3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene

C23H27N3O2 — CID 110533930

IUPAC3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene
SMILESCOc1cc(C2NN=C3C4CCN(CC4)C32)ccc1OCc1ccc(C)cc1
InChIInChI=1S/C23H27N3O2/c1-15-3-5-16(6-4-15)14-28-19-8-7-18(13-20(19)27-2)22-23-21(24-25-22)17-9-11-26(23)12-10-17/h3-8,13,17,22-23,25H,9-12,14H2,1-2H3
InChIKeyJWIOSIFCLAHQFY-UHFFFAOYSA-N
MW377.49 g/mol
LogP3.68
Rot. Bonds5

About 3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene

3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene (PubChem CID 110533930) has the molecular formula C23H27N3O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is 3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene.

Molecular Properties

Compound Name3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene
PubChem CID110533930
Molecular FormulaC23H27N3O2
Molecular Weight377.49 g/mol
Exact Mass377.21
IUPAC Name3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene
SMILESCOc1cc(C2NN=C3C4CCN(CC4)C32)ccc1OCc1ccc(C)cc1
InChIInChI=1S/C23H27N3O2/c1-15-3-5-16(6-4-15)14-28-19-8-7-18(13-20(19)27-2)22-23-21(24-25-22)17-9-11-26(23)12-10-17/h3-8,13,17,22-23,25H,9-12,14H2,1-2H3
InChIKeyJWIOSIFCLAHQFY-UHFFFAOYSA-N
XLogP3.68
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-[(4-methylphenyl)methoxy]phenyl]-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene
CID 110536003
3-(3-ethoxy-4-methoxy-5-nitrophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene
CID 110536097
5-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-methyl-5,6-dihydropyrazolo[1,5-c]quinazoline
CID 3589959
(7R)-7-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137045202
[3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]-(5-methyl-2-pyridinyl)methanone
CID 59633916
(2S)-N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]butan-2-amine
CID 40726611
1-[3-(3,4-dimethoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one
CID 23604351
1-(4-fluorophenyl)-N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]methanamine
CID 4719742
2-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-4,5-dihydro-1H-imidazole
CID 110538768
N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-2-amine
CID 17156148
1-(4,6-dimethylpyrimidin-2-yl)-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135584729
2-methoxy-4-[2-(4-methoxyphenyl)ethyl]-1-[(4-methylphenyl)methoxy]benzene
CID 157158831

Frequently Asked Questions

What is the IUPAC name of 3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene?
The IUPAC name of 3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene (CID 110533930) is 3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene.
What is the SMILES notation for 3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene?
The canonical SMILES for 3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene is COc1cc(C2NN=C3C4CCN(CC4)C32)ccc1OCc1ccc(C)cc1.
What is the InChIKey of 3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene?
The InChIKey is JWIOSIFCLAHQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2/c1-15-3-5-16(6-4-15)14-28-19-8-7-18(13-20(19)27-2)22-23-21(24-25-22)17-9-11-26(23)12-10-17/h3-8,13,17,22-23,25H,9-12,14H2,1-2H3.
What are the key properties of 3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene?
3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene has a molecular weight of 377.49 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene is sourced from PubChem (CID 110533930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).