3,8-diethyl-5,11-dimethyl-3,4,7,9,12-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7-tetraene

C13H19N5 — CID 13338396

IUPAC3,8-diethyl-5,11-dimethyl-3,4,7,9,12-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7-tetraene
SMILESCCC1=Nc2c(C)nn(CC)c2C2=NC(C)CN12
InChIInChI=1S/C13H19N5/c1-5-10-15-11-9(4)16-18(6-2)12(11)13-14-8(3)7-17(10)13/h8H,5-7H2,1-4H3
InChIKeyZTXGGKAKTFNRJE-UHFFFAOYSA-N
MW245.33 g/mol
LogP2.12
Rot. Bonds2

About 3,8-diethyl-5,11-dimethyl-3,4,7,9,12-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7-tetraene

3,8-diethyl-5,11-dimethyl-3,4,7,9,12-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7-tetraene (PubChem CID 13338396) has the molecular formula C13H19N5 and a molecular weight of 245.33 g/mol. Its IUPAC name is 3,8-diethyl-5,11-dimethyl-3,4,7,9,12-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7-tetraene.

Molecular Properties

Compound Name3,8-diethyl-5,11-dimethyl-3,4,7,9,12-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7-tetraene
PubChem CID13338396
Molecular FormulaC13H19N5
Molecular Weight245.33 g/mol
Exact Mass245.16
IUPAC Name3,8-diethyl-5,11-dimethyl-3,4,7,9,12-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7-tetraene
SMILESCCC1=Nc2c(C)nn(CC)c2C2=NC(C)CN12
InChIInChI=1S/C13H19N5/c1-5-10-15-11-9(4)16-18(6-2)12(11)13-14-8(3)7-17(10)13/h8H,5-7H2,1-4H3
InChIKeyZTXGGKAKTFNRJE-UHFFFAOYSA-N
XLogP2.12
TPSA45.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

CI 943
CID 146009
7,8-dihydro-1,3-dimethyl-1H-imdazo[1,2-c]pyrazolo[3,4-e]pyrimidine
CID 13338378
7,8-dihydro-1,3,8-trimethyl-1H-imidazo[1,2-c]pyrazolo[3,4-e]pyrimidine
CID 13338379
7,8-Dihydro-1,3,5,8-tetramethyl-1H-imidazo[1,2-c]pyrazolo[3,4-]pyrimidine
CID 13338380
3,5,8,10,11-Pentamethyl-3,4,7,9,12-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7-tetraene
CID 13338382
5-Ethyl-7,8-dihydro-1,3-dimethyl-1H-imidazo[1,2-c]pyrazolo[3,4-e]pyrimidine
CID 13338388
8-Ethyl-3,5,11-trimethyl-3,4,7,9,12-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7-tetraene
CID 13338389
8-Ethyl-3,5,10-trimethyl-3,4,7,9,12-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7-tetraene
CID 13338391
5-Cyclopropyl-7,8-dihydro-1,3,8-trimethyl-1H-imidazo[1,2-c]pyrazolo[3,4-e]pyrimidine
CID 13338392
7,8-dihydro-5-isopropyl-1,3,8-trimethyl-1H-imidazo[1,2-c]pyrazolo[3,4-e]pyrimidine
CID 13338393
1-Ethyl-7,8-dihydro-3,5-dimethyl-1H-imidazo[1,2-c]pyrazolo[3,4-e]pyrimidine
CID 13338394
7,8-Dihydro-1-ethyl-3,5,8-trimethyl-1H-imidazo[1,2-c]pyrazolo[3,4-e]pyrimidine
CID 13338395

Frequently Asked Questions

What is the IUPAC name of 3,8-diethyl-5,11-dimethyl-3,4,7,9,12-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7-tetraene?
The IUPAC name of 3,8-diethyl-5,11-dimethyl-3,4,7,9,12-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7-tetraene (CID 13338396) is 3,8-diethyl-5,11-dimethyl-3,4,7,9,12-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7-tetraene.
What is the SMILES notation for 3,8-diethyl-5,11-dimethyl-3,4,7,9,12-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7-tetraene?
The canonical SMILES for 3,8-diethyl-5,11-dimethyl-3,4,7,9,12-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7-tetraene is CCC1=Nc2c(C)nn(CC)c2C2=NC(C)CN12.
What is the InChIKey of 3,8-diethyl-5,11-dimethyl-3,4,7,9,12-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7-tetraene?
The InChIKey is ZTXGGKAKTFNRJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5/c1-5-10-15-11-9(4)16-18(6-2)12(11)13-14-8(3)7-17(10)13/h8H,5-7H2,1-4H3.
What are the key properties of 3,8-diethyl-5,11-dimethyl-3,4,7,9,12-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7-tetraene?
3,8-diethyl-5,11-dimethyl-3,4,7,9,12-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7-tetraene has a molecular weight of 245.33 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-diethyl-5,11-dimethyl-3,4,7,9,12-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7-tetraene is sourced from PubChem (CID 13338396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).