11-(3,4-dimethoxyphenyl)-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene

C21H20N4O2 — CID 653522

IUPAC11-(3,4-dimethoxyphenyl)-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
SMILESCOc1ccc(C2C3=C(Nc4ncnn42)c2ccccc2CC3)cc1OC
InChIInChI=1S/C21H20N4O2/c1-26-17-10-8-14(11-18(17)27-2)20-16-9-7-13-5-3-4-6-15(13)19(16)24-21-22-12-23-25(20)21/h3-6,8,10-12,20H,7,9H2,1-2H3,(H,22,23,24)
InChIKeyXSLPWONOXQYFGE-UHFFFAOYSA-N
MW360.42 g/mol
LogP3.67
Rot. Bonds3

About 11-(3,4-dimethoxyphenyl)-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene

11-(3,4-dimethoxyphenyl)-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene (PubChem CID 653522) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is 11-(3,4-dimethoxyphenyl)-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene.

Molecular Properties

Compound Name11-(3,4-dimethoxyphenyl)-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
PubChem CID653522
Molecular FormulaC21H20N4O2
Molecular Weight360.42 g/mol
Exact Mass360.16
IUPAC Name11-(3,4-dimethoxyphenyl)-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
SMILESCOc1ccc(C2C3=C(Nc4ncnn42)c2ccccc2CC3)cc1OC
InChIInChI=1S/C21H20N4O2/c1-26-17-10-8-14(11-18(17)27-2)20-16-9-7-13-5-3-4-6-15(13)19(16)24-21-22-12-23-25(20)21/h3-6,8,10-12,20H,7,9H2,1-2H3,(H,22,23,24)
InChIKeyXSLPWONOXQYFGE-UHFFFAOYSA-N
XLogP3.67
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 11-(3,4-dimethoxyphenyl)-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene 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

1-[Bis-(3-hydroxy-4-methoxyphenyl)methyl]-1H-[1,2,4]triazole
CID 24901651
4-[(4-hydroxy-3-methoxyphenyl)(1H-1,2,4-triazol-1-yl)methyl]-2-methoxyphenol
CID 24901652
N-{3-methoxy-4-[(2-methylbenzyl)oxy]benzyl}-1H-1,2,4-triazol-3-amine
CID 834669
7-(4-Methoxyphenyl)-5-(4-methylphenyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine
CID 662095
7-(4-Ethoxyphenyl)-5-phenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine
CID 662176
7-(4-Methoxyphenyl)-5-phenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine
CID 2999581
5-(4-Methoxyphenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 3538133
7-(3,4,5-Trimethoxyphenyl)-5,6,7,12-tetrahydrobenz
CID 3236198
5-Phenyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine
CID 4119443
(2-methoxy-5-{[4-methoxy-3-(sulfamoyloxy)phenyl](1H-1,2,4-triazol-1-yl)methyl}phenyl) sulfamate
CID 11540334
5-(2-Chlorophenyl)-7-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidine
CID 645660
6-(4-methoxyphenyl)-9-(2-methylphenyl)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
CID 666384

Frequently Asked Questions

What is the IUPAC name of 11-(3,4-dimethoxyphenyl)-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?
The IUPAC name of 11-(3,4-dimethoxyphenyl)-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene (CID 653522) is 11-(3,4-dimethoxyphenyl)-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene.
What is the SMILES notation for 11-(3,4-dimethoxyphenyl)-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?
The canonical SMILES for 11-(3,4-dimethoxyphenyl)-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene is COc1ccc(C2C3=C(Nc4ncnn42)c2ccccc2CC3)cc1OC.
What is the InChIKey of 11-(3,4-dimethoxyphenyl)-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?
The InChIKey is XSLPWONOXQYFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2/c1-26-17-10-8-14(11-18(17)27-2)20-16-9-7-13-5-3-4-6-15(13)19(16)24-21-22-12-23-25(20)21/h3-6,8,10-12,20H,7,9H2,1-2H3,(H,22,23,24).
What are the key properties of 11-(3,4-dimethoxyphenyl)-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?
11-(3,4-dimethoxyphenyl)-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene has a molecular weight of 360.42 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3,4-dimethoxyphenyl)-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene is sourced from PubChem (CID 653522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).