[(1S,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 2-benzamidoacetate

C19H27N2O3+ — CID 11898479

IUPAC[(1S,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 2-benzamidoacetate
SMILESO=C(CNC(=O)c1ccccc1)OC[C@H]1CCC[NH+]2CCCC[C@H]12
InChIInChI=1S/C19H26N2O3/c22-18(13-20-19(23)15-7-2-1-3-8-15)24-14-16-9-6-12-21-11-5-4-10-17(16)21/h1-3,7-8,16-17H,4-6,9-14H2,(H,20,23)/p+1/t16-,17-/m1/s1
InChIKeyHOXLEEYZWFUSMS-IAGOWNOFSA-O
MW331.44 g/mol
LogP0.81
Rot. Bonds5

About [(1S,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 2-benzamidoacetate

[(1S,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 2-benzamidoacetate (PubChem CID 11898479) has the molecular formula C19H27N2O3+ and a molecular weight of 331.44 g/mol. Its IUPAC name is [(1S,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 2-benzamidoacetate.

Molecular Properties

Compound Name[(1S,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 2-benzamidoacetate
PubChem CID11898479
Molecular FormulaC19H27N2O3+
Molecular Weight331.44 g/mol
Exact Mass331.20
IUPAC Name[(1S,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 2-benzamidoacetate
SMILESO=C(CNC(=O)c1ccccc1)OC[C@H]1CCC[NH+]2CCCC[C@H]12
InChIInChI=1S/C19H26N2O3/c22-18(13-20-19(23)15-7-2-1-3-8-15)24-14-16-9-6-12-21-11-5-4-10-17(16)21/h1-3,7-8,16-17H,4-6,9-14H2,(H,20,23)/p+1/t16-,17-/m1/s1
InChIKeyHOXLEEYZWFUSMS-IAGOWNOFSA-O
XLogP0.81
TPSA59.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl benzoate
CID 6939222
[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-benzamidoacetate
CID 673400
[(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl N-phenylcarbamate
CID 11871214
cyclohexylmethyl 2-[(4-phenylbenzoyl)amino]acetate
CID 7854658
[(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 4-aminobenzoate
CID 11859141
[2-(dicyclohexylamino)-2-oxoethyl] 2-benzamidoacetate
CID 3593681
N-[[(1R,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl]-3-bromobenzamide
CID 7767929
[(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 3-bromopropanoate
CID 11873346
[(1S,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 4-methoxybenzoate
CID 6942190
[(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl N-(4-chlorophenyl)carbamate
CID 7290179
[(1S,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 3,4-difluorobenzoate
CID 11894457
N-[[(1R,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl]-2-methylbenzamide
CID 7120208

Frequently Asked Questions

What is the IUPAC name of [(1S,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 2-benzamidoacetate?
The IUPAC name of [(1S,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 2-benzamidoacetate (CID 11898479) is [(1S,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 2-benzamidoacetate.
What is the SMILES notation for [(1S,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 2-benzamidoacetate?
The canonical SMILES for [(1S,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 2-benzamidoacetate is O=C(CNC(=O)c1ccccc1)OC[C@H]1CCC[NH+]2CCCC[C@H]12.
What is the InChIKey of [(1S,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 2-benzamidoacetate?
The InChIKey is HOXLEEYZWFUSMS-IAGOWNOFSA-O. The full InChI is InChI=1S/C19H26N2O3/c22-18(13-20-19(23)15-7-2-1-3-8-15)24-14-16-9-6-12-21-11-5-4-10-17(16)21/h1-3,7-8,16-17H,4-6,9-14H2,(H,20,23)/p+1/t16-,17-/m1/s1.
What are the key properties of [(1S,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 2-benzamidoacetate?
[(1S,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 2-benzamidoacetate has a molecular weight of 331.44 g/mol, XLogP of 0.81, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 2-benzamidoacetate is sourced from PubChem (CID 11898479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).