1-[[(1R,9aS)-spiro[1,2,3,4,6,7,8,9a-octahydroquinolizine-9,2'-1,3-dithiane]-1-yl]methyl]piperidine-2,6-dione

C18H28N2O2S2 — CID 11440066

IUPAC1-[[(1R,9aS)-spiro[1,2,3,4,6,7,8,9a-octahydroquinolizine-9,2'-1,3-dithiane]-1-yl]methyl]piperidine-2,6-dione
SMILESO=C1CCCC(=O)N1C[C@H]1CCCN2CCCC3(SCCCS3)[C@H]12
InChIInChI=1S/C18H28N2O2S2/c21-15-6-1-7-16(22)20(15)13-14-5-2-9-19-10-3-8-18(17(14)19)23-11-4-12-24-18/h14,17H,1-13H2/t14-,17+/m1/s1
InChIKeyXSZFYEYZQVOLOS-PBHICJAKSA-N
MW368.57 g/mol
LogP2.97
Rot. Bonds2

About 1-[[(1R,9aS)-spiro[1,2,3,4,6,7,8,9a-octahydroquinolizine-9,2'-1,3-dithiane]-1-yl]methyl]piperidine-2,6-dione

1-[[(1R,9aS)-spiro[1,2,3,4,6,7,8,9a-octahydroquinolizine-9,2'-1,3-dithiane]-1-yl]methyl]piperidine-2,6-dione (PubChem CID 11440066) has the molecular formula C18H28N2O2S2 and a molecular weight of 368.57 g/mol. Its IUPAC name is 1-[[(1R,9aS)-spiro[1,2,3,4,6,7,8,9a-octahydroquinolizine-9,2'-1,3-dithiane]-1-yl]methyl]piperidine-2,6-dione.

Molecular Properties

Compound Name1-[[(1R,9aS)-spiro[1,2,3,4,6,7,8,9a-octahydroquinolizine-9,2'-1,3-dithiane]-1-yl]methyl]piperidine-2,6-dione
PubChem CID11440066
Molecular FormulaC18H28N2O2S2
Molecular Weight368.57 g/mol
Exact Mass368.16
IUPAC Name1-[[(1R,9aS)-spiro[1,2,3,4,6,7,8,9a-octahydroquinolizine-9,2'-1,3-dithiane]-1-yl]methyl]piperidine-2,6-dione
SMILESO=C1CCCC(=O)N1C[C@H]1CCCN2CCCC3(SCCCS3)[C@H]12
InChIInChI=1S/C18H28N2O2S2/c21-15-6-1-7-16(22)20(15)13-14-5-2-9-19-10-3-8-18(17(14)19)23-11-4-12-24-18/h14,17H,1-13H2/t14-,17+/m1/s1
InChIKeyXSZFYEYZQVOLOS-PBHICJAKSA-N
XLogP2.97
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.57
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[[(1R,9aS)-spiro[1,2,3,4,6,7,8,9a-octahydroquinolizine-9,2'-1,3-dithiane]-1-yl]methyl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[(1R,9aS)-spiro[1,2,3,4,6,7,8,9a-octahydroquinolizine-9,2'-1,3-dithiane]-1-yl]methyl]piperidine-2,6-dione?
The IUPAC name of 1-[[(1R,9aS)-spiro[1,2,3,4,6,7,8,9a-octahydroquinolizine-9,2'-1,3-dithiane]-1-yl]methyl]piperidine-2,6-dione (CID 11440066) is 1-[[(1R,9aS)-spiro[1,2,3,4,6,7,8,9a-octahydroquinolizine-9,2'-1,3-dithiane]-1-yl]methyl]piperidine-2,6-dione.
What is the SMILES notation for 1-[[(1R,9aS)-spiro[1,2,3,4,6,7,8,9a-octahydroquinolizine-9,2'-1,3-dithiane]-1-yl]methyl]piperidine-2,6-dione?
The canonical SMILES for 1-[[(1R,9aS)-spiro[1,2,3,4,6,7,8,9a-octahydroquinolizine-9,2'-1,3-dithiane]-1-yl]methyl]piperidine-2,6-dione is O=C1CCCC(=O)N1C[C@H]1CCCN2CCCC3(SCCCS3)[C@H]12.
What is the InChIKey of 1-[[(1R,9aS)-spiro[1,2,3,4,6,7,8,9a-octahydroquinolizine-9,2'-1,3-dithiane]-1-yl]methyl]piperidine-2,6-dione?
The InChIKey is XSZFYEYZQVOLOS-PBHICJAKSA-N. The full InChI is InChI=1S/C18H28N2O2S2/c21-15-6-1-7-16(22)20(15)13-14-5-2-9-19-10-3-8-18(17(14)19)23-11-4-12-24-18/h14,17H,1-13H2/t14-,17+/m1/s1.
What are the key properties of 1-[[(1R,9aS)-spiro[1,2,3,4,6,7,8,9a-octahydroquinolizine-9,2'-1,3-dithiane]-1-yl]methyl]piperidine-2,6-dione?
1-[[(1R,9aS)-spiro[1,2,3,4,6,7,8,9a-octahydroquinolizine-9,2'-1,3-dithiane]-1-yl]methyl]piperidine-2,6-dione has a molecular weight of 368.57 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1R,9aS)-spiro[1,2,3,4,6,7,8,9a-octahydroquinolizine-9,2'-1,3-dithiane]-1-yl]methyl]piperidine-2,6-dione is sourced from PubChem (CID 11440066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).