2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;2-azabicyclo[2.2.2]octane;azepane;azepan-3-one;cyclobutane;cycloheptane;cycloheptanone;cyclopentane;tris(cyclopentanone);cyclopentene;cyclopropane;2,3-dihydro-1,4-benzodioxine;4,5-dihydro-1,3-oxazole;3,4-dihydro-2H-pyrrole;1-methylidene-1,3-thiazepane 1-oxide;morpholine;7-oxabicyclo[2.2.1]heptane;oxepane;oxolane;bis(oxolan-2-one);bis(piperidine);piperidin-2-one;piperidin-3-one;pyrazolidine;pyrrolidin-2-one;1,2,3,4-tetrahydropyridine;1,4-thiazinane 1,1-dioxide;4H-1,4-thiazine;thiolane;thiolane 1,1-dioxide;thiomorpholine

C179H331N19O24S6 — CID 158643551

About 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;2-azabicyclo[2.2.2]octane;azepane;azepan-3-one;cyclobutane;cycloheptane;cycloheptanone;cyclopentane;tris(cyclopentanone);cyclopentene;cyclopropane;2,3-dihydro-1,4-benzodioxine;4,5-dihydro-1,3-oxazole;3,4-dihydro-2H-pyrrole;1-methylidene-1,3-thiazepane 1-oxide;morpholine;7-oxabicyclo[2.2.1]heptane;oxepane;oxolane;bis(oxolan-2-one);bis(piperidine);piperidin-2-one;piperidin-3-one;pyrazolidine;pyrrolidin-2-one;1,2,3,4-tetrahydropyridine;1,4-thiazinane 1,1-dioxide;4H-1,4-thiazine;thiolane;thiolane 1,1-dioxide;thiomorpholine

2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;2-azabicyclo[2.2.2]octane;azepane;azepan-3-one;cyclobutane;cycloheptane;cycloheptanone;cyclopentane;tris(cyclopentanone);cyclopentene;cyclopropane;2,3-dihydro-1,4-benzodioxine;4,5-dihydro-1,3-oxazole;3,4-dihydro-2H-pyrrole;1-methylidene-1,3-thiazepane 1-oxide;morpholine;7-oxabicyclo[2.2.1]heptane;oxepane;oxolane;bis(oxolan-2-one);bis(piperidine);piperidin-2-one;piperidin-3-one;pyrazolidine;pyrrolidin-2-one;1,2,3,4-tetrahydropyridine;1,4-thiazinane 1,1-dioxide;4H-1,4-thiazine;thiolane;thiolane 1,1-dioxide;thiomorpholine (PubChem CID 158643551) has the molecular formula C179H331N19O24S6 and a molecular weight of 3326.13 g/mol. Its IUPAC name is 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;2-azabicyclo[2.2.2]octane;azepane;azepan-3-one;cyclobutane;cycloheptane;cycloheptanone;cyclopentane;tris(cyclopentanone);cyclopentene;cyclopropane;2,3-dihydro-1,4-benzodioxine;4,5-dihydro-1,3-oxazole;3,4-dihydro-2H-pyrrole;1-methylidene-1,3-thiazepane 1-oxide;morpholine;7-oxabicyclo[2.2.1]heptane;oxepane;oxolane;bis(oxolan-2-one);bis(piperidine);piperidin-2-one;piperidin-3-one;pyrazolidine;pyrrolidin-2-one;1,2,3,4-tetrahydropyridine;1,4-thiazinane 1,1-dioxide;4H-1,4-thiazine;thiolane;thiolane 1,1-dioxide;thiomorpholine.

Molecular Properties

• Compound Name: 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;2-azabicyclo[2.2.2]octane;azepane;azepan-3-one;cyclobutane;cycloheptane;cycloheptanone;cyclopentane;tris(cyclopentanone);cyclopentene;cyclopropane;2,3-dihydro-1,4-benzodioxine;4,5-dihydro-1,3-oxazole;3,4-dihydro-2H-pyrrole;1-methylidene-1,3-thiazepane 1-oxide;morpholine;7-oxabicyclo[2.2.1]heptane;oxepane;oxolane;bis(oxolan-2-one);bis(piperidine);piperidin-2-one;piperidin-3-one;pyrazolidine;pyrrolidin-2-one;1,2,3,4-tetrahydropyridine;1,4-thiazinane 1,1-dioxide;4H-1,4-thiazine;thiolane;thiolane 1,1-dioxide;thiomorpholine
• PubChem CID: 158643551
• Molecular Formula: C179H331N19O24S6
• Molecular Weight: 3326.13 g/mol
• Exact Mass: 3323.36
• IUPAC Name: 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;2-azabicyclo[2.2.2]octane;azepane;azepan-3-one;cyclobutane;cycloheptane;cycloheptanone;cyclopentane;tris(cyclopentanone);cyclopentene;cyclopropane;2,3-dihydro-1,4-benzodioxine;4,5-dihydro-1,3-oxazole;3,4-dihydro-2H-pyrrole;1-methylidene-1,3-thiazepane 1-oxide;morpholine;7-oxabicyclo[2.2.1]heptane;oxepane;oxolane;bis(oxolan-2-one);bis(piperidine);piperidin-2-one;piperidin-3-one;pyrazolidine;pyrrolidin-2-one;1,2,3,4-tetrahydropyridine;1,4-thiazinane 1,1-dioxide;4H-1,4-thiazine;thiolane;thiolane 1,1-dioxide;thiomorpholine
• SMILES: C1=CCCC1.C1=CNCCC1.C1=CSC=CN1.C1=NCCC1.C1=NCCO1.C1CC1.C1CC2CCC1CN2.C1CC2CCC1O2.C1CCC1.C1CCC1.C1CCCC1.C1CCCCCC1.C1CCCNCC1.C1CCCOCC1.C1CCN2CCCCC2C1.C1CCNCC1.C1CCNCC1.C1CCOC1.C1CCSC1.C1CNNC1.C1COCCN1.C1CSCCN1.C=S1(=O)CCCCNC1.O=C1CCCC1.O=C1CCCC1.O=C1CCCC1.O=C1CCCCCC1.O=C1CCCCN1.O=C1CCCCNC1.O=C1CCCN1.O=C1CCCNC1.O=C1CCCO1.O=C1CCCO1.O=S1(=O)CCCC1.O=S1(=O)CCNCC1.c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C9H17N.C8H8O2.C7H13N.C7H12O.C7H14.C6H13NOS.C6H11NO.C6H13N.C6H10O.C6H12O.2C5H9NO.2C5H11N.C5H9N.3C5H8O.C5H10.C5H8.C4H9NO2S.C4H9NO.C4H7NO.C4H9NS.C4H5NS.C4H7N.C4H8O2S.2C4H6O2.C4H8O.C4H8S.2C4H8.C3H8N2.C3H5NO.C3H6/c1-3-7-10-8-4-2-6-9(10)5-1;1-2-4-8-7(3-1)9-5-6-10-8;1-3-7-4-2-6(1)5-8-7;8-7-5-3-1-2-4-6-7;1-2-4-6-7-5-3-1;1-9(8)5-3-2-4-7-6-9;8-6-3-1-2-4-7-5-6;1-2-4-6-7-5-3-1;1-2-6-4-3-5(1)7-6;1-2-4-6-7-5-3-1;7-5-2-1-3-6-4-5;7-5-3-1-2-4-6-5;3*1-2-4-6-5-3-1;3*6-5-3-1-2-4-5;2*1-2-4-5-3-1;6-8(7)3-1-5-2-4-8;1-3-6-4-2-5-1;6-4-2-1-3-5-4;2*1-3-6-4-2-5-1;1-2-4-5-3-1;5-7(6)3-1-2-4-7;2*5-4-2-1-3-6-4;2*1-2-4-5-3-1;2*1-2-4-3-1;1-2-4-5-3-1;1-2-5-3-4-1;1-2-3-1/h9H,1-8H2;1-4H,5-6H2;6-8H,1-5H2;1-6H2;1-7H2;7H,1-6H2;7H,1-5H2;7H,1-6H2;5-6H,1-4H2;1-6H2;6H,1-4H2;1-4H2,(H,6,7);2*6H,1-5H2;2,4,6H,1,3,5H2;3*1-4H2;1-5H2;1-2H,3-5H2;5H,1-4H2;5H,1-4H2;1-3H2,(H,5,6);5H,1-4H2;1-5H;3H,1-2,4H2;1-4H2;2*1-3H2;2*1-4H2;2*1-4H2;4-5H,1-3H2;3H,1-2H2;1-3H2
• InChIKey: IARKQSKDECYUCG-UHFFFAOYSA-N
• XLogP: 31.31
• TPSA: 559.56 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 44
• Heavy Atoms: 228
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3326.13
LogP ≤ 5	31.31
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;2-azabicyclo[2.2.2]octane;azepane;azepan-3-one;cyclobutane;cycloheptane;cycloheptanone;cyclopentane;tris(cyclopentanone);cyclopentene;cyclopropane;2,3-dihydro-1,4-benzodioxine;4,5-dihydro-1,3-oxazole;3,4-dihydro-2H-pyrrole;1-methylidene-1,3-thiazepane 1-oxide;morpholine;7-oxabicyclo[2.2.1]heptane;oxepane;oxolane;bis(oxolan-2-one);bis(piperidine);piperidin-2-one;piperidin-3-one;pyrazolidine;pyrrolidin-2-one;1,2,3,4-tetrahydropyridine;1,4-thiazinane 1,1-dioxide;4H-1,4-thiazine;thiolane;thiolane 1,1-dioxide;thiomorpholine?

The IUPAC name of 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;2-azabicyclo[2.2.2]octane;azepane;azepan-3-one;cyclobutane;cycloheptane;cycloheptanone;cyclopentane;tris(cyclopentanone);cyclopentene;cyclopropane;2,3-dihydro-1,4-benzodioxine;4,5-dihydro-1,3-oxazole;3,4-dihydro-2H-pyrrole;1-methylidene-1,3-thiazepane 1-oxide;morpholine;7-oxabicyclo[2.2.1]heptane;oxepane;oxolane;bis(oxolan-2-one);bis(piperidine);piperidin-2-one;piperidin-3-one;pyrazolidine;pyrrolidin-2-one;1,2,3,4-tetrahydropyridine;1,4-thiazinane 1,1-dioxide;4H-1,4-thiazine;thiolane;thiolane 1,1-dioxide;thiomorpholine (CID 158643551) is 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;2-azabicyclo[2.2.2]octane;azepane;azepan-3-one;cyclobutane;cycloheptane;cycloheptanone;cyclopentane;tris(cyclopentanone);cyclopentene;cyclopropane;2,3-dihydro-1,4-benzodioxine;4,5-dihydro-1,3-oxazole;3,4-dihydro-2H-pyrrole;1-methylidene-1,3-thiazepane 1-oxide;morpholine;7-oxabicyclo[2.2.1]heptane;oxepane;oxolane;bis(oxolan-2-one);bis(piperidine);piperidin-2-one;piperidin-3-one;pyrazolidine;pyrrolidin-2-one;1,2,3,4-tetrahydropyridine;1,4-thiazinane 1,1-dioxide;4H-1,4-thiazine;thiolane;thiolane 1,1-dioxide;thiomorpholine.

What is the SMILES notation for 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;2-azabicyclo[2.2.2]octane;azepane;azepan-3-one;cyclobutane;cycloheptane;cycloheptanone;cyclopentane;tris(cyclopentanone);cyclopentene;cyclopropane;2,3-dihydro-1,4-benzodioxine;4,5-dihydro-1,3-oxazole;3,4-dihydro-2H-pyrrole;1-methylidene-1,3-thiazepane 1-oxide;morpholine;7-oxabicyclo[2.2.1]heptane;oxepane;oxolane;bis(oxolan-2-one);bis(piperidine);piperidin-2-one;piperidin-3-one;pyrazolidine;pyrrolidin-2-one;1,2,3,4-tetrahydropyridine;1,4-thiazinane 1,1-dioxide;4H-1,4-thiazine;thiolane;thiolane 1,1-dioxide;thiomorpholine?

The canonical SMILES for 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;2-azabicyclo[2.2.2]octane;azepane;azepan-3-one;cyclobutane;cycloheptane;cycloheptanone;cyclopentane;tris(cyclopentanone);cyclopentene;cyclopropane;2,3-dihydro-1,4-benzodioxine;4,5-dihydro-1,3-oxazole;3,4-dihydro-2H-pyrrole;1-methylidene-1,3-thiazepane 1-oxide;morpholine;7-oxabicyclo[2.2.1]heptane;oxepane;oxolane;bis(oxolan-2-one);bis(piperidine);piperidin-2-one;piperidin-3-one;pyrazolidine;pyrrolidin-2-one;1,2,3,4-tetrahydropyridine;1,4-thiazinane 1,1-dioxide;4H-1,4-thiazine;thiolane;thiolane 1,1-dioxide;thiomorpholine is C1=CCCC1.C1=CNCCC1.C1=CSC=CN1.C1=NCCC1.C1=NCCO1.C1CC1.C1CC2CCC1CN2.C1CC2CCC1O2.C1CCC1.C1CCC1.C1CCCC1.C1CCCCCC1.C1CCCNCC1.C1CCCOCC1.C1CCN2CCCCC2C1.C1CCNCC1.C1CCNCC1.C1CCOC1.C1CCSC1.C1CNNC1.C1COCCN1.C1CSCCN1.C=S1(=O)CCCCNC1.O=C1CCCC1.O=C1CCCC1.O=C1CCCC1.O=C1CCCCCC1.O=C1CCCCN1.O=C1CCCCNC1.O=C1CCCN1.O=C1CCCNC1.O=C1CCCO1.O=C1CCCO1.O=S1(=O)CCCC1.O=S1(=O)CCNCC1.c1ccc2c(c1)OCCO2.

What is the InChIKey of 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;2-azabicyclo[2.2.2]octane;azepane;azepan-3-one;cyclobutane;cycloheptane;cycloheptanone;cyclopentane;tris(cyclopentanone);cyclopentene;cyclopropane;2,3-dihydro-1,4-benzodioxine;4,5-dihydro-1,3-oxazole;3,4-dihydro-2H-pyrrole;1-methylidene-1,3-thiazepane 1-oxide;morpholine;7-oxabicyclo[2.2.1]heptane;oxepane;oxolane;bis(oxolan-2-one);bis(piperidine);piperidin-2-one;piperidin-3-one;pyrazolidine;pyrrolidin-2-one;1,2,3,4-tetrahydropyridine;1,4-thiazinane 1,1-dioxide;4H-1,4-thiazine;thiolane;thiolane 1,1-dioxide;thiomorpholine?

The InChIKey is IARKQSKDECYUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N.C8H8O2.C7H13N.C7H12O.C7H14.C6H13NOS.C6H11NO.C6H13N.C6H10O.C6H12O.2C5H9NO.2C5H11N.C5H9N.3C5H8O.C5H10.C5H8.C4H9NO2S.C4H9NO.C4H7NO.C4H9NS.C4H5NS.C4H7N.C4H8O2S.2C4H6O2.C4H8O.C4H8S.2C4H8.C3H8N2.C3H5NO.C3H6/c1-3-7-10-8-4-2-6-9(10)5-1;1-2-4-8-7(3-1)9-5-6-10-8;1-3-7-4-2-6(1)5-8-7;8-7-5-3-1-2-4-6-7;1-2-4-6-7-5-3-1;1-9(8)5-3-2-4-7-6-9;8-6-3-1-2-4-7-5-6;1-2-4-6-7-5-3-1;1-2-6-4-3-5(1)7-6;1-2-4-6-7-5-3-1;7-5-2-1-3-6-4-5;7-5-3-1-2-4-6-5;3*1-2-4-6-5-3-1;3*6-5-3-1-2-4-5;2*1-2-4-5-3-1;6-8(7)3-1-5-2-4-8;1-3-6-4-2-5-1;6-4-2-1-3-5-4;2*1-3-6-4-2-5-1;1-2-4-5-3-1;5-7(6)3-1-2-4-7;2*5-4-2-1-3-6-4;2*1-2-4-5-3-1;2*1-2-4-3-1;1-2-4-5-3-1;1-2-5-3-4-1;1-2-3-1/h9H,1-8H2;1-4H,5-6H2;6-8H,1-5H2;1-6H2;1-7H2;7H,1-6H2;7H,1-5H2;7H,1-6H2;5-6H,1-4H2;1-6H2;6H,1-4H2;1-4H2,(H,6,7);2*6H,1-5H2;2,4,6H,1,3,5H2;3*1-4H2;1-5H2;1-2H,3-5H2;5H,1-4H2;5H,1-4H2;1-3H2,(H,5,6);5H,1-4H2;1-5H;3H,1-2,4H2;1-4H2;2*1-3H2;2*1-4H2;2*1-4H2;4-5H,1-3H2;3H,1-2H2;1-3H2.

What are the key properties of 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;2-azabicyclo[2.2.2]octane;azepane;azepan-3-one;cyclobutane;cycloheptane;cycloheptanone;cyclopentane;tris(cyclopentanone);cyclopentene;cyclopropane;2,3-dihydro-1,4-benzodioxine;4,5-dihydro-1,3-oxazole;3,4-dihydro-2H-pyrrole;1-methylidene-1,3-thiazepane 1-oxide;morpholine;7-oxabicyclo[2.2.1]heptane;oxepane;oxolane;bis(oxolan-2-one);bis(piperidine);piperidin-2-one;piperidin-3-one;pyrazolidine;pyrrolidin-2-one;1,2,3,4-tetrahydropyridine;1,4-thiazinane 1,1-dioxide;4H-1,4-thiazine;thiolane;thiolane 1,1-dioxide;thiomorpholine?

2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;2-azabicyclo[2.2.2]octane;azepane;azepan-3-one;cyclobutane;cycloheptane;cycloheptanone;cyclopentane;tris(cyclopentanone);cyclopentene;cyclopropane;2,3-dihydro-1,4-benzodioxine;4,5-dihydro-1,3-oxazole;3,4-dihydro-2H-pyrrole;1-methylidene-1,3-thiazepane 1-oxide;morpholine;7-oxabicyclo[2.2.1]heptane;oxepane;oxolane;bis(oxolan-2-one);bis(piperidine);piperidin-2-one;piperidin-3-one;pyrazolidine;pyrrolidin-2-one;1,2,3,4-tetrahydropyridine;1,4-thiazinane 1,1-dioxide;4H-1,4-thiazine;thiolane;thiolane 1,1-dioxide;thiomorpholine has a molecular weight of 3326.13 g/mol, XLogP of 31.31, 0 rotatable bonds, 16 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;2-azabicyclo[2.2.2]octane;azepane;azepan-3-one;cyclobutane;cycloheptane;cycloheptanone;cyclopentane;tris(cyclopentanone);cyclopentene;cyclopropane;2,3-dihydro-1,4-benzodioxine;4,5-dihydro-1,3-oxazole;3,4-dihydro-2H-pyrrole;1-methylidene-1,3-thiazepane 1-oxide;morpholine;7-oxabicyclo[2.2.1]heptane;oxepane;oxolane;bis(oxolan-2-one);bis(piperidine);piperidin-2-one;piperidin-3-one;pyrazolidine;pyrrolidin-2-one;1,2,3,4-tetrahydropyridine;1,4-thiazinane 1,1-dioxide;4H-1,4-thiazine;thiolane;thiolane 1,1-dioxide;thiomorpholine is sourced from PubChem (CID 158643551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).