10-methyl-5-(3,4,5-triethoxyphenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

C19H22N6O3 — CID 4041000

IUPAC10-methyl-5-(3,4,5-triethoxyphenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCCOc1cc(-c2nnc3c4cnn(C)c4ncn23)cc(OCC)c1OCC
InChIInChI=1S/C19H22N6O3/c1-5-26-14-8-12(9-15(27-6-2)16(14)28-7-3)17-22-23-19-13-10-21-24(4)18(13)20-11-25(17)19/h8-11H,5-7H2,1-4H3
InChIKeyYOFMINUCFZKDAO-UHFFFAOYSA-N
MW382.42 g/mol
LogP2.87
Rot. Bonds7

About 10-methyl-5-(3,4,5-triethoxyphenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

10-methyl-5-(3,4,5-triethoxyphenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 4041000) has the molecular formula C19H22N6O3 and a molecular weight of 382.42 g/mol. Its IUPAC name is 10-methyl-5-(3,4,5-triethoxyphenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.

Molecular Properties

Compound Name10-methyl-5-(3,4,5-triethoxyphenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
PubChem CID4041000
Molecular FormulaC19H22N6O3
Molecular Weight382.42 g/mol
Exact Mass382.18
IUPAC Name10-methyl-5-(3,4,5-triethoxyphenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCCOc1cc(-c2nnc3c4cnn(C)c4ncn23)cc(OCC)c1OCC
InChIInChI=1S/C19H22N6O3/c1-5-26-14-8-12(9-15(27-6-2)16(14)28-7-3)17-22-23-19-13-10-21-24(4)18(13)20-11-25(17)19/h8-11H,5-7H2,1-4H3
InChIKeyYOFMINUCFZKDAO-UHFFFAOYSA-N
XLogP2.87
TPSA88.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 10-methyl-5-(3,4,5-triethoxyphenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene with MolForge

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Related Compounds

10-methyl-5-(3,4,5-trimethoxyphenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 942892
10-methyl-5-(4-methylphenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 753565
10-methyl-5-(naphthalen-2-yloxymethyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 945764
10-(3,4-dimethylphenyl)-5-phenyl-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 944579
10-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 2014545
5-(3,4-dichlorophenyl)-10-(3,4-dimethylphenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 3684772
ethyl 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate
CID 43423148
2-(4-ethoxy-3,5-dimethoxyphenyl)-1-methylimidazole
CID 110539968
4-[4-[(4-ethoxyphenoxy)methyl]phenyl]-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 4777006
4-[(3,4-dimethoxyphenyl)methyl]-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 23605256
10-(3-chlorophenyl)-5-(3,4-dichlorophenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 4212165
N-[2,5-diethoxy-4-[[2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]phenyl]benzamide
CID 24594346

Frequently Asked Questions

What is the IUPAC name of 10-methyl-5-(3,4,5-triethoxyphenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The IUPAC name of 10-methyl-5-(3,4,5-triethoxyphenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 4041000) is 10-methyl-5-(3,4,5-triethoxyphenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.
What is the SMILES notation for 10-methyl-5-(3,4,5-triethoxyphenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The canonical SMILES for 10-methyl-5-(3,4,5-triethoxyphenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is CCOc1cc(-c2nnc3c4cnn(C)c4ncn23)cc(OCC)c1OCC.
What is the InChIKey of 10-methyl-5-(3,4,5-triethoxyphenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The InChIKey is YOFMINUCFZKDAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O3/c1-5-26-14-8-12(9-15(27-6-2)16(14)28-7-3)17-22-23-19-13-10-21-24(4)18(13)20-11-25(17)19/h8-11H,5-7H2,1-4H3.
What are the key properties of 10-methyl-5-(3,4,5-triethoxyphenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
10-methyl-5-(3,4,5-triethoxyphenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene has a molecular weight of 382.42 g/mol, XLogP of 2.87, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methyl-5-(3,4,5-triethoxyphenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is sourced from PubChem (CID 4041000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).