)CNC2.C1CC2CC1CN2.C1CC2CCC(C1)N2.C1CC2CCC1C2.C1CC2CCC1CC2.C1CC2CCC1CN2.C1CCCCC1.C1CCN2CCOCC2C1.C1CCNCC1.C1CCOCC1.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCCC2.c1ccc2c(c1)CCN2.c1ccc2c(c1)CCO2.c1ccc2c(c1)CNS2
InChIInChI=1S/C10H12.2C9H10.C8H15NO.C8H9N.C8H8O.C8H14.C7H7NS.2C7H13N.C7H12.2C6H11N.C6H12.C5H11N.C5H10O.CH4/c1-2-6-10-8-4-3-7-9(10)5-1;2*1-2-5-9-7-3-6-8(9)4-1;1-2-4-9-5-6-10-7-8(9)3-1;2*1-2-4-8-7(3-1)5-6-9-8;1-2-8-5-3-7(1)4-6-8;1-2-4-7-6(3-1)5-8-9-7;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;/h1-2,5-6H,3-4,7-8H2;2*1-2,4-5H,3,6-7H2;8H,1-7H2;1-4,9H,5-6H2;1-4H,5-6H2;7-8H,1-6H2;1-4,8H,5H2;2*6-8H,1-5H2;6-7H,1-5H2;5-7H,1-4H2;7H,1-5H2;1-6H2;6H,1-5H2;1-5H2;1H4
InChIKeyBPQUSPBMHZPJGQ-UHFFFAOYSA-N
MW1780.86 g/mol
LogP26.52
Rot. Bonds
About 1,3,4,6,7,8,9,9a-octahydropyrido[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-1,2-benzothiazole;bis(2,3-dihydro-1H-indene);2,3-dihydro-1H-indole;methane;oxane;piperidine;1,2,3,4-tetrahydronaphthalene
1,3,4,6,7,8,9,9a-octahydropyrido[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-1,2-benzothiazole;bis(2,3-dihydro-1H-indene);2,3-dihydro-1H-indole;methane;oxane;piperidine;1,2,3,4-tetrahydronaphthalene (PubChem CID 157423270) has the molecular formula C117H182N8O3S and a molecular weight of 1780.86 g/mol. Its IUPAC name is 1,3,4,6,7,8,9,9a-octahydropyrido[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-1,2-benzothiazole;bis(2,3-dihydro-1H-indene);2,3-dihydro-1H-indole;methane;oxane;piperidine;1,2,3,4-tetrahydronaphthalene.
Molecular Properties
| Compound Name | 1,3,4,6,7,8,9,9a-octahydropyrido[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-1,2-benzothiazole;bis(2,3-dihydro-1H-indene);2,3-dihydro-1H-indole;methane;oxane;piperidine;1,2,3,4-tetrahydronaphthalene |
|---|---|
| PubChem CID | 157423270 |
| Molecular Formula | C117H182N8O3S |
| Molecular Weight | 1780.86 g/mol |
| Exact Mass | 1779.41 |
| IUPAC Name | 1,3,4,6,7,8,9,9a-octahydropyrido[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-1,2-benzothiazole;bis(2,3-dihydro-1H-indene);2,3-dihydro-1H-indole;methane;oxane;piperidine;1,2,3,4-tetrahydronaphthalene |
| SMILES | C.C1CC2(C1)CNC2.C1CC2CC1CN2.C1CC2CCC(C1)N2.C1CC2CCC1C2.C1CC2CCC1CC2.C1CC2CCC1CN2.C1CCCCC1.C1CCN2CCOCC2C1.C1CCNCC1.C1CCOCC1.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCCC2.c1ccc2c(c1)CCN2.c1ccc2c(c1)CCO2.c1ccc2c(c1)CNS2 |
| InChI | InChI=1S/C10H12.2C9H10.C8H15NO.C8H9N.C8H8O.C8H14.C7H7NS.2C7H13N.C7H12.2C6H11N.C6H12.C5H11N.C5H10O.CH4/c1-2-6-10-8-4-3-7-9(10)5-1;2*1-2-5-9-7-3-6-8(9)4-1;1-2-4-9-5-6-10-7-8(9)3-1;2*1-2-4-8-7(3-1)5-6-9-8;1-2-8-5-3-7(1)4-6-8;1-2-4-7-6(3-1)5-8-9-7;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;/h1-2,5-6H,3-4,7-8H2;2*1-2,4-5H,3,6-7H2;8H,1-7H2;1-4,9H,5-6H2;1-4H,5-6H2;7-8H,1-6H2;1-4,8H,5H2;2*6-8H,1-5H2;6-7H,1-5H2;5-7H,1-4H2;7H,1-5H2;1-6H2;6H,1-5H2;1-5H2;1H4 |
| InChIKey | BPQUSPBMHZPJGQ-UHFFFAOYSA-N |
| XLogP | 26.52 |
| TPSA | 115.14 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 12 |
| Rotatable Bonds | |
| Heavy Atoms | 129 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1780.86 |
| LogP ≤ 5 | 26.52 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 1,3,4,6,7,8,9,9a-octahydropyrido[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-1,2-benzothiazole;bis(2,3-dihydro-1H-indene);2,3-dihydro-1H-indole;methane;oxane;piperidine;1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 1,3,4,6,7,8,9,9a-octahydropyrido[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-1,2-benzothiazole;bis(2,3-dihydro-1H-indene);2,3-dihydro-1H-indole;methane;oxane;piperidine;1,2,3,4-tetrahydronaphthalene (CID 157423270) is 1,3,4,6,7,8,9,9a-octahydropyrido[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-1,2-benzothiazole;bis(2,3-dihydro-1H-indene);2,3-dihydro-1H-indole;methane;oxane;piperidine;1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 1,3,4,6,7,8,9,9a-octahydropyrido[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-1,2-benzothiazole;bis(2,3-dihydro-1H-indene);2,3-dihydro-1H-indole;methane;oxane;piperidine;1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 1,3,4,6,7,8,9,9a-octahydropyrido[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-1,2-benzothiazole;bis(2,3-dihydro-1H-indene);2,3-dihydro-1H-indole;methane;oxane;piperidine;1,2,3,4-tetrahydronaphthalene is C.C1CC2(C1)CNC2.C1CC2CC1CN2.C1CC2CCC(C1)N2.C1CC2CCC1C2.C1CC2CCC1CC2.C1CC2CCC1CN2.C1CCCCC1.C1CCN2CCOCC2C1.C1CCNCC1.C1CCOCC1.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCCC2.c1ccc2c(c1)CCN2.c1ccc2c(c1)CCO2.c1ccc2c(c1)CNS2.
What is the InChIKey of 1,3,4,6,7,8,9,9a-octahydropyrido[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-1,2-benzothiazole;bis(2,3-dihydro-1H-indene);2,3-dihydro-1H-indole;methane;oxane;piperidine;1,2,3,4-tetrahydronaphthalene?
The InChIKey is BPQUSPBMHZPJGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12.2C9H10.C8H15NO.C8H9N.C8H8O.C8H14.C7H7NS.2C7H13N.C7H12.2C6H11N.C6H12.C5H11N.C5H10O.CH4/c1-2-6-10-8-4-3-7-9(10)5-1;2*1-2-5-9-7-3-6-8(9)4-1;1-2-4-9-5-6-10-7-8(9)3-1;2*1-2-4-8-7(3-1)5-6-9-8;1-2-8-5-3-7(1)4-6-8;1-2-4-7-6(3-1)5-8-9-7;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;/h1-2,5-6H,3-4,7-8H2;2*1-2,4-5H,3,6-7H2;8H,1-7H2;1-4,9H,5-6H2;1-4H,5-6H2;7-8H,1-6H2;1-4,8H,5H2;2*6-8H,1-5H2;6-7H,1-5H2;5-7H,1-4H2;7H,1-5H2;1-6H2;6H,1-5H2;1-5H2;1H4.
What are the key properties of 1,3,4,6,7,8,9,9a-octahydropyrido[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-1,2-benzothiazole;bis(2,3-dihydro-1H-indene);2,3-dihydro-1H-indole;methane;oxane;piperidine;1,2,3,4-tetrahydronaphthalene?
1,3,4,6,7,8,9,9a-octahydropyrido[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-1,2-benzothiazole;bis(2,3-dihydro-1H-indene);2,3-dihydro-1H-indole;methane;oxane;piperidine;1,2,3,4-tetrahydronaphthalene has a molecular weight of 1780.86 g/mol, XLogP of 26.52, 0 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4,6,7,8,9,9a-octahydropyrido[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-1,2-benzothiazole;bis(2,3-dihydro-1H-indene);2,3-dihydro-1H-indole;methane;oxane;piperidine;1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 157423270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157423270 — identifiers, structure, computed properties (public domain)
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