2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;tris(cyclopentanone);1,3-diazabicyclo[2.2.2]octane;2,3-dihydro-1,4-benzodioxine;4,5-dihydro-1H-imidazole;4,5-dihydro-1,3-oxazole;2,5-dihydro-1H-pyrrole;methane;morpholine;7-oxabicyclo[2.2.1]heptane;1,3-oxazinan-2-one;oxirane;oxolane;oxolan-2-one;bis(piperidine);pyrazolidine;pyrrolidine;pyrrolidin-2-one;1,2,3,4-tetrahydropyridine;thiazepane 1,1-dioxide;4H-1,4-thiazine;1,3-thiazolidine;thiolane 1,1-dioxide

C119H229N19O19S4 — CID 158919852

About 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;tris(cyclopentanone);1,3-diazabicyclo[2.2.2]octane;2,3-dihydro-1,4-benzodioxine;4,5-dihydro-1H-imidazole;4,5-dihydro-1,3-oxazole;2,5-dihydro-1H-pyrrole;methane;morpholine;7-oxabicyclo[2.2.1]heptane;1,3-oxazinan-2-one;oxirane;oxolane;oxolan-2-one;bis(piperidine);pyrazolidine;pyrrolidine;pyrrolidin-2-one;1,2,3,4-tetrahydropyridine;thiazepane 1,1-dioxide;4H-1,4-thiazine;1,3-thiazolidine;thiolane 1,1-dioxide

2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;tris(cyclopentanone);1,3-diazabicyclo[2.2.2]octane;2,3-dihydro-1,4-benzodioxine;4,5-dihydro-1H-imidazole;4,5-dihydro-1,3-oxazole;2,5-dihydro-1H-pyrrole;methane;morpholine;7-oxabicyclo[2.2.1]heptane;1,3-oxazinan-2-one;oxirane;oxolane;oxolan-2-one;bis(piperidine);pyrazolidine;pyrrolidine;pyrrolidin-2-one;1,2,3,4-tetrahydropyridine;thiazepane 1,1-dioxide;4H-1,4-thiazine;1,3-thiazolidine;thiolane 1,1-dioxide (PubChem CID 158919852) has the molecular formula C119H229N19O19S4 and a molecular weight of 2358.52 g/mol. Its IUPAC name is 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;tris(cyclopentanone);1,3-diazabicyclo[2.2.2]octane;2,3-dihydro-1,4-benzodioxine;4,5-dihydro-1H-imidazole;4,5-dihydro-1,3-oxazole;2,5-dihydro-1H-pyrrole;methane;morpholine;7-oxabicyclo[2.2.1]heptane;1,3-oxazinan-2-one;oxirane;oxolane;oxolan-2-one;bis(piperidine);pyrazolidine;pyrrolidine;pyrrolidin-2-one;1,2,3,4-tetrahydropyridine;thiazepane 1,1-dioxide;4H-1,4-thiazine;1,3-thiazolidine;thiolane 1,1-dioxide.

Molecular Properties

• Compound Name: 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;tris(cyclopentanone);1,3-diazabicyclo[2.2.2]octane;2,3-dihydro-1,4-benzodioxine;4,5-dihydro-1H-imidazole;4,5-dihydro-1,3-oxazole;2,5-dihydro-1H-pyrrole;methane;morpholine;7-oxabicyclo[2.2.1]heptane;1,3-oxazinan-2-one;oxirane;oxolane;oxolan-2-one;bis(piperidine);pyrazolidine;pyrrolidine;pyrrolidin-2-one;1,2,3,4-tetrahydropyridine;thiazepane 1,1-dioxide;4H-1,4-thiazine;1,3-thiazolidine;thiolane 1,1-dioxide
• PubChem CID: 158919852
• Molecular Formula: C119H229N19O19S4
• Molecular Weight: 2358.52 g/mol
• Exact Mass: 2356.64
• IUPAC Name: 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;tris(cyclopentanone);1,3-diazabicyclo[2.2.2]octane;2,3-dihydro-1,4-benzodioxine;4,5-dihydro-1H-imidazole;4,5-dihydro-1,3-oxazole;2,5-dihydro-1H-pyrrole;methane;morpholine;7-oxabicyclo[2.2.1]heptane;1,3-oxazinan-2-one;oxirane;oxolane;oxolan-2-one;bis(piperidine);pyrazolidine;pyrrolidine;pyrrolidin-2-one;1,2,3,4-tetrahydropyridine;thiazepane 1,1-dioxide;4H-1,4-thiazine;1,3-thiazolidine;thiolane 1,1-dioxide
• SMILES: C.C.C.C.C.C1=CCNC1.C1=CNCCC1.C1=CSC=CN1.C1=NCCN1.C1=NCCO1.C1CC2CCC1O2.C1CCN2CCCCC2C1.C1CCNC1.C1CCNCC1.C1CCNCC1.C1CCOC1.C1CN2CCC1NC2.C1CNNC1.C1CO1.C1COCCN1.C1CSCN1.O=C1CCCC1.O=C1CCCC1.O=C1CCCC1.O=C1CCCN1.O=C1CCCO1.O=C1NCCCO1.O=S1(=O)CCCC1.O=S1(=O)CCCCCN1.c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C9H17N.C8H8O2.C6H12N2.C6H10O.C5H11NO2S.2C5H11N.C5H9N.3C5H8O.C4H7NO2.C4H9NO.C4H7NO.C4H5NS.C4H9N.C4H7N.C4H8O2S.C4H6O2.C4H8O.C3H6N2.C3H8N2.C3H5NO.C3H7NS.C2H4O.5CH4/c1-3-7-10-8-4-2-6-9(10)5-1;1-2-4-8-7(3-1)9-5-6-10-8;1-3-8-4-2-6(1)7-5-8;1-2-6-4-3-5(1)7-6;7-9(8)5-3-1-2-4-6-9;3*1-2-4-6-5-3-1;3*6-5-3-1-2-4-5;6-4-5-2-1-3-7-4;1-3-6-4-2-5-1;6-4-2-1-3-5-4;1-3-6-4-2-5-1;2*1-2-4-5-3-1;5-7(6)3-1-2-4-7;5-4-2-1-3-6-4;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;2*1-2-5-3-4-1;1-2-3-1;;;;;/h9H,1-8H2;1-4H,5-6H2;6-7H,1-5H2;5-6H,1-4H2;6H,1-5H2;2*6H,1-5H2;2,4,6H,1,3,5H2;3*1-4H2;1-3H2,(H,5,6);5H,1-4H2;1-3H2,(H,5,6);1-5H;5H,1-4H2;1-2,5H,3-4H2;1-4H2;1-3H2;1-4H2;3H,1-2H2,(H,4,5);4-5H,1-3H2;3H,1-2H2;4H,1-3H2;1-2H2;5*1H4
• InChIKey: JHRVJENWCVQDLN-UHFFFAOYSA-N
• XLogP: 16.04
• TPSA: 468.72 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 37
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2358.52
LogP ≤ 5	16.04
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;tris(cyclopentanone);1,3-diazabicyclo[2.2.2]octane;2,3-dihydro-1,4-benzodioxine;4,5-dihydro-1H-imidazole;4,5-dihydro-1,3-oxazole;2,5-dihydro-1H-pyrrole;methane;morpholine;7-oxabicyclo[2.2.1]heptane;1,3-oxazinan-2-one;oxirane;oxolane;oxolan-2-one;bis(piperidine);pyrazolidine;pyrrolidine;pyrrolidin-2-one;1,2,3,4-tetrahydropyridine;thiazepane 1,1-dioxide;4H-1,4-thiazine;1,3-thiazolidine;thiolane 1,1-dioxide?

The IUPAC name of 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;tris(cyclopentanone);1,3-diazabicyclo[2.2.2]octane;2,3-dihydro-1,4-benzodioxine;4,5-dihydro-1H-imidazole;4,5-dihydro-1,3-oxazole;2,5-dihydro-1H-pyrrole;methane;morpholine;7-oxabicyclo[2.2.1]heptane;1,3-oxazinan-2-one;oxirane;oxolane;oxolan-2-one;bis(piperidine);pyrazolidine;pyrrolidine;pyrrolidin-2-one;1,2,3,4-tetrahydropyridine;thiazepane 1,1-dioxide;4H-1,4-thiazine;1,3-thiazolidine;thiolane 1,1-dioxide (CID 158919852) is 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;tris(cyclopentanone);1,3-diazabicyclo[2.2.2]octane;2,3-dihydro-1,4-benzodioxine;4,5-dihydro-1H-imidazole;4,5-dihydro-1,3-oxazole;2,5-dihydro-1H-pyrrole;methane;morpholine;7-oxabicyclo[2.2.1]heptane;1,3-oxazinan-2-one;oxirane;oxolane;oxolan-2-one;bis(piperidine);pyrazolidine;pyrrolidine;pyrrolidin-2-one;1,2,3,4-tetrahydropyridine;thiazepane 1,1-dioxide;4H-1,4-thiazine;1,3-thiazolidine;thiolane 1,1-dioxide.

What is the SMILES notation for 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;tris(cyclopentanone);1,3-diazabicyclo[2.2.2]octane;2,3-dihydro-1,4-benzodioxine;4,5-dihydro-1H-imidazole;4,5-dihydro-1,3-oxazole;2,5-dihydro-1H-pyrrole;methane;morpholine;7-oxabicyclo[2.2.1]heptane;1,3-oxazinan-2-one;oxirane;oxolane;oxolan-2-one;bis(piperidine);pyrazolidine;pyrrolidine;pyrrolidin-2-one;1,2,3,4-tetrahydropyridine;thiazepane 1,1-dioxide;4H-1,4-thiazine;1,3-thiazolidine;thiolane 1,1-dioxide?

The canonical SMILES for 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;tris(cyclopentanone);1,3-diazabicyclo[2.2.2]octane;2,3-dihydro-1,4-benzodioxine;4,5-dihydro-1H-imidazole;4,5-dihydro-1,3-oxazole;2,5-dihydro-1H-pyrrole;methane;morpholine;7-oxabicyclo[2.2.1]heptane;1,3-oxazinan-2-one;oxirane;oxolane;oxolan-2-one;bis(piperidine);pyrazolidine;pyrrolidine;pyrrolidin-2-one;1,2,3,4-tetrahydropyridine;thiazepane 1,1-dioxide;4H-1,4-thiazine;1,3-thiazolidine;thiolane 1,1-dioxide is C.C.C.C.C.C1=CCNC1.C1=CNCCC1.C1=CSC=CN1.C1=NCCN1.C1=NCCO1.C1CC2CCC1O2.C1CCN2CCCCC2C1.C1CCNC1.C1CCNCC1.C1CCNCC1.C1CCOC1.C1CN2CCC1NC2.C1CNNC1.C1CO1.C1COCCN1.C1CSCN1.O=C1CCCC1.O=C1CCCC1.O=C1CCCC1.O=C1CCCN1.O=C1CCCO1.O=C1NCCCO1.O=S1(=O)CCCC1.O=S1(=O)CCCCCN1.c1ccc2c(c1)OCCO2.

What is the InChIKey of 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;tris(cyclopentanone);1,3-diazabicyclo[2.2.2]octane;2,3-dihydro-1,4-benzodioxine;4,5-dihydro-1H-imidazole;4,5-dihydro-1,3-oxazole;2,5-dihydro-1H-pyrrole;methane;morpholine;7-oxabicyclo[2.2.1]heptane;1,3-oxazinan-2-one;oxirane;oxolane;oxolan-2-one;bis(piperidine);pyrazolidine;pyrrolidine;pyrrolidin-2-one;1,2,3,4-tetrahydropyridine;thiazepane 1,1-dioxide;4H-1,4-thiazine;1,3-thiazolidine;thiolane 1,1-dioxide?

The InChIKey is JHRVJENWCVQDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N.C8H8O2.C6H12N2.C6H10O.C5H11NO2S.2C5H11N.C5H9N.3C5H8O.C4H7NO2.C4H9NO.C4H7NO.C4H5NS.C4H9N.C4H7N.C4H8O2S.C4H6O2.C4H8O.C3H6N2.C3H8N2.C3H5NO.C3H7NS.C2H4O.5CH4/c1-3-7-10-8-4-2-6-9(10)5-1;1-2-4-8-7(3-1)9-5-6-10-8;1-3-8-4-2-6(1)7-5-8;1-2-6-4-3-5(1)7-6;7-9(8)5-3-1-2-4-6-9;3*1-2-4-6-5-3-1;3*6-5-3-1-2-4-5;6-4-5-2-1-3-7-4;1-3-6-4-2-5-1;6-4-2-1-3-5-4;1-3-6-4-2-5-1;2*1-2-4-5-3-1;5-7(6)3-1-2-4-7;5-4-2-1-3-6-4;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;2*1-2-5-3-4-1;1-2-3-1;;;;;/h9H,1-8H2;1-4H,5-6H2;6-7H,1-5H2;5-6H,1-4H2;6H,1-5H2;2*6H,1-5H2;2,4,6H,1,3,5H2;3*1-4H2;1-3H2,(H,5,6);5H,1-4H2;1-3H2,(H,5,6);1-5H;5H,1-4H2;1-2,5H,3-4H2;1-4H2;1-3H2;1-4H2;3H,1-2H2,(H,4,5);4-5H,1-3H2;3H,1-2H2;4H,1-3H2;1-2H2;5*1H4.

What are the key properties of 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;tris(cyclopentanone);1,3-diazabicyclo[2.2.2]octane;2,3-dihydro-1,4-benzodioxine;4,5-dihydro-1H-imidazole;4,5-dihydro-1,3-oxazole;2,5-dihydro-1H-pyrrole;methane;morpholine;7-oxabicyclo[2.2.1]heptane;1,3-oxazinan-2-one;oxirane;oxolane;oxolan-2-one;bis(piperidine);pyrazolidine;pyrrolidine;pyrrolidin-2-one;1,2,3,4-tetrahydropyridine;thiazepane 1,1-dioxide;4H-1,4-thiazine;1,3-thiazolidine;thiolane 1,1-dioxide?

2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;tris(cyclopentanone);1,3-diazabicyclo[2.2.2]octane;2,3-dihydro-1,4-benzodioxine;4,5-dihydro-1H-imidazole;4,5-dihydro-1,3-oxazole;2,5-dihydro-1H-pyrrole;methane;morpholine;7-oxabicyclo[2.2.1]heptane;1,3-oxazinan-2-one;oxirane;oxolane;oxolan-2-one;bis(piperidine);pyrazolidine;pyrrolidine;pyrrolidin-2-one;1,2,3,4-tetrahydropyridine;thiazepane 1,1-dioxide;4H-1,4-thiazine;1,3-thiazolidine;thiolane 1,1-dioxide has a molecular weight of 2358.52 g/mol, XLogP of 16.04, 0 rotatable bonds, 15 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;tris(cyclopentanone);1,3-diazabicyclo[2.2.2]octane;2,3-dihydro-1,4-benzodioxine;4,5-dihydro-1H-imidazole;4,5-dihydro-1,3-oxazole;2,5-dihydro-1H-pyrrole;methane;morpholine;7-oxabicyclo[2.2.1]heptane;1,3-oxazinan-2-one;oxirane;oxolane;oxolan-2-one;bis(piperidine);pyrazolidine;pyrrolidine;pyrrolidin-2-one;1,2,3,4-tetrahydropyridine;thiazepane 1,1-dioxide;4H-1,4-thiazine;1,3-thiazolidine;thiolane 1,1-dioxide is sourced from PubChem (CID 158919852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).