(1R,2R,3S,5S)-8-methyl-3-(4-methylphenyl)-2-(2-phenylethynyl)-8-azabicyclo[3.2.1]octane;hydrochloride

C23H26ClN — CID 44576865

IUPAC(1R,2R,3S,5S)-8-methyl-3-(4-methylphenyl)-2-(2-phenylethynyl)-8-azabicyclo[3.2.1]octane;hydrochloride
SMILESCc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C#Cc2ccccc2)N3C)cc1.Cl
InChIInChI=1S/C23H25N.ClH/c1-17-8-11-19(12-9-17)22-16-20-13-15-23(24(20)2)21(22)14-10-18-6-4-3-5-7-18;/h3-9,11-12,20-23H,13,15-16H2,1-2H3;1H/t20-,21-,22+,23+;/m0./s1
InChIKeyMNZCWNRZRKZOCQ-PQEADEMYSA-N
MW351.92 g/mol
LogP5.03
Rot. Bonds1

About (1R,2R,3S,5S)-8-methyl-3-(4-methylphenyl)-2-(2-phenylethynyl)-8-azabicyclo[3.2.1]octane;hydrochloride

(1R,2R,3S,5S)-8-methyl-3-(4-methylphenyl)-2-(2-phenylethynyl)-8-azabicyclo[3.2.1]octane;hydrochloride (PubChem CID 44576865) has the molecular formula C23H26ClN and a molecular weight of 351.92 g/mol. Its IUPAC name is (1R,2R,3S,5S)-8-methyl-3-(4-methylphenyl)-2-(2-phenylethynyl)-8-azabicyclo[3.2.1]octane;hydrochloride.

Molecular Properties

Compound Name(1R,2R,3S,5S)-8-methyl-3-(4-methylphenyl)-2-(2-phenylethynyl)-8-azabicyclo[3.2.1]octane;hydrochloride
PubChem CID44576865
Molecular FormulaC23H26ClN
Molecular Weight351.92 g/mol
Exact Mass351.18
IUPAC Name(1R,2R,3S,5S)-8-methyl-3-(4-methylphenyl)-2-(2-phenylethynyl)-8-azabicyclo[3.2.1]octane;hydrochloride
SMILESCc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C#Cc2ccccc2)N3C)cc1.Cl
InChIInChI=1S/C23H25N.ClH/c1-17-8-11-19(12-9-17)22-16-20-13-15-23(24(20)2)21(22)14-10-18-6-4-3-5-7-18;/h3-9,11-12,20-23H,13,15-16H2,1-2H3;1H/t20-,21-,22+,23+;/m0./s1
InChIKeyMNZCWNRZRKZOCQ-PQEADEMYSA-N
XLogP5.03
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.92
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1R,2R,3S,5S)-8-methyl-3-(4-methylphenyl)-2-(2-phenylethynyl)-8-azabicyclo[3.2.1]octane;hydrochloride with MolForge

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Related Compounds

Darotropium bromide
CID 46174144
Lobelane
CID 10470490
1-(5,5-Diphenyl-pentyl)-4-methyl-piperidine
CID 10358719
3-(8-Hex-5-enyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl)-2,2-diphenylpropanenitrile
CID 11431874
3-(Naphth-2-yl)-8-methyl-8-azabicyclo[3.2.1]octane
CID 18689926
3-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile
CID 44232952
1-[3-(4-Phenylphenyl)butyl]piperidine
CID 46893281
3-[(1S,5R)-8-ethyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide
CID 68859719
(3R,5R)-8-methyl-3-(4-methylphenyl)-2-phenyl-8-azabicyclo[3.2.1]octane
CID 46878020
Piperidine, 1-(3,3-diphenylpropyl)-, hydrochloride (1:1)
CID 197784
Tropane, 3-(10,11-dihydro-5H-dibenzo(a,d)cyclohepten-5-ylidene)-
CID 119725
Piroheptine
CID 4854

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,5S)-8-methyl-3-(4-methylphenyl)-2-(2-phenylethynyl)-8-azabicyclo[3.2.1]octane;hydrochloride?
The IUPAC name of (1R,2R,3S,5S)-8-methyl-3-(4-methylphenyl)-2-(2-phenylethynyl)-8-azabicyclo[3.2.1]octane;hydrochloride (CID 44576865) is (1R,2R,3S,5S)-8-methyl-3-(4-methylphenyl)-2-(2-phenylethynyl)-8-azabicyclo[3.2.1]octane;hydrochloride.
What is the SMILES notation for (1R,2R,3S,5S)-8-methyl-3-(4-methylphenyl)-2-(2-phenylethynyl)-8-azabicyclo[3.2.1]octane;hydrochloride?
The canonical SMILES for (1R,2R,3S,5S)-8-methyl-3-(4-methylphenyl)-2-(2-phenylethynyl)-8-azabicyclo[3.2.1]octane;hydrochloride is Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C#Cc2ccccc2)N3C)cc1.Cl.
What is the InChIKey of (1R,2R,3S,5S)-8-methyl-3-(4-methylphenyl)-2-(2-phenylethynyl)-8-azabicyclo[3.2.1]octane;hydrochloride?
The InChIKey is MNZCWNRZRKZOCQ-PQEADEMYSA-N. The full InChI is InChI=1S/C23H25N.ClH/c1-17-8-11-19(12-9-17)22-16-20-13-15-23(24(20)2)21(22)14-10-18-6-4-3-5-7-18;/h3-9,11-12,20-23H,13,15-16H2,1-2H3;1H/t20-,21-,22+,23+;/m0./s1.
What are the key properties of (1R,2R,3S,5S)-8-methyl-3-(4-methylphenyl)-2-(2-phenylethynyl)-8-azabicyclo[3.2.1]octane;hydrochloride?
(1R,2R,3S,5S)-8-methyl-3-(4-methylphenyl)-2-(2-phenylethynyl)-8-azabicyclo[3.2.1]octane;hydrochloride has a molecular weight of 351.92 g/mol, XLogP of 5.03, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,5S)-8-methyl-3-(4-methylphenyl)-2-(2-phenylethynyl)-8-azabicyclo[3.2.1]octane;hydrochloride is sourced from PubChem (CID 44576865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).