4,5-dimethoxy-9-(2-phenylethyl)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene

C21H25NO2 — CID 13171097

IUPAC4,5-dimethoxy-9-(2-phenylethyl)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene
SMILESCOc1cc2c(cc1OC)C1CCC2CN1CCc1ccccc1
InChIInChI=1S/C21H25NO2/c1-23-20-12-17-16-8-9-19(18(17)13-21(20)24-2)22(14-16)11-10-15-6-4-3-5-7-15/h3-7,12-13,16,19H,8-11,14H2,1-2H3
InChIKeyYSIJBISGLPKFJI-UHFFFAOYSA-N
MW323.44 g/mol
LogP4.18
Rot. Bonds5

About 4,5-dimethoxy-9-(2-phenylethyl)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene

4,5-dimethoxy-9-(2-phenylethyl)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene (PubChem CID 13171097) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is 4,5-dimethoxy-9-(2-phenylethyl)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene.

Molecular Properties

Compound Name4,5-dimethoxy-9-(2-phenylethyl)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene
PubChem CID13171097
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Name4,5-dimethoxy-9-(2-phenylethyl)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene
SMILESCOc1cc2c(cc1OC)C1CCC2CN1CCc1ccccc1
InChIInChI=1S/C21H25NO2/c1-23-20-12-17-16-8-9-19(18(17)13-21(20)24-2)22(14-16)11-10-15-6-4-3-5-7-15/h3-7,12-13,16,19H,8-11,14H2,1-2H3
InChIKeyYSIJBISGLPKFJI-UHFFFAOYSA-N
XLogP4.18
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4,5-dimethoxy-9-(2-phenylethyl)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene with MolForge

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Related Compounds

2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-phenylethyl)piperidine;hydrobromide
CID 54603548
(3S)-N-[(1R)-5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 125432176
trimethoxy-[1-(2-phenylethyl)-azacycloundec-2-yl]silane
CID 21024256
methyl 1-(2-phenylethyl)azetidine-2-carboxylate
CID 4196688
(6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(2-phenylethyl)piperidin-4-yl]methanone
CID 53494514
dimethoxy-methyl-[1-(2-phenylethyl)azepan-2-yl]silane
CID 21024225
[1-[2-(3,4-dimethoxyphenyl)ethyl]aziridin-2-yl]methanamine
CID 117010060
6-methoxy-1-(2-methylphenyl)-2-(2-phenylethyl)-3,4-dihydro-1H-isoquinolin-7-ol
CID 71281114
1-benzyl-3-(4,5-dichloro-2-methoxyphenyl)pyrrolidine
CID 156722768
1-[3-(3,4-dimethoxyphenyl)propyl]-4-(3-phenylpropyl)piperazine;dihydrochloride
CID 18933219
[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[1-(2-phenylethyl)piperidin-3-yl]methanone
CID 122134394
(1S)-2-benzyl-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline
CID 25389894

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-9-(2-phenylethyl)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene?
The IUPAC name of 4,5-dimethoxy-9-(2-phenylethyl)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene (CID 13171097) is 4,5-dimethoxy-9-(2-phenylethyl)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene.
What is the SMILES notation for 4,5-dimethoxy-9-(2-phenylethyl)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene?
The canonical SMILES for 4,5-dimethoxy-9-(2-phenylethyl)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene is COc1cc2c(cc1OC)C1CCC2CN1CCc1ccccc1.
What is the InChIKey of 4,5-dimethoxy-9-(2-phenylethyl)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene?
The InChIKey is YSIJBISGLPKFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2/c1-23-20-12-17-16-8-9-19(18(17)13-21(20)24-2)22(14-16)11-10-15-6-4-3-5-7-15/h3-7,12-13,16,19H,8-11,14H2,1-2H3.
What are the key properties of 4,5-dimethoxy-9-(2-phenylethyl)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene?
4,5-dimethoxy-9-(2-phenylethyl)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene has a molecular weight of 323.44 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-9-(2-phenylethyl)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene is sourced from PubChem (CID 13171097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).