3-(3-methoxy-4-phenylmethoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene

C22H23N3O2 — CID 110535039

IUPAC3-(3-methoxy-4-phenylmethoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene
SMILESCOc1cc(-c2n[nH]c3c2N2CCC3CC2)ccc1OCc1ccccc1
InChIInChI=1S/C22H23N3O2/c1-26-19-13-17(7-8-18(19)27-14-15-5-3-2-4-6-15)21-22-20(23-24-21)16-9-11-25(22)12-10-16/h2-8,13,16H,9-12,14H2,1H3,(H,23,24)
InChIKeyAJAVOUOCJARYQB-UHFFFAOYSA-N
MW361.45 g/mol
LogP4.36
Rot. Bonds5

About 3-(3-methoxy-4-phenylmethoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene

3-(3-methoxy-4-phenylmethoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene (PubChem CID 110535039) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is 3-(3-methoxy-4-phenylmethoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene.

Molecular Properties

Compound Name3-(3-methoxy-4-phenylmethoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene
PubChem CID110535039
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC Name3-(3-methoxy-4-phenylmethoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene
SMILESCOc1cc(-c2n[nH]c3c2N2CCC3CC2)ccc1OCc1ccccc1
InChIInChI=1S/C22H23N3O2/c1-26-19-13-17(7-8-18(19)27-14-15-5-3-2-4-6-15)21-22-20(23-24-21)16-9-11-25(22)12-10-16/h2-8,13,16H,9-12,14H2,1H3,(H,23,24)
InChIKeyAJAVOUOCJARYQB-UHFFFAOYSA-N
XLogP4.36
TPSA50.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-methoxy-2-phenylmethoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene
CID 110535040
2-methoxy-4-(1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-dien-3-yl)phenol
CID 136822352
5-(3-methoxy-4-phenylmethoxyphenyl)-2H-tetrazole
CID 863210
3-(3-methoxy-4-phenylmethoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 4559405
2-(3-methoxy-4-phenylmethoxyphenyl)-4-[4-[2-(3-methoxy-4-phenylmethoxyphenyl)-5-phenyl-1H-imidazol-4-yl]phenyl]-5-phenyl-1H-imidazole
CID 135473929
2-(3-methoxy-4-phenylmethoxyphenyl)-5,6-dimethyl-1H-benzimidazole
CID 110535216
5-cyclopentyl-4-(3-methoxy-4-phenylmethoxyphenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857178
5-cyclohexyl-4-(3-methoxy-4-phenylmethoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856113
3-(3-methoxy-4-phenylmethoxyphenyl)-1,2-oxazol-5-amine
CID 3696985
5-(4-methoxy-3-phenylmethoxyphenyl)-2H-triazole-4-carboxamide
CID 169402081
2-(3-methoxy-4-phenylmethoxyphenyl)-5,6,7,8-tetrahydro-1,6-naphthyridine
CID 126618872
3-(4-chlorophenyl)-5-cyclohexyl-4-(3-methoxy-4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858257

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxy-4-phenylmethoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene?
The IUPAC name of 3-(3-methoxy-4-phenylmethoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene (CID 110535039) is 3-(3-methoxy-4-phenylmethoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene.
What is the SMILES notation for 3-(3-methoxy-4-phenylmethoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene?
The canonical SMILES for 3-(3-methoxy-4-phenylmethoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene is COc1cc(-c2n[nH]c3c2N2CCC3CC2)ccc1OCc1ccccc1.
What is the InChIKey of 3-(3-methoxy-4-phenylmethoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene?
The InChIKey is AJAVOUOCJARYQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2/c1-26-19-13-17(7-8-18(19)27-14-15-5-3-2-4-6-15)21-22-20(23-24-21)16-9-11-25(22)12-10-16/h2-8,13,16H,9-12,14H2,1H3,(H,23,24).
What are the key properties of 3-(3-methoxy-4-phenylmethoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene?
3-(3-methoxy-4-phenylmethoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene has a molecular weight of 361.45 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxy-4-phenylmethoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene is sourced from PubChem (CID 110535039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).