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

C12H17N5 — CID 13338395

IUPAC3-ethyl-5,8,11-trimethyl-3,4,7,9,12-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7-tetraene
SMILESCCn1nc(C)c2c1C1=NC(C)CN1C(C)=N2
InChIInChI=1S/C12H17N5/c1-5-17-11-10(8(3)15-17)14-9(4)16-6-7(2)13-12(11)16/h7H,5-6H2,1-4H3
InChIKeyJUSHBJUUSOUAOJ-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.73
Rot. Bonds1

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

3-ethyl-5,8,11-trimethyl-3,4,7,9,12-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7-tetraene (PubChem CID 13338395) has the molecular formula C12H17N5 and a molecular weight of 231.30 g/mol. Its IUPAC name is 3-ethyl-5,8,11-trimethyl-3,4,7,9,12-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7-tetraene.

Molecular Properties

Compound Name3-ethyl-5,8,11-trimethyl-3,4,7,9,12-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7-tetraene
PubChem CID13338395
Molecular FormulaC12H17N5
Molecular Weight231.30 g/mol
Exact Mass231.15
IUPAC Name3-ethyl-5,8,11-trimethyl-3,4,7,9,12-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7-tetraene
SMILESCCn1nc(C)c2c1C1=NC(C)CN1C(C)=N2
InChIInChI=1S/C12H17N5/c1-5-17-11-10(8(3)15-17)14-9(4)16-6-7(2)13-12(11)16/h7H,5-6H2,1-4H3
InChIKeyJUSHBJUUSOUAOJ-UHFFFAOYSA-N
XLogP1.73
TPSA45.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.73
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
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

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5,8,11-trimethyl-3,4,7,9,12-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7-tetraene?
The IUPAC name of 3-ethyl-5,8,11-trimethyl-3,4,7,9,12-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7-tetraene (CID 13338395) is 3-ethyl-5,8,11-trimethyl-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-ethyl-5,8,11-trimethyl-3,4,7,9,12-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7-tetraene?
The canonical SMILES for 3-ethyl-5,8,11-trimethyl-3,4,7,9,12-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7-tetraene is CCn1nc(C)c2c1C1=NC(C)CN1C(C)=N2.
What is the InChIKey of 3-ethyl-5,8,11-trimethyl-3,4,7,9,12-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7-tetraene?
The InChIKey is JUSHBJUUSOUAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5/c1-5-17-11-10(8(3)15-17)14-9(4)16-6-7(2)13-12(11)16/h7H,5-6H2,1-4H3.
What are the key properties of 3-ethyl-5,8,11-trimethyl-3,4,7,9,12-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7-tetraene?
3-ethyl-5,8,11-trimethyl-3,4,7,9,12-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7-tetraene has a molecular weight of 231.30 g/mol, XLogP of 1.73, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5,8,11-trimethyl-3,4,7,9,12-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7-tetraene is sourced from PubChem (CID 13338395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).