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;bicyclo[2.2.1]heptane;bicyclo[2.2.2]octane;cyclohexane;2,6-diazaspiro[3.3]heptane;1,3-dihydro-2-benzofuran;2,3-dihydro-1-benzofuran;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1H-indole;2,3-dihydro-1H-isoindole;oxane;piperidine;1,2,3,4-tetrahydroisoquinoline

C₁₁₁H₁₇₂N₁₂O₄S — CID 158871105

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;bicyclo[2.2.1]heptane;bicyclo[2.2.2]octane;cyclohexane;2,6-diazaspiro[3.3]heptane;1,3-dihydro-2-benzofuran;2,3-dihydro-1-benzofuran;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1H-indole;2,3-dihydro-1H-isoindole;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;bicyclo[2.2.1]heptane;bicyclo[2.2.2]octane;cyclohexane;2,6-diazaspiro[3.3]heptane;1,3-dihydro-2-benzofuran;2,3-dihydro-1-benzofuran;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1H-indole;2,3-dihydro-1H-isoindole;oxane;piperidine;1,2,3,4-tetrahydroisoquinoline (PubChem CID 158871105) has the molecular formula C₁₁₁H₁₇₂N₁₂O₄S and a molecular weight of 1770.74 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;bicyclo[2.2.1]heptane;bicyclo[2.2.2]octane;cyclohexane;2,6-diazaspiro[3.3]heptane;1,3-dihydro-2-benzofuran;2,3-dihydro-1-benzofuran;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1H-indole;2,3-dihydro-1H-isoindole;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;bicyclo[2.2.1]heptane;bicyclo[2.2.2]octane;cyclohexane;2,6-diazaspiro[3.3]heptane;1,3-dihydro-2-benzofuran;2,3-dihydro-1-benzofuran;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1H-indole;2,3-dihydro-1H-isoindole;oxane;piperidine;1,2,3,4-tetrahydroisoquinoline
• PubChem CID: 158871105
• Molecular Formula: C₁₁₁H₁₇₂N₁₂O₄S
• Molecular Weight: 1770.74 g/mol
• Exact Mass: 1769.33
• 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;bicyclo[2.2.1]heptane;bicyclo[2.2.2]octane;cyclohexane;2,6-diazaspiro[3.3]heptane;1,3-dihydro-2-benzofuran;2,3-dihydro-1-benzofuran;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1H-indole;2,3-dihydro-1H-isoindole;oxane;piperidine;1,2,3,4-tetrahydroisoquinoline
• SMILES: C1CC2CC1CN2.C1CC2CCC(C1)N2.C1CC2CCC1C2.C1CC2CCC1CC2.C1CC2CCC1CN2.C1CCCCC1.C1CCNCC1.C1CCOCC1.C1CN2CCOCC2CN1.C1NCC12CNC2.c1ccc2c(c1)CCN2.c1ccc2c(c1)CCNC2.c1ccc2c(c1)CCO2.c1ccc2c(c1)CNC2.c1ccc2c(c1)CNS2.c1ccc2c(c1)COC2
• InChI: InChI=1S/C9H11N.2C8H9N.2C8H8O.C8H14.C7H14N2O.C7H7NS.2C7H13N.C7H12.C6H11N.C6H12.C5H10N2.C5H11N.C5H10O/c1-2-4-9-7-10-6-5-8(9)3-1;1-2-4-8-6-9-5-7(8)3-1;1-2-4-8-7(3-1)5-6-9-8;1-2-4-8-6-9-5-7(8)3-1;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;1-2-4-7-6(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;1-2-4-6-5-3-1;1-5(2-6-1)3-7-4-5;2*1-2-4-6-5-3-1/h1-4,10H,5-7H2;2*1-4,9H,5-6H2;2*1-4H,5-6H2;7-8H,1-6H2;7-8H,1-6H2;1-4,8H,5H2;2*6-8H,1-5H2;6-7H,1-5H2;5-7H,1-4H2;1-6H2;6-7H,1-4H2;6H,1-5H2;1-5H2
• InChIKey: JBVVGNBZXUBQAC-UHFFFAOYSA-N
• XLogP: 20.15
• TPSA: 172.49 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 17
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1770.74
LogP ≤ 5	20.15
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	17

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-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;bicyclo[2.2.1]heptane;bicyclo[2.2.2]octane;cyclohexane;2,6-diazaspiro[3.3]heptane;1,3-dihydro-2-benzofuran;2,3-dihydro-1-benzofuran;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1H-indole;2,3-dihydro-1H-isoindole;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;bicyclo[2.2.1]heptane;bicyclo[2.2.2]octane;cyclohexane;2,6-diazaspiro[3.3]heptane;1,3-dihydro-2-benzofuran;2,3-dihydro-1-benzofuran;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1H-indole;2,3-dihydro-1H-isoindole;oxane;piperidine;1,2,3,4-tetrahydroisoquinoline (CID 158871105) 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;bicyclo[2.2.1]heptane;bicyclo[2.2.2]octane;cyclohexane;2,6-diazaspiro[3.3]heptane;1,3-dihydro-2-benzofuran;2,3-dihydro-1-benzofuran;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1H-indole;2,3-dihydro-1H-isoindole;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;bicyclo[2.2.1]heptane;bicyclo[2.2.2]octane;cyclohexane;2,6-diazaspiro[3.3]heptane;1,3-dihydro-2-benzofuran;2,3-dihydro-1-benzofuran;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1H-indole;2,3-dihydro-1H-isoindole;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;bicyclo[2.2.1]heptane;bicyclo[2.2.2]octane;cyclohexane;2,6-diazaspiro[3.3]heptane;1,3-dihydro-2-benzofuran;2,3-dihydro-1-benzofuran;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1H-indole;2,3-dihydro-1H-isoindole;oxane;piperidine;1,2,3,4-tetrahydroisoquinoline is C1CC2CC1CN2.C1CC2CCC(C1)N2.C1CC2CCC1C2.C1CC2CCC1CC2.C1CC2CCC1CN2.C1CCCCC1.C1CCNCC1.C1CCOCC1.C1CN2CCOCC2CN1.C1NCC12CNC2.c1ccc2c(c1)CCN2.c1ccc2c(c1)CCNC2.c1ccc2c(c1)CCO2.c1ccc2c(c1)CNC2.c1ccc2c(c1)CNS2.c1ccc2c(c1)COC2.

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;bicyclo[2.2.1]heptane;bicyclo[2.2.2]octane;cyclohexane;2,6-diazaspiro[3.3]heptane;1,3-dihydro-2-benzofuran;2,3-dihydro-1-benzofuran;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1H-indole;2,3-dihydro-1H-isoindole;oxane;piperidine;1,2,3,4-tetrahydroisoquinoline?

The InChIKey is JBVVGNBZXUBQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N.2C8H9N.2C8H8O.C8H14.C7H14N2O.C7H7NS.2C7H13N.C7H12.C6H11N.C6H12.C5H10N2.C5H11N.C5H10O/c1-2-4-9-7-10-6-5-8(9)3-1;1-2-4-8-6-9-5-7(8)3-1;1-2-4-8-7(3-1)5-6-9-8;1-2-4-8-6-9-5-7(8)3-1;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;1-2-4-7-6(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;1-2-4-6-5-3-1;1-5(2-6-1)3-7-4-5;2*1-2-4-6-5-3-1/h1-4,10H,5-7H2;2*1-4,9H,5-6H2;2*1-4H,5-6H2;7-8H,1-6H2;7-8H,1-6H2;1-4,8H,5H2;2*6-8H,1-5H2;6-7H,1-5H2;5-7H,1-4H2;1-6H2;6-7H,1-4H2;6H,1-5H2;1-5H2.

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;bicyclo[2.2.1]heptane;bicyclo[2.2.2]octane;cyclohexane;2,6-diazaspiro[3.3]heptane;1,3-dihydro-2-benzofuran;2,3-dihydro-1-benzofuran;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1H-indole;2,3-dihydro-1H-isoindole;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;bicyclo[2.2.1]heptane;bicyclo[2.2.2]octane;cyclohexane;2,6-diazaspiro[3.3]heptane;1,3-dihydro-2-benzofuran;2,3-dihydro-1-benzofuran;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1H-indole;2,3-dihydro-1H-isoindole;oxane;piperidine;1,2,3,4-tetrahydroisoquinoline has a molecular weight of 1770.74 g/mol, XLogP of 20.15, 0 rotatable bonds, 11 hydrogen bond donors, and 17 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;bicyclo[2.2.1]heptane;bicyclo[2.2.2]octane;cyclohexane;2,6-diazaspiro[3.3]heptane;1,3-dihydro-2-benzofuran;2,3-dihydro-1-benzofuran;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1H-indole;2,3-dihydro-1H-isoindole;oxane;piperidine;1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 158871105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158871105 — identifiers, structure, computed properties (public domain)

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