(1S)-10,10-dimethyl-6-(2-phenylmethoxyethyl)-4-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene

C21H25NO — CID 146164940

IUPAC(1S)-10,10-dimethyl-6-(2-phenylmethoxyethyl)-4-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene
SMILESCC1(C)C2Cc3c(CCOCc4ccccc4)cncc3[C@H]1C2
InChIInChI=1S/C21H25NO/c1-21(2)17-10-18-16(12-22-13-19(18)20(21)11-17)8-9-23-14-15-6-4-3-5-7-15/h3-7,12-13,17,20H,8-11,14H2,1-2H3/t17?,20-/m1/s1
InChIKeyBKCYXJPKZOXIBM-UUSAFJCLSA-N
MW307.44 g/mol
LogP4.53
Rot. Bonds5

About (1S)-10,10-dimethyl-6-(2-phenylmethoxyethyl)-4-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene

(1S)-10,10-dimethyl-6-(2-phenylmethoxyethyl)-4-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene (PubChem CID 146164940) has the molecular formula C21H25NO and a molecular weight of 307.44 g/mol. Its IUPAC name is (1S)-10,10-dimethyl-6-(2-phenylmethoxyethyl)-4-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene.

Molecular Properties

Compound Name(1S)-10,10-dimethyl-6-(2-phenylmethoxyethyl)-4-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene
PubChem CID146164940
Molecular FormulaC21H25NO
Molecular Weight307.44 g/mol
Exact Mass307.19
IUPAC Name(1S)-10,10-dimethyl-6-(2-phenylmethoxyethyl)-4-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene
SMILESCC1(C)C2Cc3c(CCOCc4ccccc4)cncc3[C@H]1C2
InChIInChI=1S/C21H25NO/c1-21(2)17-10-18-16(12-22-13-19(18)20(21)11-17)8-9-23-14-15-6-4-3-5-7-15/h3-7,12-13,17,20H,8-11,14H2,1-2H3/t17?,20-/m1/s1
InChIKeyBKCYXJPKZOXIBM-UUSAFJCLSA-N
XLogP4.53
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-10,10-dimethyl-6-(2-phenylmethoxyethyl)-4-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene?
The IUPAC name of (1S)-10,10-dimethyl-6-(2-phenylmethoxyethyl)-4-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene (CID 146164940) is (1S)-10,10-dimethyl-6-(2-phenylmethoxyethyl)-4-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene.
What is the SMILES notation for (1S)-10,10-dimethyl-6-(2-phenylmethoxyethyl)-4-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene?
The canonical SMILES for (1S)-10,10-dimethyl-6-(2-phenylmethoxyethyl)-4-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene is CC1(C)C2Cc3c(CCOCc4ccccc4)cncc3[C@H]1C2.
What is the InChIKey of (1S)-10,10-dimethyl-6-(2-phenylmethoxyethyl)-4-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene?
The InChIKey is BKCYXJPKZOXIBM-UUSAFJCLSA-N. The full InChI is InChI=1S/C21H25NO/c1-21(2)17-10-18-16(12-22-13-19(18)20(21)11-17)8-9-23-14-15-6-4-3-5-7-15/h3-7,12-13,17,20H,8-11,14H2,1-2H3/t17?,20-/m1/s1.
What are the key properties of (1S)-10,10-dimethyl-6-(2-phenylmethoxyethyl)-4-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene?
(1S)-10,10-dimethyl-6-(2-phenylmethoxyethyl)-4-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene has a molecular weight of 307.44 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-10,10-dimethyl-6-(2-phenylmethoxyethyl)-4-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene is sourced from PubChem (CID 146164940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).