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

C25H32NO2+ — CID 7078464

IUPAC[(1R,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2,2-diphenylacetate
SMILESC[N+]12CCCC[C@H]1[C@H](COC(=O)C(c1ccccc1)c1ccccc1)CCC2
InChIInChI=1S/C25H32NO2/c1-26-17-9-8-16-23(26)22(15-10-18-26)19-28-25(27)24(20-11-4-2-5-12-20)21-13-6-3-7-14-21/h2-7,11-14,22-24H,8-10,15-19H2,1H3/q+1/t22-,23-,26?/m0/s1
InChIKeyNFYRNAJXDJGGCJ-XAWUTYGVSA-N
MW378.54 g/mol
LogP4.77
Rot. Bonds5

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

[(1R,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2,2-diphenylacetate (PubChem CID 7078464) has the molecular formula C25H32NO2+ and a molecular weight of 378.54 g/mol. Its IUPAC name is [(1R,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2,2-diphenylacetate.

Molecular Properties

Compound Name[(1R,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2,2-diphenylacetate
PubChem CID7078464
Molecular FormulaC25H32NO2+
Molecular Weight378.54 g/mol
Exact Mass378.24
IUPAC Name[(1R,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2,2-diphenylacetate
SMILESC[N+]12CCCC[C@H]1[C@H](COC(=O)C(c1ccccc1)c1ccccc1)CCC2
InChIInChI=1S/C25H32NO2/c1-26-17-9-8-16-23(26)22(15-10-18-26)19-28-25(27)24(20-11-4-2-5-12-20)21-13-6-3-7-14-21/h2-7,11-14,22-24H,8-10,15-19H2,1H3/q+1/t22-,23-,26?/m0/s1
InChIKeyNFYRNAJXDJGGCJ-XAWUTYGVSA-N
XLogP4.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.54
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(1R,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2,2-diphenylacetate with MolForge

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Related Compounds

[(1S,5R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2-hydroxybenzoate
CID 129425961
[(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl (E)-3-phenylprop-2-enoate iodide
CID 44659456
[(1S,5R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl pyridine-2-carboxylate
CID 129425935
[(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
[(1S,5R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 4-methoxybenzoate
CID 933701
[(1R,5S,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2-methylprop-2-enoate
CID 124871600
[(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2,4,5-trimethylbenzoate
CID 6953497
[(1S,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 5-(benzylsulfanylmethyl)furan-2-carboxylate iodide
CID 44656281
[(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2,4-dimethoxybenzoate
CID 6955567
[(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 1,3-benzodioxole-5-carboxylate
CID 6955048
[(1S,5R,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 1,3-benzodioxole-5-carboxylate
CID 124766486
[(1R)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2,4-dimethoxybenzoate iodide
CID 52993524

Frequently Asked Questions

What is the IUPAC name of [(1R,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2,2-diphenylacetate?
The IUPAC name of [(1R,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2,2-diphenylacetate (CID 7078464) is [(1R,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2,2-diphenylacetate.
What is the SMILES notation for [(1R,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2,2-diphenylacetate?
The canonical SMILES for [(1R,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2,2-diphenylacetate is C[N+]12CCCC[C@H]1[C@H](COC(=O)C(c1ccccc1)c1ccccc1)CCC2.
What is the InChIKey of [(1R,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2,2-diphenylacetate?
The InChIKey is NFYRNAJXDJGGCJ-XAWUTYGVSA-N. The full InChI is InChI=1S/C25H32NO2/c1-26-17-9-8-16-23(26)22(15-10-18-26)19-28-25(27)24(20-11-4-2-5-12-20)21-13-6-3-7-14-21/h2-7,11-14,22-24H,8-10,15-19H2,1H3/q+1/t22-,23-,26?/m0/s1.
What are the key properties of [(1R,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2,2-diphenylacetate?
[(1R,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2,2-diphenylacetate has a molecular weight of 378.54 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2,2-diphenylacetate is sourced from PubChem (CID 7078464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).