[(2R,4S,4aR,8aR)-4-ethynyl-1,2-dimethyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-yl] benzoate;hydrochloride

C20H26ClNO2 — CID 3066426

IUPAC[(2R,4S,4aR,8aR)-4-ethynyl-1,2-dimethyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-yl] benzoate;hydrochloride
SMILESC#C[C@]1(OC(=O)c2ccccc2)C[C@@H](C)N(C)[C@@H]2CCCC[C@H]21.Cl
InChIInChI=1S/C20H25NO2.ClH/c1-4-20(23-19(22)16-10-6-5-7-11-16)14-15(2)21(3)18-13-9-8-12-17(18)20;/h1,5-7,10-11,15,17-18H,8-9,12-14H2,2-3H3;1H/t15-,17-,18-,20+;/m1./s1
InChIKeyCYWZHNGATLWUHZ-BSUIWYASSA-N
MW347.89 g/mol
LogP3.92
Rot. Bonds2

About [(2R,4S,4aR,8aR)-4-ethynyl-1,2-dimethyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-yl] benzoate;hydrochloride

[(2R,4S,4aR,8aR)-4-ethynyl-1,2-dimethyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-yl] benzoate;hydrochloride (PubChem CID 3066426) has the molecular formula C20H26ClNO2 and a molecular weight of 347.89 g/mol. Its IUPAC name is [(2R,4S,4aR,8aR)-4-ethynyl-1,2-dimethyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-yl] benzoate;hydrochloride.

Molecular Properties

Compound Name[(2R,4S,4aR,8aR)-4-ethynyl-1,2-dimethyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-yl] benzoate;hydrochloride
PubChem CID3066426
Molecular FormulaC20H26ClNO2
Molecular Weight347.89 g/mol
Exact Mass347.17
IUPAC Name[(2R,4S,4aR,8aR)-4-ethynyl-1,2-dimethyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-yl] benzoate;hydrochloride
SMILESC#C[C@]1(OC(=O)c2ccccc2)C[C@@H](C)N(C)[C@@H]2CCCC[C@H]21.Cl
InChIInChI=1S/C20H25NO2.ClH/c1-4-20(23-19(22)16-10-6-5-7-11-16)14-15(2)21(3)18-13-9-8-12-17(18)20;/h1,5-7,10-11,15,17-18H,8-9,12-14H2,2-3H3;1H/t15-,17-,18-,20+;/m1./s1
InChIKeyCYWZHNGATLWUHZ-BSUIWYASSA-N
XLogP3.92
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.89
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(2R,4S,4aR,8aR)-4-ethynyl-1,2-dimethyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-yl] benzoate;hydrochloride with MolForge

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Related Compounds

[(2S,4S,5S)-4-ethynyl-1,2,5-trimethylpiperidin-4-yl] benzoate
CID 744308
(1R,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 90704167
[(1S,6S,7S)-7-[(E)-prop-1-enyl]-7-bicyclo[4.2.0]octanyl] benzoate
CID 11970087
(1,2-dimethylcyclohexyl) benzoate
CID 67593313
(10-benzoyloxy-1,8-dimethyl-11-oxatricyclo[6.2.1.02,7]undecan-9-yl) benzoate
CID 170674047
(1-cyclohexylcyclohexyl) benzoate
CID 54286012
(2,5-dimethyl-4-phenyl-1-propan-2-ylpiperidin-4-yl) benzoate
CID 2868081
[(1S,2R)-2-benzoyloxy-2-methylcyclohexyl] benzoate
CID 7107271
(2-methyl-1-phenylcyclobutyl) benzoate
CID 57296364
(1-methylcyclopropyl) benzoate
CID 14416714
[(4R,4aR,8aS)-1-methyl-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-yl] acetate
CID 6543773
1-adamantyl benzoate
CID 2753105

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,4aR,8aR)-4-ethynyl-1,2-dimethyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-yl] benzoate;hydrochloride?
The IUPAC name of [(2R,4S,4aR,8aR)-4-ethynyl-1,2-dimethyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-yl] benzoate;hydrochloride (CID 3066426) is [(2R,4S,4aR,8aR)-4-ethynyl-1,2-dimethyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-yl] benzoate;hydrochloride.
What is the SMILES notation for [(2R,4S,4aR,8aR)-4-ethynyl-1,2-dimethyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-yl] benzoate;hydrochloride?
The canonical SMILES for [(2R,4S,4aR,8aR)-4-ethynyl-1,2-dimethyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-yl] benzoate;hydrochloride is C#C[C@]1(OC(=O)c2ccccc2)C[C@@H](C)N(C)[C@@H]2CCCC[C@H]21.Cl.
What is the InChIKey of [(2R,4S,4aR,8aR)-4-ethynyl-1,2-dimethyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-yl] benzoate;hydrochloride?
The InChIKey is CYWZHNGATLWUHZ-BSUIWYASSA-N. The full InChI is InChI=1S/C20H25NO2.ClH/c1-4-20(23-19(22)16-10-6-5-7-11-16)14-15(2)21(3)18-13-9-8-12-17(18)20;/h1,5-7,10-11,15,17-18H,8-9,12-14H2,2-3H3;1H/t15-,17-,18-,20+;/m1./s1.
What are the key properties of [(2R,4S,4aR,8aR)-4-ethynyl-1,2-dimethyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-yl] benzoate;hydrochloride?
[(2R,4S,4aR,8aR)-4-ethynyl-1,2-dimethyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-yl] benzoate;hydrochloride has a molecular weight of 347.89 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,4aR,8aR)-4-ethynyl-1,2-dimethyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-yl] benzoate;hydrochloride is sourced from PubChem (CID 3066426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).