9-[(2,4-dimethoxyphenyl)methyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaene

C23H21N3O2 — CID 141305678

IUPAC9-[(2,4-dimethoxyphenyl)methyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaene
SMILESCOc1ccc(CN2Cc3ccccc3-c3nc4ccccn4c32)c(OC)c1
InChIInChI=1S/C23H21N3O2/c1-27-18-11-10-17(20(13-18)28-2)15-25-14-16-7-3-4-8-19(16)22-23(25)26-12-6-5-9-21(26)24-22/h3-13H,14-15H2,1-2H3
InChIKeyPGLFDUUDLWHSBX-UHFFFAOYSA-N
MW371.44 g/mol
LogP4.54
Rot. Bonds4

About 9-[(2,4-dimethoxyphenyl)methyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaene

9-[(2,4-dimethoxyphenyl)methyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaene (PubChem CID 141305678) has the molecular formula C23H21N3O2 and a molecular weight of 371.44 g/mol. Its IUPAC name is 9-[(2,4-dimethoxyphenyl)methyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaene.

Molecular Properties

Compound Name9-[(2,4-dimethoxyphenyl)methyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaene
PubChem CID141305678
Molecular FormulaC23H21N3O2
Molecular Weight371.44 g/mol
Exact Mass371.16
IUPAC Name9-[(2,4-dimethoxyphenyl)methyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaene
SMILESCOc1ccc(CN2Cc3ccccc3-c3nc4ccccn4c32)c(OC)c1
InChIInChI=1S/C23H21N3O2/c1-27-18-11-10-17(20(13-18)28-2)15-25-14-16-7-3-4-8-19(16)22-23(25)26-12-6-5-9-21(26)24-22/h3-13H,14-15H2,1-2H3
InChIKeyPGLFDUUDLWHSBX-UHFFFAOYSA-N
XLogP4.54
TPSA39.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 9-[(2,4-dimethoxyphenyl)methyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaene with MolForge

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Related Compounds

9-[(4-methoxyphenyl)methyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaene
CID 151020003
9-(furan-2-ylmethyl)-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaene
CID 151333617
2-[(2,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline
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1-[(2,4-dimethoxyphenyl)methyl]pyrrole
CID 63363175
3-(2,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 4730548
(1R)-N-[(2,4-dimethoxyphenyl)methyl]-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
CID 26697735
[2-(2-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]methanamine
CID 39199536
2-[(4-fluoro-2-methoxyphenyl)methyl]-3H-isoindol-1-one;bis(indole-1-carboxylic acid)
CID 174585800
1-[(2,4-dimethoxyphenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine
CID 1126160
2-[(2,4-dimethoxyphenyl)methyl]-5-methyl-1,3-dihydroisoindole
CID 70790411
2-[2-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-3-yl]acetonitrile
CID 39127548
4-[6-[(2,4-dimethoxyphenyl)methyl]-7-oxo-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-3-yl]benzonitrile
CID 68640530

Frequently Asked Questions

What is the IUPAC name of 9-[(2,4-dimethoxyphenyl)methyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaene?
The IUPAC name of 9-[(2,4-dimethoxyphenyl)methyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaene (CID 141305678) is 9-[(2,4-dimethoxyphenyl)methyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaene.
What is the SMILES notation for 9-[(2,4-dimethoxyphenyl)methyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaene?
The canonical SMILES for 9-[(2,4-dimethoxyphenyl)methyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaene is COc1ccc(CN2Cc3ccccc3-c3nc4ccccn4c32)c(OC)c1.
What is the InChIKey of 9-[(2,4-dimethoxyphenyl)methyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaene?
The InChIKey is PGLFDUUDLWHSBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2/c1-27-18-11-10-17(20(13-18)28-2)15-25-14-16-7-3-4-8-19(16)22-23(25)26-12-6-5-9-21(26)24-22/h3-13H,14-15H2,1-2H3.
What are the key properties of 9-[(2,4-dimethoxyphenyl)methyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaene?
9-[(2,4-dimethoxyphenyl)methyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaene has a molecular weight of 371.44 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2,4-dimethoxyphenyl)methyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaene is sourced from PubChem (CID 141305678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).