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

C25H20N4O3 — CID 68640530

IUPAC4-[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
SMILESCOc1ccc(CN2Cc3c(-c4ccc(C#N)cc4)nc4cccc(n34)C2=O)c(OC)c1
InChIInChI=1S/C25H20N4O3/c1-31-19-11-10-18(22(12-19)32-2)14-28-15-21-24(17-8-6-16(13-26)7-9-17)27-23-5-3-4-20(25(28)30)29(21)23/h3-12H,14-15H2,1-2H3
InChIKeyKRBNJQIGTFSCKY-UHFFFAOYSA-N
MW424.46 g/mol
LogP4.05
Rot. Bonds5

About 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

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 (PubChem CID 68640530) has the molecular formula C25H20N4O3 and a molecular weight of 424.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID68640530
Molecular FormulaC25H20N4O3
Molecular Weight424.46 g/mol
Exact Mass424.15
IUPAC Name4-[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
SMILESCOc1ccc(CN2Cc3c(-c4ccc(C#N)cc4)nc4cccc(n34)C2=O)c(OC)c1
InChIInChI=1S/C25H20N4O3/c1-31-19-11-10-18(22(12-19)32-2)14-28-15-21-24(17-8-6-16(13-26)7-9-17)27-23-5-3-4-20(25(28)30)29(21)23/h3-12H,14-15H2,1-2H3
InChIKeyKRBNJQIGTFSCKY-UHFFFAOYSA-N
XLogP4.05
TPSA79.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-[(2,4-dimethoxyphenyl)methyl]-5,7-dihydropyrazino[2,3-e][1,4]diazepine-6,9-dione
CID 102119190
ethane;3-(4-methylphenyl)-6-phosphanyl-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-7-one
CID 123693279
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
5-[(2,4-dimethoxyphenyl)methyl]-8-methoxy-3-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one
CID 123232811
2-bromo-5-[(2,4-dimethoxyphenyl)methyl]-4,7-dihydropyrazolo[1,5-a]pyrazin-6-one
CID 178129815
[1-[(2,4-dimethoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide
CID 170340198
2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-(2-methoxyethoxy)anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one;methanol
CID 144913333
4-methoxy(13C)benzonitrile
CID 175991125
4-[(4-cyclobutyloxyphenyl)methyl]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 162459489
methyl 3-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]cyclobutane-1-carboxylate
CID 118347915
4-[[6-(3-methoxyphenyl)-2,5-dioxo-7H-imidazo[1,5-b][1,2,4]triazol-3-yl]methyl]benzonitrile
CID 52900785
2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-(trifluoromethylsulfonyl)anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 118348324

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(CN2Cc3c(-c4ccc(C#N)cc4)nc4cccc(n34)C2=O)c(OC)c1.
What is the InChIKey of 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?
The InChIKey is KRBNJQIGTFSCKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O3/c1-31-19-11-10-18(22(12-19)32-2)14-28-15-21-24(17-8-6-16(13-26)7-9-17)27-23-5-3-4-20(25(28)30)29(21)23/h3-12H,14-15H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 424.46 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 68640530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).