2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;3H-azepine;2H-chromene;cyclopentanone;1,4-diazabicyclo[2.2.2]octane;2,3-dihydro-1H-indene;4,5-dihydro-1,3-oxazole;2,5-dihydro-1H-pyrrole;imidazolidine;methane;3-methylideneisoindol-1-one;morpholine;7-oxabicyclo[2.2.1]hepta-2,5-diene;7-oxabicyclo[2.2.1]heptane;1,3-oxazolidin-2-one;oxolane;bis(piperidine);bis(pyrrolidine);1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydropyridine;thiazepane 1,1-dioxide;1,3-thiazolidine;thiolane

C132H218N18O12S3 — CID 159507175

About 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;3H-azepine;2H-chromene;cyclopentanone;1,4-diazabicyclo[2.2.2]octane;2,3-dihydro-1H-indene;4,5-dihydro-1,3-oxazole;2,5-dihydro-1H-pyrrole;imidazolidine;methane;3-methylideneisoindol-1-one;morpholine;7-oxabicyclo[2.2.1]hepta-2,5-diene;7-oxabicyclo[2.2.1]heptane;1,3-oxazolidin-2-one;oxolane;bis(piperidine);bis(pyrrolidine);1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydropyridine;thiazepane 1,1-dioxide;1,3-thiazolidine;thiolane

2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;3H-azepine;2H-chromene;cyclopentanone;1,4-diazabicyclo[2.2.2]octane;2,3-dihydro-1H-indene;4,5-dihydro-1,3-oxazole;2,5-dihydro-1H-pyrrole;imidazolidine;methane;3-methylideneisoindol-1-one;morpholine;7-oxabicyclo[2.2.1]hepta-2,5-diene;7-oxabicyclo[2.2.1]heptane;1,3-oxazolidin-2-one;oxolane;bis(piperidine);bis(pyrrolidine);1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydropyridine;thiazepane 1,1-dioxide;1,3-thiazolidine;thiolane (PubChem CID 159507175) has the molecular formula C132H218N18O12S3 and a molecular weight of 2345.51 g/mol. Its IUPAC name is 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;3H-azepine;2H-chromene;cyclopentanone;1,4-diazabicyclo[2.2.2]octane;2,3-dihydro-1H-indene;4,5-dihydro-1,3-oxazole;2,5-dihydro-1H-pyrrole;imidazolidine;methane;3-methylideneisoindol-1-one;morpholine;7-oxabicyclo[2.2.1]hepta-2,5-diene;7-oxabicyclo[2.2.1]heptane;1,3-oxazolidin-2-one;oxolane;bis(piperidine);bis(pyrrolidine);1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydropyridine;thiazepane 1,1-dioxide;1,3-thiazolidine;thiolane.

Molecular Properties

• Compound Name: 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;3H-azepine;2H-chromene;cyclopentanone;1,4-diazabicyclo[2.2.2]octane;2,3-dihydro-1H-indene;4,5-dihydro-1,3-oxazole;2,5-dihydro-1H-pyrrole;imidazolidine;methane;3-methylideneisoindol-1-one;morpholine;7-oxabicyclo[2.2.1]hepta-2,5-diene;7-oxabicyclo[2.2.1]heptane;1,3-oxazolidin-2-one;oxolane;bis(piperidine);bis(pyrrolidine);1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydropyridine;thiazepane 1,1-dioxide;1,3-thiazolidine;thiolane
• PubChem CID: 159507175
• Molecular Formula: C132H218N18O12S3
• Molecular Weight: 2345.51 g/mol
• Exact Mass: 2343.62
• IUPAC Name: 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;3H-azepine;2H-chromene;cyclopentanone;1,4-diazabicyclo[2.2.2]octane;2,3-dihydro-1H-indene;4,5-dihydro-1,3-oxazole;2,5-dihydro-1H-pyrrole;imidazolidine;methane;3-methylideneisoindol-1-one;morpholine;7-oxabicyclo[2.2.1]hepta-2,5-diene;7-oxabicyclo[2.2.1]heptane;1,3-oxazolidin-2-one;oxolane;bis(piperidine);bis(pyrrolidine);1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydropyridine;thiazepane 1,1-dioxide;1,3-thiazolidine;thiolane
• SMILES: C.C1=CC2C=CC1O2.C1=CCC=NC=C1.C1=CCNC1.C1=CNCCC1.C1=Cc2ccccc2OC1.C1=NCCO1.C1CC2CCC1O2.C1CCN2CCCCC2C1.C1CCNC1.C1CCNC1.C1CCNCC1.C1CCNCC1.C1CCOC1.C1CCSC1.C1CN2CCN1CC2.C1CNCN1.C1COCCN1.C1CSCN1.C=C1NC(=O)c2ccccc21.O=C1CCCC1.O=C1NCCO1.O=S1(=O)CCCCCN1.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCCC2
• InChI: InChI=1S/C10H12.C9H7NO.C9H17N.C9H8O.C9H10.C6H12N2.C6H7N.C6H10O.C6H6O.C5H11NO2S.2C5H11N.C5H9N.C5H8O.C4H9NO.2C4H9N.C4H7N.C4H8O.C4H8S.C3H8N2.C3H5NO2.C3H5NO.C3H7NS.CH4/c1-2-6-10-8-4-3-7-9(10)5-1;1-6-7-4-2-3-5-8(7)9(11)10-6;1-3-7-10-8-4-2-6-9(10)5-1;1-2-6-9-8(4-1)5-3-7-10-9;1-2-5-9-7-3-6-8(9)4-1;1-2-8-5-3-7(1)4-6-8;1-2-4-6-7-5-3-1;2*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;6-5-3-1-2-4-5;1-3-6-4-2-5-1;5*1-2-4-5-3-1;1-2-5-3-4-1;5-3-4-1-2-6-3;2*1-2-5-3-4-1;/h1-2,5-6H,3-4,7-8H2;2-5H,1H2,(H,10,11);9H,1-8H2;1-6H,7H2;1-2,4-5H,3,6-7H2;1-6H2;1-3,5-6H,4H2;5-6H,1-4H2;1-6H;6H,1-5H2;2*6H,1-5H2;2,4,6H,1,3,5H2;1-4H2;5H,1-4H2;2*5H,1-4H2;1-2,5H,3-4H2;2*1-4H2;4-5H,1-3H2;1-2H2,(H,4,5);3H,1-2H2;4H,1-3H2;1H4
• InChIKey: MADINAFEEFFDBA-UHFFFAOYSA-N
• XLogP: 19.86
• TPSA: 340.79 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 29
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2345.51
LogP ≤ 5	19.86
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;3H-azepine;2H-chromene;cyclopentanone;1,4-diazabicyclo[2.2.2]octane;2,3-dihydro-1H-indene;4,5-dihydro-1,3-oxazole;2,5-dihydro-1H-pyrrole;imidazolidine;methane;3-methylideneisoindol-1-one;morpholine;7-oxabicyclo[2.2.1]hepta-2,5-diene;7-oxabicyclo[2.2.1]heptane;1,3-oxazolidin-2-one;oxolane;bis(piperidine);bis(pyrrolidine);1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydropyridine;thiazepane 1,1-dioxide;1,3-thiazolidine;thiolane?

The IUPAC name of 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;3H-azepine;2H-chromene;cyclopentanone;1,4-diazabicyclo[2.2.2]octane;2,3-dihydro-1H-indene;4,5-dihydro-1,3-oxazole;2,5-dihydro-1H-pyrrole;imidazolidine;methane;3-methylideneisoindol-1-one;morpholine;7-oxabicyclo[2.2.1]hepta-2,5-diene;7-oxabicyclo[2.2.1]heptane;1,3-oxazolidin-2-one;oxolane;bis(piperidine);bis(pyrrolidine);1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydropyridine;thiazepane 1,1-dioxide;1,3-thiazolidine;thiolane (CID 159507175) is 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;3H-azepine;2H-chromene;cyclopentanone;1,4-diazabicyclo[2.2.2]octane;2,3-dihydro-1H-indene;4,5-dihydro-1,3-oxazole;2,5-dihydro-1H-pyrrole;imidazolidine;methane;3-methylideneisoindol-1-one;morpholine;7-oxabicyclo[2.2.1]hepta-2,5-diene;7-oxabicyclo[2.2.1]heptane;1,3-oxazolidin-2-one;oxolane;bis(piperidine);bis(pyrrolidine);1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydropyridine;thiazepane 1,1-dioxide;1,3-thiazolidine;thiolane.

What is the SMILES notation for 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;3H-azepine;2H-chromene;cyclopentanone;1,4-diazabicyclo[2.2.2]octane;2,3-dihydro-1H-indene;4,5-dihydro-1,3-oxazole;2,5-dihydro-1H-pyrrole;imidazolidine;methane;3-methylideneisoindol-1-one;morpholine;7-oxabicyclo[2.2.1]hepta-2,5-diene;7-oxabicyclo[2.2.1]heptane;1,3-oxazolidin-2-one;oxolane;bis(piperidine);bis(pyrrolidine);1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydropyridine;thiazepane 1,1-dioxide;1,3-thiazolidine;thiolane?

The canonical SMILES for 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;3H-azepine;2H-chromene;cyclopentanone;1,4-diazabicyclo[2.2.2]octane;2,3-dihydro-1H-indene;4,5-dihydro-1,3-oxazole;2,5-dihydro-1H-pyrrole;imidazolidine;methane;3-methylideneisoindol-1-one;morpholine;7-oxabicyclo[2.2.1]hepta-2,5-diene;7-oxabicyclo[2.2.1]heptane;1,3-oxazolidin-2-one;oxolane;bis(piperidine);bis(pyrrolidine);1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydropyridine;thiazepane 1,1-dioxide;1,3-thiazolidine;thiolane is C.C1=CC2C=CC1O2.C1=CCC=NC=C1.C1=CCNC1.C1=CNCCC1.C1=Cc2ccccc2OC1.C1=NCCO1.C1CC2CCC1O2.C1CCN2CCCCC2C1.C1CCNC1.C1CCNC1.C1CCNCC1.C1CCNCC1.C1CCOC1.C1CCSC1.C1CN2CCN1CC2.C1CNCN1.C1COCCN1.C1CSCN1.C=C1NC(=O)c2ccccc21.O=C1CCCC1.O=C1NCCO1.O=S1(=O)CCCCCN1.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCCC2.

What is the InChIKey of 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;3H-azepine;2H-chromene;cyclopentanone;1,4-diazabicyclo[2.2.2]octane;2,3-dihydro-1H-indene;4,5-dihydro-1,3-oxazole;2,5-dihydro-1H-pyrrole;imidazolidine;methane;3-methylideneisoindol-1-one;morpholine;7-oxabicyclo[2.2.1]hepta-2,5-diene;7-oxabicyclo[2.2.1]heptane;1,3-oxazolidin-2-one;oxolane;bis(piperidine);bis(pyrrolidine);1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydropyridine;thiazepane 1,1-dioxide;1,3-thiazolidine;thiolane?

The InChIKey is MADINAFEEFFDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12.C9H7NO.C9H17N.C9H8O.C9H10.C6H12N2.C6H7N.C6H10O.C6H6O.C5H11NO2S.2C5H11N.C5H9N.C5H8O.C4H9NO.2C4H9N.C4H7N.C4H8O.C4H8S.C3H8N2.C3H5NO2.C3H5NO.C3H7NS.CH4/c1-2-6-10-8-4-3-7-9(10)5-1;1-6-7-4-2-3-5-8(7)9(11)10-6;1-3-7-10-8-4-2-6-9(10)5-1;1-2-6-9-8(4-1)5-3-7-10-9;1-2-5-9-7-3-6-8(9)4-1;1-2-8-5-3-7(1)4-6-8;1-2-4-6-7-5-3-1;2*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;6-5-3-1-2-4-5;1-3-6-4-2-5-1;5*1-2-4-5-3-1;1-2-5-3-4-1;5-3-4-1-2-6-3;2*1-2-5-3-4-1;/h1-2,5-6H,3-4,7-8H2;2-5H,1H2,(H,10,11);9H,1-8H2;1-6H,7H2;1-2,4-5H,3,6-7H2;1-6H2;1-3,5-6H,4H2;5-6H,1-4H2;1-6H;6H,1-5H2;2*6H,1-5H2;2,4,6H,1,3,5H2;1-4H2;5H,1-4H2;2*5H,1-4H2;1-2,5H,3-4H2;2*1-4H2;4-5H,1-3H2;1-2H2,(H,4,5);3H,1-2H2;4H,1-3H2;1H4.

What are the key properties of 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;3H-azepine;2H-chromene;cyclopentanone;1,4-diazabicyclo[2.2.2]octane;2,3-dihydro-1H-indene;4,5-dihydro-1,3-oxazole;2,5-dihydro-1H-pyrrole;imidazolidine;methane;3-methylideneisoindol-1-one;morpholine;7-oxabicyclo[2.2.1]hepta-2,5-diene;7-oxabicyclo[2.2.1]heptane;1,3-oxazolidin-2-one;oxolane;bis(piperidine);bis(pyrrolidine);1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydropyridine;thiazepane 1,1-dioxide;1,3-thiazolidine;thiolane?

2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;3H-azepine;2H-chromene;cyclopentanone;1,4-diazabicyclo[2.2.2]octane;2,3-dihydro-1H-indene;4,5-dihydro-1,3-oxazole;2,5-dihydro-1H-pyrrole;imidazolidine;methane;3-methylideneisoindol-1-one;morpholine;7-oxabicyclo[2.2.1]hepta-2,5-diene;7-oxabicyclo[2.2.1]heptane;1,3-oxazolidin-2-one;oxolane;bis(piperidine);bis(pyrrolidine);1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydropyridine;thiazepane 1,1-dioxide;1,3-thiazolidine;thiolane has a molecular weight of 2345.51 g/mol, XLogP of 19.86, 0 rotatable bonds, 13 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;3H-azepine;2H-chromene;cyclopentanone;1,4-diazabicyclo[2.2.2]octane;2,3-dihydro-1H-indene;4,5-dihydro-1,3-oxazole;2,5-dihydro-1H-pyrrole;imidazolidine;methane;3-methylideneisoindol-1-one;morpholine;7-oxabicyclo[2.2.1]hepta-2,5-diene;7-oxabicyclo[2.2.1]heptane;1,3-oxazolidin-2-one;oxolane;bis(piperidine);bis(pyrrolidine);1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydropyridine;thiazepane 1,1-dioxide;1,3-thiazolidine;thiolane is sourced from PubChem (CID 159507175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).