11-(3,4,5-trimethoxyphenyl)-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene

C22H22N4O3 — CID 3236198

IUPAC11-(3,4,5-trimethoxyphenyl)-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
SMILESCOc1cc(C2C3=C(Nc4ncnn42)c2ccccc2CC3)cc(OC)c1OC
InChIInChI=1S/C22H22N4O3/c1-27-17-10-14(11-18(28-2)21(17)29-3)20-16-9-8-13-6-4-5-7-15(13)19(16)25-22-23-12-24-26(20)22/h4-7,10-12,20H,8-9H2,1-3H3,(H,23,24,25)
InChIKeyQPIUOJGCQVLIFW-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.68
Rot. Bonds4

About 11-(3,4,5-trimethoxyphenyl)-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene

11-(3,4,5-trimethoxyphenyl)-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene (PubChem CID 3236198) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is 11-(3,4,5-trimethoxyphenyl)-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-(3,4,5-trimethoxyphenyl)-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
PubChem CID3236198
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Name11-(3,4,5-trimethoxyphenyl)-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
SMILESCOc1cc(C2C3=C(Nc4ncnn42)c2ccccc2CC3)cc(OC)c1OC
InChIInChI=1S/C22H22N4O3/c1-27-17-10-14(11-18(28-2)21(17)29-3)20-16-9-8-13-6-4-5-7-15(13)19(16)25-22-23-12-24-26(20)22/h4-7,10-12,20H,8-9H2,1-3H3,(H,23,24,25)
InChIKeyQPIUOJGCQVLIFW-UHFFFAOYSA-N
XLogP3.68
TPSA70.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 11-(3,4,5-trimethoxyphenyl)-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene with MolForge

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Related Compounds

5-(4-Methoxyphenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine
CID 3538133
5-Phenyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine
CID 4119443
5-(1,3-Benzodioxol-5-yl)-7-(4-methylphenyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine
CID 3239082
5-(3-Methoxyphenyl)-7-(2,3,4-trimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 3239819
5-[5-(3,4-Dimethoxyphenyl)(4,7,8-trihydro-1,2,4-triazolo[1,5-a]pyrimidin-7-yl)]-1,2,3-trimethoxybenzene
CID 3756154
5-(p-Tolyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 4159122
5-(3,4-Dimethylphenyl)-7-(2,3,4-trimethoxyphenyl)-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine
CID 4185066
5-(4-Chlorophenyl)-7-(3,4,5-trimethoxyphenyl)-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine
CID 5011318
5-(4-Ethylphenyl)-7-(3,4,5-trimethoxyphenyl)-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine
CID 5111385
N-{3-[7-(3,4,5-trimethoxyphenyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]phenyl}acetamide
CID 5164236
1-[5-Methyl-7-(2,3,4-trimethoxyphenyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 135572608
5-(2,4-Dimethoxyphenyl)-7-(3,4-dimethoxyphenyl)-1,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 662105

Frequently Asked Questions

What is the IUPAC name of 11-(3,4,5-trimethoxyphenyl)-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-(3,4,5-trimethoxyphenyl)-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene (CID 3236198) is 11-(3,4,5-trimethoxyphenyl)-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-(3,4,5-trimethoxyphenyl)-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-(3,4,5-trimethoxyphenyl)-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene is COc1cc(C2C3=C(Nc4ncnn42)c2ccccc2CC3)cc(OC)c1OC.
What is the InChIKey of 11-(3,4,5-trimethoxyphenyl)-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?
The InChIKey is QPIUOJGCQVLIFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-27-17-10-14(11-18(28-2)21(17)29-3)20-16-9-8-13-6-4-5-7-15(13)19(16)25-22-23-12-24-26(20)22/h4-7,10-12,20H,8-9H2,1-3H3,(H,23,24,25).
What are the key properties of 11-(3,4,5-trimethoxyphenyl)-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?
11-(3,4,5-trimethoxyphenyl)-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 390.44 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3,4,5-trimethoxyphenyl)-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 3236198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).