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;bicyclo[2.2.1]heptane;bicyclo[2.2.2]octane;cyclohexane;2,6-diazaspiro[3.3]heptane;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

C116H181N9O3S — CID 161307504

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;bicyclo[2.2.1]heptane;bicyclo[2.2.2]octane;cyclohexane;2,6-diazaspiro[3.3]heptane;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;bicyclo[2.2.1]heptane;bicyclo[2.2.2]octane;cyclohexane;2,6-diazaspiro[3.3]heptane;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 161307504) has the molecular formula C116H181N9O3S and a molecular weight of 1781.85 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;bicyclo[2.2.1]heptane;bicyclo[2.2.2]octane;cyclohexane;2,6-diazaspiro[3.3]heptane;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;bicyclo[2.2.1]heptane;bicyclo[2.2.2]octane;cyclohexane;2,6-diazaspiro[3.3]heptane;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: 161307504
• Molecular Formula: C116H181N9O3S
• Molecular Weight: 1781.85 g/mol
• Exact Mass: 1780.40
• 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;bicyclo[2.2.1]heptane;bicyclo[2.2.2]octane;cyclohexane;2,6-diazaspiro[3.3]heptane;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.C1CC2CC1CN2.C1CC2CCC(C1)N2.C1CC2CCC1C2.C1CC2CCC1CC2.C1CC2CCC1CN2.C1CCCCC1.C1CCN2CCOCC2C1.C1CCNCC1.C1CCOCC1.C1NCC12CNC2.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.C6H11N.C6H12.C5H10N2.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;1-2-4-6-5-3-1;1-5(2-6-1)3-7-4-5;2*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;1-6H2;6-7H,1-4H2;6H,1-5H2;1-5H2;1H4
• InChIKey: VILJNJAQLRCFON-UHFFFAOYSA-N
• XLogP: 24.94
• TPSA: 127.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1781.85
LogP ≤ 5	24.94
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

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;bicyclo[2.2.1]heptane;bicyclo[2.2.2]octane;cyclohexane;2,6-diazaspiro[3.3]heptane;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;bicyclo[2.2.1]heptane;bicyclo[2.2.2]octane;cyclohexane;2,6-diazaspiro[3.3]heptane;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 161307504) 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;bicyclo[2.2.1]heptane;bicyclo[2.2.2]octane;cyclohexane;2,6-diazaspiro[3.3]heptane;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;bicyclo[2.2.1]heptane;bicyclo[2.2.2]octane;cyclohexane;2,6-diazaspiro[3.3]heptane;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;bicyclo[2.2.1]heptane;bicyclo[2.2.2]octane;cyclohexane;2,6-diazaspiro[3.3]heptane;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.C1CC2CC1CN2.C1CC2CCC(C1)N2.C1CC2CCC1C2.C1CC2CCC1CC2.C1CC2CCC1CN2.C1CCCCC1.C1CCN2CCOCC2C1.C1CCNCC1.C1CCOCC1.C1NCC12CNC2.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;bicyclo[2.2.1]heptane;bicyclo[2.2.2]octane;cyclohexane;2,6-diazaspiro[3.3]heptane;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 VILJNJAQLRCFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12.2C9H10.C8H15NO.C8H9N.C8H8O.C8H14.C7H7NS.2C7H13N.C7H12.C6H11N.C6H12.C5H10N2.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;1-2-4-6-5-3-1;1-5(2-6-1)3-7-4-5;2*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;1-6H2;6-7H,1-4H2;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;bicyclo[2.2.1]heptane;bicyclo[2.2.2]octane;cyclohexane;2,6-diazaspiro[3.3]heptane;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;bicyclo[2.2.1]heptane;bicyclo[2.2.2]octane;cyclohexane;2,6-diazaspiro[3.3]heptane;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 1781.85 g/mol, XLogP of 24.94, 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-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;bicyclo[2.2.1]heptane;bicyclo[2.2.2]octane;cyclohexane;2,6-diazaspiro[3.3]heptane;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 161307504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).