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

C21H33BrNO2+ — CID 11876407

IUPAC[(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl (5S,7R)-3-bromoadamantane-1-carboxylate
SMILESO=C(OC[C@@H]1CCC[NH+]2CCCC[C@H]12)C12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2
InChIInChI=1S/C21H32BrNO2/c22-21-11-15-8-16(12-21)10-20(9-15,14-21)19(24)25-13-17-4-3-7-23-6-2-1-5-18(17)23/h15-18H,1-14H2/p+1/t15-,16+,17-,18+,20?,21?/m0/s1
InChIKeyFOMDFGUQTIWHEP-VBBMSDFBSA-O
MW411.40 g/mol
LogP3.11
Rot. Bonds3

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

[(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl (5S,7R)-3-bromoadamantane-1-carboxylate (PubChem CID 11876407) has the molecular formula C21H33BrNO2+ and a molecular weight of 411.40 g/mol. Its IUPAC name is [(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl (5S,7R)-3-bromoadamantane-1-carboxylate.

Molecular Properties

Compound Name[(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl (5S,7R)-3-bromoadamantane-1-carboxylate
PubChem CID11876407
Molecular FormulaC21H33BrNO2+
Molecular Weight411.40 g/mol
Exact Mass410.17
IUPAC Name[(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl (5S,7R)-3-bromoadamantane-1-carboxylate
SMILESO=C(OC[C@@H]1CCC[NH+]2CCCC[C@H]12)C12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2
InChIInChI=1S/C21H32BrNO2/c22-21-11-15-8-16(12-21)10-20(9-15,14-21)19(24)25-13-17-4-3-7-23-6-2-1-5-18(17)23/h15-18H,1-14H2/p+1/t15-,16+,17-,18+,20?,21?/m0/s1
InChIKeyFOMDFGUQTIWHEP-VBBMSDFBSA-O
XLogP3.11
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.40
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl (5S,7R)-3-bromoadamantane-1-carboxylate with MolForge

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Related Compounds

[(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 3-bromopropanoate
CID 11873346
[2-(methylamino)-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate
CID 98306479
[(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl (2R)-2-bromohexanoate
CID 11873468
[(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl (5S,7S)-3-chloroadamantane-1-carboxylate
CID 98486063
[(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 3-(2,5-dioxopyrrolidin-1-yl)propanoate
CID 11859134
(5S,7R)-3-bromo-N-cyclohexyladamantane-1-carboxamide
CID 7732702
[(1S,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 2,4,6-trimethylbenzoate
CID 11909239
[2-(ethylcarbamoylamino)-2-oxoethyl] (5S,7S)-3-bromoadamantane-1-carboxylate
CID 23350592
[3-(2-amino-2-oxoethoxy)phenyl]methyl 3-bromoadamantane-1-carboxylate
CID 75364434
(4-cyanophenyl) (5S,7R)-3-bromoadamantane-1-carboxylate
CID 7741448
O-[[(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl] N-ethylcarbamothioate
CID 11872333
ethyl 3-methyladamantane-1-carboxylate
CID 91035381

Frequently Asked Questions

What is the IUPAC name of [(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl (5S,7R)-3-bromoadamantane-1-carboxylate?
The IUPAC name of [(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl (5S,7R)-3-bromoadamantane-1-carboxylate (CID 11876407) is [(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl (5S,7R)-3-bromoadamantane-1-carboxylate.
What is the SMILES notation for [(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl (5S,7R)-3-bromoadamantane-1-carboxylate?
The canonical SMILES for [(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl (5S,7R)-3-bromoadamantane-1-carboxylate is O=C(OC[C@@H]1CCC[NH+]2CCCC[C@H]12)C12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2.
What is the InChIKey of [(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl (5S,7R)-3-bromoadamantane-1-carboxylate?
The InChIKey is FOMDFGUQTIWHEP-VBBMSDFBSA-O. The full InChI is InChI=1S/C21H32BrNO2/c22-21-11-15-8-16(12-21)10-20(9-15,14-21)19(24)25-13-17-4-3-7-23-6-2-1-5-18(17)23/h15-18H,1-14H2/p+1/t15-,16+,17-,18+,20?,21?/m0/s1.
What are the key properties of [(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl (5S,7R)-3-bromoadamantane-1-carboxylate?
[(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl (5S,7R)-3-bromoadamantane-1-carboxylate has a molecular weight of 411.40 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl (5S,7R)-3-bromoadamantane-1-carboxylate is sourced from PubChem (CID 11876407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).