2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;azepane;azepan-3-one;azetidine;cycloheptane;cycloheptanone;cyclopentane;cyclopentene;2,5-diazabicyclo[2.2.2]octane;2,3-dihydro-1,4-benzodioxine;4,5-dihydro-1,3-oxazole;3,4-dihydro-2H-pyrrole;1,3-dioxolan-2-one;imidazolidin-2-one;morpholine;7-oxabicyclo[2.2.1]heptane;1,3-oxazinan-2-one;oxepane;oxetane;oxirane;oxolane;oxolan-2-one;bis(piperidine);piperidin-3-one;pyrazolidine;pyrrolidin-2-one;1,2,3,4-tetrahydropyridine;thiazinane 1,1-dioxide;1,4-thiazinane 1,1-dioxide;4H-1,4-thiazine;thiepane 1,1-dioxide;thiolane;thiolane 1,1-dioxide;thiolan-2-one;thiomorpholine

C169H317N23O30S8 — CID 160771268

About 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;azepane;azepan-3-one;azetidine;cycloheptane;cycloheptanone;cyclopentane;cyclopentene;2,5-diazabicyclo[2.2.2]octane;2,3-dihydro-1,4-benzodioxine;4,5-dihydro-1,3-oxazole;3,4-dihydro-2H-pyrrole;1,3-dioxolan-2-one;imidazolidin-2-one;morpholine;7-oxabicyclo[2.2.1]heptane;1,3-oxazinan-2-one;oxepane;oxetane;oxirane;oxolane;oxolan-2-one;bis(piperidine);piperidin-3-one;pyrazolidine;pyrrolidin-2-one;1,2,3,4-tetrahydropyridine;thiazinane 1,1-dioxide;1,4-thiazinane 1,1-dioxide;4H-1,4-thiazine;thiepane 1,1-dioxide;thiolane;thiolane 1,1-dioxide;thiolan-2-one;thiomorpholine

2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;azepane;azepan-3-one;azetidine;cycloheptane;cycloheptanone;cyclopentane;cyclopentene;2,5-diazabicyclo[2.2.2]octane;2,3-dihydro-1,4-benzodioxine;4,5-dihydro-1,3-oxazole;3,4-dihydro-2H-pyrrole;1,3-dioxolan-2-one;imidazolidin-2-one;morpholine;7-oxabicyclo[2.2.1]heptane;1,3-oxazinan-2-one;oxepane;oxetane;oxirane;oxolane;oxolan-2-one;bis(piperidine);piperidin-3-one;pyrazolidine;pyrrolidin-2-one;1,2,3,4-tetrahydropyridine;thiazinane 1,1-dioxide;1,4-thiazinane 1,1-dioxide;4H-1,4-thiazine;thiepane 1,1-dioxide;thiolane;thiolane 1,1-dioxide;thiolan-2-one;thiomorpholine (PubChem CID 160771268) has the molecular formula C169H317N23O30S8 and a molecular weight of 3408.06 g/mol. Its IUPAC name is 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;azepane;azepan-3-one;azetidine;cycloheptane;cycloheptanone;cyclopentane;cyclopentene;2,5-diazabicyclo[2.2.2]octane;2,3-dihydro-1,4-benzodioxine;4,5-dihydro-1,3-oxazole;3,4-dihydro-2H-pyrrole;1,3-dioxolan-2-one;imidazolidin-2-one;morpholine;7-oxabicyclo[2.2.1]heptane;1,3-oxazinan-2-one;oxepane;oxetane;oxirane;oxolane;oxolan-2-one;bis(piperidine);piperidin-3-one;pyrazolidine;pyrrolidin-2-one;1,2,3,4-tetrahydropyridine;thiazinane 1,1-dioxide;1,4-thiazinane 1,1-dioxide;4H-1,4-thiazine;thiepane 1,1-dioxide;thiolane;thiolane 1,1-dioxide;thiolan-2-one;thiomorpholine.

Molecular Properties

• Compound Name: 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;azepane;azepan-3-one;azetidine;cycloheptane;cycloheptanone;cyclopentane;cyclopentene;2,5-diazabicyclo[2.2.2]octane;2,3-dihydro-1,4-benzodioxine;4,5-dihydro-1,3-oxazole;3,4-dihydro-2H-pyrrole;1,3-dioxolan-2-one;imidazolidin-2-one;morpholine;7-oxabicyclo[2.2.1]heptane;1,3-oxazinan-2-one;oxepane;oxetane;oxirane;oxolane;oxolan-2-one;bis(piperidine);piperidin-3-one;pyrazolidine;pyrrolidin-2-one;1,2,3,4-tetrahydropyridine;thiazinane 1,1-dioxide;1,4-thiazinane 1,1-dioxide;4H-1,4-thiazine;thiepane 1,1-dioxide;thiolane;thiolane 1,1-dioxide;thiolan-2-one;thiomorpholine
• PubChem CID: 160771268
• Molecular Formula: C169H317N23O30S8
• Molecular Weight: 3408.06 g/mol
• Exact Mass: 3405.18
• IUPAC Name: 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;azepane;azepan-3-one;azetidine;cycloheptane;cycloheptanone;cyclopentane;cyclopentene;2,5-diazabicyclo[2.2.2]octane;2,3-dihydro-1,4-benzodioxine;4,5-dihydro-1,3-oxazole;3,4-dihydro-2H-pyrrole;1,3-dioxolan-2-one;imidazolidin-2-one;morpholine;7-oxabicyclo[2.2.1]heptane;1,3-oxazinan-2-one;oxepane;oxetane;oxirane;oxolane;oxolan-2-one;bis(piperidine);piperidin-3-one;pyrazolidine;pyrrolidin-2-one;1,2,3,4-tetrahydropyridine;thiazinane 1,1-dioxide;1,4-thiazinane 1,1-dioxide;4H-1,4-thiazine;thiepane 1,1-dioxide;thiolane;thiolane 1,1-dioxide;thiolan-2-one;thiomorpholine
• SMILES: C1=CCCC1.C1=CNCCC1.C1=CSC=CN1.C1=NCCC1.C1=NCCO1.C1CC2CCC1O2.C1CC2CNC1CN2.C1CCCC1.C1CCCCCC1.C1CCCNCC1.C1CCCOCC1.C1CCN2CCCCC2C1.C1CCNCC1.C1CCNCC1.C1CCOC1.C1CCSC1.C1CNC1.C1CNNC1.C1CO1.C1COC1.C1COCCN1.C1CSCCN1.O=C1CCCCCC1.O=C1CCCCNC1.O=C1CCCN1.O=C1CCCNC1.O=C1CCCO1.O=C1CCCS1.O=C1NCCCO1.O=C1NCCN1.O=C1OCCO1.O=S1(=O)CCCC1.O=S1(=O)CCCCCC1.O=S1(=O)CCCCN1.O=S1(=O)CCNCC1.c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C9H17N.C8H8O2.C7H12O.C7H14.C6H12N2.C6H11NO.C6H13N.C6H12O2S.C6H10O.C6H12O.C5H9NO.2C5H11N.C5H9N.C5H10.C5H8.2C4H9NO2S.C4H7NO2.C4H9NO.C4H7NO.C4H9NS.C4H5NS.C4H7N.C4H8O2S.C4H6O2.C4H6OS.C4H8O.C4H8S.C3H6N2O.C3H8N2.C3H5NO.C3H7N.C3H4O3.C3H6O.C2H4O/c1-3-7-10-8-4-2-6-9(10)5-1;1-2-4-8-7(3-1)9-5-6-10-8;8-7-5-3-1-2-4-6-7;1-2-4-6-7-5-3-1;1-2-6-4-7-5(1)3-8-6;8-6-3-1-2-4-7-5-6;1-2-4-6-7-5-3-1;7-9(8)5-3-1-2-4-6-9;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;3*1-2-4-6-5-3-1;2*1-2-4-5-3-1;6-8(7)3-1-5-2-4-8;6-8(7)4-2-1-3-5-8;6-4-5-2-1-3-7-4;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;6-3-4-1-2-5-3;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-3-1;4-3-5-1-2-6-3;1-2-4-3-1;1-2-3-1/h9H,1-8H2;1-4H,5-6H2;1-6H2;1-7H2;5-8H,1-4H2;7H,1-5H2;7H,1-6H2;1-6H2;5-6H,1-4H2;1-6H2;6H,1-4H2;2*6H,1-5H2;2,4,6H,1,3,5H2;1-5H2;1-2H,3-5H2;2*5H,1-4H2;1-3H2,(H,5,6);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;1-2H2,(H2,4,5,6);4-5H,1-3H2;3H,1-2H2;4H,1-3H2;1-2H2;1-3H2;1-2H2
• InChIKey: RZIRNIXVVIVYNO-UHFFFAOYSA-N
• XLogP: 23.23
• TPSA: 682.04 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 52
• Heavy Atoms: 230
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3408.06
LogP ≤ 5	23.23
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	52

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', '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;azepane;azepan-3-one;azetidine;cycloheptane;cycloheptanone;cyclopentane;cyclopentene;2,5-diazabicyclo[2.2.2]octane;2,3-dihydro-1,4-benzodioxine;4,5-dihydro-1,3-oxazole;3,4-dihydro-2H-pyrrole;1,3-dioxolan-2-one;imidazolidin-2-one;morpholine;7-oxabicyclo[2.2.1]heptane;1,3-oxazinan-2-one;oxepane;oxetane;oxirane;oxolane;oxolan-2-one;bis(piperidine);piperidin-3-one;pyrazolidine;pyrrolidin-2-one;1,2,3,4-tetrahydropyridine;thiazinane 1,1-dioxide;1,4-thiazinane 1,1-dioxide;4H-1,4-thiazine;thiepane 1,1-dioxide;thiolane;thiolane 1,1-dioxide;thiolan-2-one;thiomorpholine?

The IUPAC name of 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;azepane;azepan-3-one;azetidine;cycloheptane;cycloheptanone;cyclopentane;cyclopentene;2,5-diazabicyclo[2.2.2]octane;2,3-dihydro-1,4-benzodioxine;4,5-dihydro-1,3-oxazole;3,4-dihydro-2H-pyrrole;1,3-dioxolan-2-one;imidazolidin-2-one;morpholine;7-oxabicyclo[2.2.1]heptane;1,3-oxazinan-2-one;oxepane;oxetane;oxirane;oxolane;oxolan-2-one;bis(piperidine);piperidin-3-one;pyrazolidine;pyrrolidin-2-one;1,2,3,4-tetrahydropyridine;thiazinane 1,1-dioxide;1,4-thiazinane 1,1-dioxide;4H-1,4-thiazine;thiepane 1,1-dioxide;thiolane;thiolane 1,1-dioxide;thiolan-2-one;thiomorpholine (CID 160771268) is 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;azepane;azepan-3-one;azetidine;cycloheptane;cycloheptanone;cyclopentane;cyclopentene;2,5-diazabicyclo[2.2.2]octane;2,3-dihydro-1,4-benzodioxine;4,5-dihydro-1,3-oxazole;3,4-dihydro-2H-pyrrole;1,3-dioxolan-2-one;imidazolidin-2-one;morpholine;7-oxabicyclo[2.2.1]heptane;1,3-oxazinan-2-one;oxepane;oxetane;oxirane;oxolane;oxolan-2-one;bis(piperidine);piperidin-3-one;pyrazolidine;pyrrolidin-2-one;1,2,3,4-tetrahydropyridine;thiazinane 1,1-dioxide;1,4-thiazinane 1,1-dioxide;4H-1,4-thiazine;thiepane 1,1-dioxide;thiolane;thiolane 1,1-dioxide;thiolan-2-one;thiomorpholine.

What is the SMILES notation for 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;azepane;azepan-3-one;azetidine;cycloheptane;cycloheptanone;cyclopentane;cyclopentene;2,5-diazabicyclo[2.2.2]octane;2,3-dihydro-1,4-benzodioxine;4,5-dihydro-1,3-oxazole;3,4-dihydro-2H-pyrrole;1,3-dioxolan-2-one;imidazolidin-2-one;morpholine;7-oxabicyclo[2.2.1]heptane;1,3-oxazinan-2-one;oxepane;oxetane;oxirane;oxolane;oxolan-2-one;bis(piperidine);piperidin-3-one;pyrazolidine;pyrrolidin-2-one;1,2,3,4-tetrahydropyridine;thiazinane 1,1-dioxide;1,4-thiazinane 1,1-dioxide;4H-1,4-thiazine;thiepane 1,1-dioxide;thiolane;thiolane 1,1-dioxide;thiolan-2-one;thiomorpholine?

The canonical SMILES for 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;azepane;azepan-3-one;azetidine;cycloheptane;cycloheptanone;cyclopentane;cyclopentene;2,5-diazabicyclo[2.2.2]octane;2,3-dihydro-1,4-benzodioxine;4,5-dihydro-1,3-oxazole;3,4-dihydro-2H-pyrrole;1,3-dioxolan-2-one;imidazolidin-2-one;morpholine;7-oxabicyclo[2.2.1]heptane;1,3-oxazinan-2-one;oxepane;oxetane;oxirane;oxolane;oxolan-2-one;bis(piperidine);piperidin-3-one;pyrazolidine;pyrrolidin-2-one;1,2,3,4-tetrahydropyridine;thiazinane 1,1-dioxide;1,4-thiazinane 1,1-dioxide;4H-1,4-thiazine;thiepane 1,1-dioxide;thiolane;thiolane 1,1-dioxide;thiolan-2-one;thiomorpholine is C1=CCCC1.C1=CNCCC1.C1=CSC=CN1.C1=NCCC1.C1=NCCO1.C1CC2CCC1O2.C1CC2CNC1CN2.C1CCCC1.C1CCCCCC1.C1CCCNCC1.C1CCCOCC1.C1CCN2CCCCC2C1.C1CCNCC1.C1CCNCC1.C1CCOC1.C1CCSC1.C1CNC1.C1CNNC1.C1CO1.C1COC1.C1COCCN1.C1CSCCN1.O=C1CCCCCC1.O=C1CCCCNC1.O=C1CCCN1.O=C1CCCNC1.O=C1CCCO1.O=C1CCCS1.O=C1NCCCO1.O=C1NCCN1.O=C1OCCO1.O=S1(=O)CCCC1.O=S1(=O)CCCCCC1.O=S1(=O)CCCCN1.O=S1(=O)CCNCC1.c1ccc2c(c1)OCCO2.

What is the InChIKey of 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;azepane;azepan-3-one;azetidine;cycloheptane;cycloheptanone;cyclopentane;cyclopentene;2,5-diazabicyclo[2.2.2]octane;2,3-dihydro-1,4-benzodioxine;4,5-dihydro-1,3-oxazole;3,4-dihydro-2H-pyrrole;1,3-dioxolan-2-one;imidazolidin-2-one;morpholine;7-oxabicyclo[2.2.1]heptane;1,3-oxazinan-2-one;oxepane;oxetane;oxirane;oxolane;oxolan-2-one;bis(piperidine);piperidin-3-one;pyrazolidine;pyrrolidin-2-one;1,2,3,4-tetrahydropyridine;thiazinane 1,1-dioxide;1,4-thiazinane 1,1-dioxide;4H-1,4-thiazine;thiepane 1,1-dioxide;thiolane;thiolane 1,1-dioxide;thiolan-2-one;thiomorpholine?

The InChIKey is RZIRNIXVVIVYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N.C8H8O2.C7H12O.C7H14.C6H12N2.C6H11NO.C6H13N.C6H12O2S.C6H10O.C6H12O.C5H9NO.2C5H11N.C5H9N.C5H10.C5H8.2C4H9NO2S.C4H7NO2.C4H9NO.C4H7NO.C4H9NS.C4H5NS.C4H7N.C4H8O2S.C4H6O2.C4H6OS.C4H8O.C4H8S.C3H6N2O.C3H8N2.C3H5NO.C3H7N.C3H4O3.C3H6O.C2H4O/c1-3-7-10-8-4-2-6-9(10)5-1;1-2-4-8-7(3-1)9-5-6-10-8;8-7-5-3-1-2-4-6-7;1-2-4-6-7-5-3-1;1-2-6-4-7-5(1)3-8-6;8-6-3-1-2-4-7-5-6;1-2-4-6-7-5-3-1;7-9(8)5-3-1-2-4-6-9;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;3*1-2-4-6-5-3-1;2*1-2-4-5-3-1;6-8(7)3-1-5-2-4-8;6-8(7)4-2-1-3-5-8;6-4-5-2-1-3-7-4;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;6-3-4-1-2-5-3;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-3-1;4-3-5-1-2-6-3;1-2-4-3-1;1-2-3-1/h9H,1-8H2;1-4H,5-6H2;1-6H2;1-7H2;5-8H,1-4H2;7H,1-5H2;7H,1-6H2;1-6H2;5-6H,1-4H2;1-6H2;6H,1-4H2;2*6H,1-5H2;2,4,6H,1,3,5H2;1-5H2;1-2H,3-5H2;2*5H,1-4H2;1-3H2,(H,5,6);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;1-2H2,(H2,4,5,6);4-5H,1-3H2;3H,1-2H2;4H,1-3H2;1-2H2;1-3H2;1-2H2.

What are the key properties of 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;azepane;azepan-3-one;azetidine;cycloheptane;cycloheptanone;cyclopentane;cyclopentene;2,5-diazabicyclo[2.2.2]octane;2,3-dihydro-1,4-benzodioxine;4,5-dihydro-1,3-oxazole;3,4-dihydro-2H-pyrrole;1,3-dioxolan-2-one;imidazolidin-2-one;morpholine;7-oxabicyclo[2.2.1]heptane;1,3-oxazinan-2-one;oxepane;oxetane;oxirane;oxolane;oxolan-2-one;bis(piperidine);piperidin-3-one;pyrazolidine;pyrrolidin-2-one;1,2,3,4-tetrahydropyridine;thiazinane 1,1-dioxide;1,4-thiazinane 1,1-dioxide;4H-1,4-thiazine;thiepane 1,1-dioxide;thiolane;thiolane 1,1-dioxide;thiolan-2-one;thiomorpholine?

2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;azepane;azepan-3-one;azetidine;cycloheptane;cycloheptanone;cyclopentane;cyclopentene;2,5-diazabicyclo[2.2.2]octane;2,3-dihydro-1,4-benzodioxine;4,5-dihydro-1,3-oxazole;3,4-dihydro-2H-pyrrole;1,3-dioxolan-2-one;imidazolidin-2-one;morpholine;7-oxabicyclo[2.2.1]heptane;1,3-oxazinan-2-one;oxepane;oxetane;oxirane;oxolane;oxolan-2-one;bis(piperidine);piperidin-3-one;pyrazolidine;pyrrolidin-2-one;1,2,3,4-tetrahydropyridine;thiazinane 1,1-dioxide;1,4-thiazinane 1,1-dioxide;4H-1,4-thiazine;thiepane 1,1-dioxide;thiolane;thiolane 1,1-dioxide;thiolan-2-one;thiomorpholine has a molecular weight of 3408.06 g/mol, XLogP of 23.23, 0 rotatable bonds, 20 hydrogen bond donors, and 52 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;azepane;azepan-3-one;azetidine;cycloheptane;cycloheptanone;cyclopentane;cyclopentene;2,5-diazabicyclo[2.2.2]octane;2,3-dihydro-1,4-benzodioxine;4,5-dihydro-1,3-oxazole;3,4-dihydro-2H-pyrrole;1,3-dioxolan-2-one;imidazolidin-2-one;morpholine;7-oxabicyclo[2.2.1]heptane;1,3-oxazinan-2-one;oxepane;oxetane;oxirane;oxolane;oxolan-2-one;bis(piperidine);piperidin-3-one;pyrazolidine;pyrrolidin-2-one;1,2,3,4-tetrahydropyridine;thiazinane 1,1-dioxide;1,4-thiazinane 1,1-dioxide;4H-1,4-thiazine;thiepane 1,1-dioxide;thiolane;thiolane 1,1-dioxide;thiolan-2-one;thiomorpholine is sourced from PubChem (CID 160771268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).