1-[(1S,5R,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]pyrrolidine-2,5-dione

C14H23N2O2+ — CID 129425909

IUPAC1-[(1S,5R,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]pyrrolidine-2,5-dione
SMILESC[N@+]12CCCC[C@H]1[C@@H](N1C(=O)CCC1=O)CCC2
InChIInChI=1S/C14H23N2O2/c1-16-9-3-2-6-12(16)11(5-4-10-16)15-13(17)7-8-14(15)18/h11-12H,2-10H2,1H3/q+1/t11-,12-,16+/m0/s1
InChIKeyMYYOGQZKFKTQSS-MQIPJXDCSA-N
MW251.35 g/mol
LogP1.30
Rot. Bonds1

About 1-[(1S,5R,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]pyrrolidine-2,5-dione

1-[(1S,5R,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]pyrrolidine-2,5-dione (PubChem CID 129425909) has the molecular formula C14H23N2O2+ and a molecular weight of 251.35 g/mol. Its IUPAC name is 1-[(1S,5R,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[(1S,5R,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]pyrrolidine-2,5-dione
PubChem CID129425909
Molecular FormulaC14H23N2O2+
Molecular Weight251.35 g/mol
Exact Mass251.18
IUPAC Name1-[(1S,5R,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]pyrrolidine-2,5-dione
SMILESC[N@+]12CCCC[C@H]1[C@@H](N1C(=O)CCC1=O)CCC2
InChIInChI=1S/C14H23N2O2/c1-16-9-3-2-6-12(16)11(5-4-10-16)15-13(17)7-8-14(15)18/h11-12H,2-10H2,1H3/q+1/t11-,12-,16+/m0/s1
InChIKeyMYYOGQZKFKTQSS-MQIPJXDCSA-N
XLogP1.30
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-[(1R,5R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]pyrrolidine-2,5-dione
CID 129425910
1-[2-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]pyrrolidine-2,5-dione
CID 118894944
1-(2-hydroxycyclohexyl)azepane-2,7-dione
CID 60884902
2-[[(1S,5R,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl]isoindole-1,3-dione
CID 776178
5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-carbonitrile
CID 3454607
2-(2,5-dioxopyrrolidin-1-yl)cyclohexane-1-carboxylic acid
CID 64817616
1-[2-(aminomethyl)cyclopentyl]pyrrolidine-2,5-dione
CID 43428512
(5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl)methanol iodide
CID 45042165
(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-carbonitrile iodide
CID 52994093
1,3-dicyclohexyl-1,3-diazepane-2,4,7-trione
CID 101192207
(6R,10aS)-6-methyl-2,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-6-ium-3-one
CID 124784783
(6S,10aS)-6-methyl-2,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-6-ium-3-one
CID 124784782

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[(1S,5R,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]pyrrolidine-2,5-dione (CID 129425909) is 1-[(1S,5R,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[(1S,5R,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[(1S,5R,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]pyrrolidine-2,5-dione is C[N@+]12CCCC[C@H]1[C@@H](N1C(=O)CCC1=O)CCC2.
What is the InChIKey of 1-[(1S,5R,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]pyrrolidine-2,5-dione?
The InChIKey is MYYOGQZKFKTQSS-MQIPJXDCSA-N. The full InChI is InChI=1S/C14H23N2O2/c1-16-9-3-2-6-12(16)11(5-4-10-16)15-13(17)7-8-14(15)18/h11-12H,2-10H2,1H3/q+1/t11-,12-,16+/m0/s1.
What are the key properties of 1-[(1S,5R,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]pyrrolidine-2,5-dione?
1-[(1S,5R,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]pyrrolidine-2,5-dione has a molecular weight of 251.35 g/mol, XLogP of 1.30, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5R,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 129425909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).