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

C19H25N2O2+ — CID 776178

IUPAC2-[[(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
SMILESC[N@+]12CCCC[C@H]1[C@H](CN1C(=O)c3ccccc3C1=O)CCC2
InChIInChI=1S/C19H25N2O2/c1-21-11-5-4-10-17(21)14(7-6-12-21)13-20-18(22)15-8-2-3-9-16(15)19(20)23/h2-3,8-9,14,17H,4-7,10-13H2,1H3/q+1/t14-,17-,21+/m0/s1
InChIKeyUMWVQFMDELFMHV-XXHMAFKTSA-N
MW313.42 g/mol
LogP2.69
Rot. Bonds2

About 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

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 (PubChem CID 776178) has the molecular formula C19H25N2O2+ and a molecular weight of 313.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(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
PubChem CID776178
Molecular FormulaC19H25N2O2+
Molecular Weight313.42 g/mol
Exact Mass313.19
IUPAC Name2-[[(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
SMILESC[N@+]12CCCC[C@H]1[C@H](CN1C(=O)c3ccccc3C1=O)CCC2
InChIInChI=1S/C19H25N2O2/c1-21-11-5-4-10-17(21)14(7-6-12-21)13-20-18(22)15-8-2-3-9-16(15)19(20)23/h2-3,8-9,14,17H,4-7,10-13H2,1H3/q+1/t14-,17-,21+/m0/s1
InChIKeyUMWVQFMDELFMHV-XXHMAFKTSA-N
XLogP2.69
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 52.69
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'}

Analyze 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 with MolForge

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Related Compounds

2-[(1,3-dioxoisoindol-2-yl)methyl]-N-(2-hydroxypropyl)cyclohexane-1-carboxamide
CID 108786916
2-[(2-hydroxycyclohexyl)methyl]-3-methylideneisoindol-1-one
CID 64911476
[(1S,5R,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2-naphthalen-1-ylacetate
CID 124871568
2-[[2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexanecarbonyl]amino]pentanoic acid
CID 108786872
2-[[2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexanecarbonyl]amino]-4-methylpentanoic acid
CID 108786803
N-(4,6-dimethylpyrimidin-2-yl)-2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexane-1-carboxamide
CID 108799768
2-[(5-oxopyrrolidin-2-yl)methyl]isoindole-1,3-dione
CID 22958643
N-(3,4-dimethylphenyl)-2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexane-1-carboxamide
CID 108786922
N-[4-(dimethylamino)phenyl]-2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexane-1-carboxamide
CID 108786884
2-[(2-hydroxycyclohexyl)methyl]-5-methylisoindole-1,3-dione
CID 64911474
2-[[2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexanecarbonyl]amino]-4,5-dimethylthiophene-3-carboxamide
CID 108799844
2-[(1,3-dioxoisoindol-2-yl)methyl]-N-(4-fluorophenyl)cyclohexane-1-carboxamide
CID 108799794

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[N@+]12CCCC[C@H]1[C@H](CN1C(=O)c3ccccc3C1=O)CCC2.
What is the InChIKey of 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?
The InChIKey is UMWVQFMDELFMHV-XXHMAFKTSA-N. The full InChI is InChI=1S/C19H25N2O2/c1-21-11-5-4-10-17(21)14(7-6-12-21)13-20-18(22)15-8-2-3-9-16(15)19(20)23/h2-3,8-9,14,17H,4-7,10-13H2,1H3/q+1/t14-,17-,21+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 313.42 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 776178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).