[(2R,4aS)-2-methyl-1-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-5-yl] benzoate;hydrochloride

C20H30ClNO2 — CID 24845887

IUPAC[(2R,4aS)-2-methyl-1-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-5-yl] benzoate;hydrochloride
SMILESCCCN1C2CCCC(OC(=O)c3ccccc3)[C@H]2CC[C@H]1C.Cl
InChIInChI=1S/C20H29NO2.ClH/c1-3-14-21-15(2)12-13-17-18(21)10-7-11-19(17)23-20(22)16-8-5-4-6-9-16;/h4-6,8-9,15,17-19H,3,7,10-14H2,1-2H3;1H/t15-,17+,18?,19?;/m1./s1
InChIKeyLGCRPLBJSPZZPX-PBZRJNIOSA-N
MW351.92 g/mol
LogP4.70
Rot. Bonds4

About [(2R,4aS)-2-methyl-1-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-5-yl] benzoate;hydrochloride

[(2R,4aS)-2-methyl-1-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-5-yl] benzoate;hydrochloride (PubChem CID 24845887) has the molecular formula C20H30ClNO2 and a molecular weight of 351.92 g/mol. Its IUPAC name is [(2R,4aS)-2-methyl-1-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-5-yl] benzoate;hydrochloride.

Molecular Properties

Compound Name[(2R,4aS)-2-methyl-1-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-5-yl] benzoate;hydrochloride
PubChem CID24845887
Molecular FormulaC20H30ClNO2
Molecular Weight351.92 g/mol
Exact Mass351.20
IUPAC Name[(2R,4aS)-2-methyl-1-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-5-yl] benzoate;hydrochloride
SMILESCCCN1C2CCCC(OC(=O)c3ccccc3)[C@H]2CC[C@H]1C.Cl
InChIInChI=1S/C20H29NO2.ClH/c1-3-14-21-15(2)12-13-17-18(21)10-7-11-19(17)23-20(22)16-8-5-4-6-9-16;/h4-6,8-9,15,17-19H,3,7,10-14H2,1-2H3;1H/t15-,17+,18?,19?;/m1./s1
InChIKeyLGCRPLBJSPZZPX-PBZRJNIOSA-N
XLogP4.70
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.92
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(2R,4aS)-2-methyl-1-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-5-yl] benzoate;hydrochloride with MolForge

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Related Compounds

[(4S,4aS,8aR)-1-benzoyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-yl] benzoate
CID 5338357
[(1S,2R)-2-hydroxycycloheptyl] benzoate
CID 56958407
[(1R,2R)-2-prop-2-enoxycyclopentyl] benzoate
CID 11334083
[(1R,2S)-2-[(dimethylamino)methyl]cyclohexyl] benzoate
CID 44722542
[(1S,2S)-2-bromocyclooctyl] benzoate
CID 135055560
(3-benzoyloxy-10-benzyl-10-azatricyclo[5.2.1.02,6]decan-4-yl) benzoate
CID 170674316
8-tricyclo[5.2.1.02,6]decanyl benzoate
CID 4024084
ethyl (2S,5R)-8-benzoyloxy-10-azatricyclo[4.3.1.02,5]decane-10-carboxylate
CID 149067445
[(1S,7S,9aS)-7-benzoyloxy-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizin-1-yl] benzoate
CID 10385885
(2,5-dimethyl-1-propan-2-ylpiperidin-4-yl) benzoate
CID 586831
[(2R,4R,5R)-2,5-dimethyl-1-propan-2-ylpiperidin-4-yl] benzoate
CID 685743
[(2R,3S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl benzoate;hydrochloride
CID 54598419

Frequently Asked Questions

What is the IUPAC name of [(2R,4aS)-2-methyl-1-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-5-yl] benzoate;hydrochloride?
The IUPAC name of [(2R,4aS)-2-methyl-1-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-5-yl] benzoate;hydrochloride (CID 24845887) is [(2R,4aS)-2-methyl-1-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-5-yl] benzoate;hydrochloride.
What is the SMILES notation for [(2R,4aS)-2-methyl-1-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-5-yl] benzoate;hydrochloride?
The canonical SMILES for [(2R,4aS)-2-methyl-1-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-5-yl] benzoate;hydrochloride is CCCN1C2CCCC(OC(=O)c3ccccc3)[C@H]2CC[C@H]1C.Cl.
What is the InChIKey of [(2R,4aS)-2-methyl-1-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-5-yl] benzoate;hydrochloride?
The InChIKey is LGCRPLBJSPZZPX-PBZRJNIOSA-N. The full InChI is InChI=1S/C20H29NO2.ClH/c1-3-14-21-15(2)12-13-17-18(21)10-7-11-19(17)23-20(22)16-8-5-4-6-9-16;/h4-6,8-9,15,17-19H,3,7,10-14H2,1-2H3;1H/t15-,17+,18?,19?;/m1./s1.
What are the key properties of [(2R,4aS)-2-methyl-1-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-5-yl] benzoate;hydrochloride?
[(2R,4aS)-2-methyl-1-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-5-yl] benzoate;hydrochloride has a molecular weight of 351.92 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4aS)-2-methyl-1-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-5-yl] benzoate;hydrochloride is sourced from PubChem (CID 24845887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).