(1S)-2-methyl-1-[(4-methylphenyl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinoline;(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

C54H75N3O2 — CID 158243044

About (1S)-2-methyl-1-[(4-methylphenyl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinoline;(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

(1S)-2-methyl-1-[(4-methylphenyl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinoline;(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 158243044) has the molecular formula C54H75N3O2 and a molecular weight of 798.21 g/mol. Its IUPAC name is (1S)-2-methyl-1-[(4-methylphenyl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinoline;(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: (1S)-2-methyl-1-[(4-methylphenyl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinoline;(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: 158243044
• Molecular Formula: C54H75N3O2
• Molecular Weight: 798.21 g/mol
• Exact Mass: 797.59
• IUPAC Name: (1S)-2-methyl-1-[(4-methylphenyl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinoline;(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
• SMILES: Cc1ccc(C[C@@H]2N(C)CC[C@@]34CCCC[C@@]23O4)cc1.Cc1ccc(C[C@@H]2N(C)CC[C@]34CCCC[C@]23O4)cc1.Cc1ccc(C[C@H]2C3=C(CCCC3)CCN2C)cc1
• InChI: InChI=1S/2C18H25NO.C18H25N/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;1-14-7-9-15(10-8-14)13-18-17-6-4-3-5-16(17)11-12-19(18)2/h2*5-8,16H,3-4,9-13H2,1-2H3;7-10,18H,3-6,11-13H2,1-2H3/t16-,17+,18-;16-,17-,18+;18-/m000/s1
• InChIKey: GFUAQLNFUQDMGF-HSBVBIEASA-N
• XLogP: 10.76
• TPSA: 34.78 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.21
LogP ≤ 5	10.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S)-2-methyl-1-[(4-methylphenyl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinoline;(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 (1S)-2-methyl-1-[(4-methylphenyl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinoline;(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 158243044) is (1S)-2-methyl-1-[(4-methylphenyl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinoline;(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 (1S)-2-methyl-1-[(4-methylphenyl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinoline;(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 (1S)-2-methyl-1-[(4-methylphenyl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinoline;(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.Cc1ccc(C[C@H]2C3=C(CCCC3)CCN2C)cc1.

What is the InChIKey of (1S)-2-methyl-1-[(4-methylphenyl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinoline;(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 GFUAQLNFUQDMGF-HSBVBIEASA-N. The full InChI is InChI=1S/2C18H25NO.C18H25N/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;1-14-7-9-15(10-8-14)13-18-17-6-4-3-5-16(17)11-12-19(18)2/h2*5-8,16H,3-4,9-13H2,1-2H3;7-10,18H,3-6,11-13H2,1-2H3/t16-,17+,18-;16-,17-,18+;18-/m000/s1.

What are the key properties of (1S)-2-methyl-1-[(4-methylphenyl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinoline;(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?

(1S)-2-methyl-1-[(4-methylphenyl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinoline;(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 798.21 g/mol, XLogP of 10.76, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-2-methyl-1-[(4-methylphenyl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinoline;(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 158243044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).