[(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

C22H35ClNO2+ — CID 98486063

IUPAC[(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
SMILESC[N+]12CCCC[C@@H]1[C@H](COC(=O)C13C[C@@H]4C[C@H](CC(Cl)(C4)C1)C3)CCC2
InChIInChI=1S/C22H35ClNO2/c1-24-7-3-2-6-19(24)18(5-4-8-24)14-26-20(25)21-10-16-9-17(11-21)13-22(23,12-16)15-21/h16-19H,2-15H2,1H3/q+1/t16-,17-,18-,19+,21?,22?,24?/m0/s1
InChIKeyKBOAUZXZOYOMEX-UJAKOLNISA-N
MW380.98 g/mol
LogP4.52
Rot. Bonds3

About [(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

[(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 (PubChem CID 98486063) has the molecular formula C22H35ClNO2+ and a molecular weight of 380.98 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID98486063
Molecular FormulaC22H35ClNO2+
Molecular Weight380.98 g/mol
Exact Mass380.24
IUPAC Name[(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
SMILESC[N+]12CCCC[C@@H]1[C@H](COC(=O)C13C[C@@H]4C[C@H](CC(Cl)(C4)C1)C3)CCC2
InChIInChI=1S/C22H35ClNO2/c1-24-7-3-2-6-19(24)18(5-4-8-24)14-26-20(25)21-10-16-9-17(11-21)13-22(23,12-16)15-21/h16-19H,2-15H2,1H3/q+1/t16-,17-,18-,19+,21?,22?,24?/m0/s1
InChIKeyKBOAUZXZOYOMEX-UJAKOLNISA-N
XLogP4.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.98
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(1R,5R,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl (2S)-2-hydroxypropanoate
CID 129449164
[(1S,5R,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl piperidine-4-carboxylate
CID 129449109
bis[(5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl)methyl] decanedioate
CID 10485428
[(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 4-chlorobenzoate
CID 6953526
[2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] (5S,7S)-3-chloroadamantane-1-carboxylate
CID 23351981
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7447942
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 2406578
[(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
[2-(4-cyclohexylphenyl)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7843965
[(1S,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2-methylbenzoate
CID 11860480
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C[N+]12CCCC[C@@H]1[C@H](COC(=O)C13C[C@@H]4C[C@H](CC(Cl)(C4)C1)C3)CCC2.
What is the InChIKey of [(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?
The InChIKey is KBOAUZXZOYOMEX-UJAKOLNISA-N. The full InChI is InChI=1S/C22H35ClNO2/c1-24-7-3-2-6-19(24)18(5-4-8-24)14-26-20(25)21-10-16-9-17(11-21)13-22(23,12-16)15-21/h16-19H,2-15H2,1H3/q+1/t16-,17-,18-,19+,21?,22?,24?/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 380.98 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 98486063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).