(1R,2S,6S)-3-methyl-2-[(4-methylphenyl)methyl]-11-oxa-3-azatricyclo[4.4.1.01,6]undecane;(1S,2S,6R)-3-methyl-2-[(4-methylphenyl)methyl]-11-oxa-3-azatricyclo[4.4.1.01,6]undecane

C36H50N2O2 — CID 160578853

IUPAC(1R,2S,6S)-3-methyl-2-[(4-methylphenyl)methyl]-11-oxa-3-azatricyclo[4.4.1.01,6]undecane;(1S,2S,6R)-3-methyl-2-[(4-methylphenyl)methyl]-11-oxa-3-azatricyclo[4.4.1.01,6]undecane
SMILESCc1ccc(C[C@@H]2N(C)CC[C@@]34CCCC[C@@]23O4)cc1.Cc1ccc(C[C@@H]2N(C)CC[C@]34CCCC[C@]23O4)cc1
InChIInChI=1S/2C18H25NO/c2*1-14-5-7-15(8-6-14)13-16-18-10-4-3-9-17(18,20-18)11-12-19(16)2/h2*5-8,16H,3-4,9-13H2,1-2H3/t16-,17+,18-;16-,17-,18+/m00/s1
InChIKeyRBMWAAZWVKUPQT-COONCLJWSA-N
MW542.81 g/mol
LogP6.65
Rot. Bonds4

About (1R,2S,6S)-3-methyl-2-[(4-methylphenyl)methyl]-11-oxa-3-azatricyclo[4.4.1.01,6]undecane;(1S,2S,6R)-3-methyl-2-[(4-methylphenyl)methyl]-11-oxa-3-azatricyclo[4.4.1.01,6]undecane

(1R,2S,6S)-3-methyl-2-[(4-methylphenyl)methyl]-11-oxa-3-azatricyclo[4.4.1.01,6]undecane;(1S,2S,6R)-3-methyl-2-[(4-methylphenyl)methyl]-11-oxa-3-azatricyclo[4.4.1.01,6]undecane (PubChem CID 160578853) has the molecular formula C36H50N2O2 and a molecular weight of 542.81 g/mol. Its IUPAC name is (1R,2S,6S)-3-methyl-2-[(4-methylphenyl)methyl]-11-oxa-3-azatricyclo[4.4.1.01,6]undecane;(1S,2S,6R)-3-methyl-2-[(4-methylphenyl)methyl]-11-oxa-3-azatricyclo[4.4.1.01,6]undecane.

Molecular Properties

Compound Name(1R,2S,6S)-3-methyl-2-[(4-methylphenyl)methyl]-11-oxa-3-azatricyclo[4.4.1.01,6]undecane;(1S,2S,6R)-3-methyl-2-[(4-methylphenyl)methyl]-11-oxa-3-azatricyclo[4.4.1.01,6]undecane
PubChem CID160578853
Molecular FormulaC36H50N2O2
Molecular Weight542.81 g/mol
Exact Mass542.39
IUPAC Name(1R,2S,6S)-3-methyl-2-[(4-methylphenyl)methyl]-11-oxa-3-azatricyclo[4.4.1.01,6]undecane;(1S,2S,6R)-3-methyl-2-[(4-methylphenyl)methyl]-11-oxa-3-azatricyclo[4.4.1.01,6]undecane
SMILESCc1ccc(C[C@@H]2N(C)CC[C@@]34CCCC[C@@]23O4)cc1.Cc1ccc(C[C@@H]2N(C)CC[C@]34CCCC[C@]23O4)cc1
InChIInChI=1S/2C18H25NO/c2*1-14-5-7-15(8-6-14)13-16-18-10-4-3-9-17(18,20-18)11-12-19(16)2/h2*5-8,16H,3-4,9-13H2,1-2H3/t16-,17+,18-;16-,17-,18+/m00/s1
InChIKeyRBMWAAZWVKUPQT-COONCLJWSA-N
XLogP6.65
TPSA31.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.81
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,2S,6S)-3-methyl-2-[(4-methylphenyl)methyl]-11-oxa-3-azatricyclo[4.4.1.01,6]undecane;(1S,2S,6R)-3-methyl-2-[(4-methylphenyl)methyl]-11-oxa-3-azatricyclo[4.4.1.01,6]undecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S)-3-methyl-2-[(4-methylphenyl)methyl]-11-oxa-3-azatricyclo[4.4.1.01,6]undecane;(1S,2S,6R)-3-methyl-2-[(4-methylphenyl)methyl]-11-oxa-3-azatricyclo[4.4.1.01,6]undecane?
The IUPAC name of (1R,2S,6S)-3-methyl-2-[(4-methylphenyl)methyl]-11-oxa-3-azatricyclo[4.4.1.01,6]undecane;(1S,2S,6R)-3-methyl-2-[(4-methylphenyl)methyl]-11-oxa-3-azatricyclo[4.4.1.01,6]undecane (CID 160578853) is (1R,2S,6S)-3-methyl-2-[(4-methylphenyl)methyl]-11-oxa-3-azatricyclo[4.4.1.01,6]undecane;(1S,2S,6R)-3-methyl-2-[(4-methylphenyl)methyl]-11-oxa-3-azatricyclo[4.4.1.01,6]undecane.
What is the SMILES notation for (1R,2S,6S)-3-methyl-2-[(4-methylphenyl)methyl]-11-oxa-3-azatricyclo[4.4.1.01,6]undecane;(1S,2S,6R)-3-methyl-2-[(4-methylphenyl)methyl]-11-oxa-3-azatricyclo[4.4.1.01,6]undecane?
The canonical SMILES for (1R,2S,6S)-3-methyl-2-[(4-methylphenyl)methyl]-11-oxa-3-azatricyclo[4.4.1.01,6]undecane;(1S,2S,6R)-3-methyl-2-[(4-methylphenyl)methyl]-11-oxa-3-azatricyclo[4.4.1.01,6]undecane is Cc1ccc(C[C@@H]2N(C)CC[C@@]34CCCC[C@@]23O4)cc1.Cc1ccc(C[C@@H]2N(C)CC[C@]34CCCC[C@]23O4)cc1.
What is the InChIKey of (1R,2S,6S)-3-methyl-2-[(4-methylphenyl)methyl]-11-oxa-3-azatricyclo[4.4.1.01,6]undecane;(1S,2S,6R)-3-methyl-2-[(4-methylphenyl)methyl]-11-oxa-3-azatricyclo[4.4.1.01,6]undecane?
The InChIKey is RBMWAAZWVKUPQT-COONCLJWSA-N. The full InChI is InChI=1S/2C18H25NO/c2*1-14-5-7-15(8-6-14)13-16-18-10-4-3-9-17(18,20-18)11-12-19(16)2/h2*5-8,16H,3-4,9-13H2,1-2H3/t16-,17+,18-;16-,17-,18+/m00/s1.
What are the key properties of (1R,2S,6S)-3-methyl-2-[(4-methylphenyl)methyl]-11-oxa-3-azatricyclo[4.4.1.01,6]undecane;(1S,2S,6R)-3-methyl-2-[(4-methylphenyl)methyl]-11-oxa-3-azatricyclo[4.4.1.01,6]undecane?
(1R,2S,6S)-3-methyl-2-[(4-methylphenyl)methyl]-11-oxa-3-azatricyclo[4.4.1.01,6]undecane;(1S,2S,6R)-3-methyl-2-[(4-methylphenyl)methyl]-11-oxa-3-azatricyclo[4.4.1.01,6]undecane has a molecular weight of 542.81 g/mol, XLogP of 6.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S)-3-methyl-2-[(4-methylphenyl)methyl]-11-oxa-3-azatricyclo[4.4.1.01,6]undecane;(1S,2S,6R)-3-methyl-2-[(4-methylphenyl)methyl]-11-oxa-3-azatricyclo[4.4.1.01,6]undecane is sourced from PubChem (CID 160578853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).