5-[3-ethyl-4-[5-(2-trimethylsilylethoxymethyl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]oxypyrazine-2-carbonitrile

C25H32N8O2Si — CID 58557416

IUPAC5-[3-ethyl-4-[5-(2-trimethylsilylethoxymethyl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]oxypyrazine-2-carbonitrile
SMILESCCC1CC(Oc2cnc(C#N)cn2)CC1c1nnc2cnc3c(ccn3COCC[Si](C)(C)C)n12
InChIInChI=1S/C25H32N8O2Si/c1-5-17-10-19(35-23-15-27-18(12-26)13-28-23)11-20(17)24-31-30-22-14-29-25-21(33(22)24)6-7-32(25)16-34-8-9-36(2,3)4/h6-7,13-15,17,19-20H,5,8-11,16H2,1-4H3
InChIKeyBQROZMYARCAZCB-UHFFFAOYSA-N
MW504.67 g/mol
LogP4.40
Rot. Bonds9

About 5-[3-ethyl-4-[5-(2-trimethylsilylethoxymethyl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]oxypyrazine-2-carbonitrile

5-[3-ethyl-4-[5-(2-trimethylsilylethoxymethyl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]oxypyrazine-2-carbonitrile (PubChem CID 58557416) has the molecular formula C25H32N8O2Si and a molecular weight of 504.67 g/mol. Its IUPAC name is 5-[3-ethyl-4-[5-(2-trimethylsilylethoxymethyl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]oxypyrazine-2-carbonitrile.

Molecular Properties

Compound Name5-[3-ethyl-4-[5-(2-trimethylsilylethoxymethyl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]oxypyrazine-2-carbonitrile
PubChem CID58557416
Molecular FormulaC25H32N8O2Si
Molecular Weight504.67 g/mol
Exact Mass504.24
IUPAC Name5-[3-ethyl-4-[5-(2-trimethylsilylethoxymethyl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]oxypyrazine-2-carbonitrile
SMILESCCC1CC(Oc2cnc(C#N)cn2)CC1c1nnc2cnc3c(ccn3COCC[Si](C)(C)C)n12
InChIInChI=1S/C25H32N8O2Si/c1-5-17-10-19(35-23-15-27-18(12-26)13-28-23)11-20(17)24-31-30-22-14-29-25-21(33(22)24)6-7-32(25)16-34-8-9-36(2,3)4/h6-7,13-15,17,19-20H,5,8-11,16H2,1-4H3
InChIKeyBQROZMYARCAZCB-UHFFFAOYSA-N
XLogP4.40
TPSA116.04 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.67
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 5-[3-ethyl-4-[5-(2-trimethylsilylethoxymethyl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]oxypyrazine-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-ethyl-4-[5-(2-trimethylsilylethoxymethyl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]oxypyrazine-2-carbonitrile?
The IUPAC name of 5-[3-ethyl-4-[5-(2-trimethylsilylethoxymethyl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]oxypyrazine-2-carbonitrile (CID 58557416) is 5-[3-ethyl-4-[5-(2-trimethylsilylethoxymethyl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]oxypyrazine-2-carbonitrile.
What is the SMILES notation for 5-[3-ethyl-4-[5-(2-trimethylsilylethoxymethyl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]oxypyrazine-2-carbonitrile?
The canonical SMILES for 5-[3-ethyl-4-[5-(2-trimethylsilylethoxymethyl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]oxypyrazine-2-carbonitrile is CCC1CC(Oc2cnc(C#N)cn2)CC1c1nnc2cnc3c(ccn3COCC[Si](C)(C)C)n12.
What is the InChIKey of 5-[3-ethyl-4-[5-(2-trimethylsilylethoxymethyl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]oxypyrazine-2-carbonitrile?
The InChIKey is BQROZMYARCAZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N8O2Si/c1-5-17-10-19(35-23-15-27-18(12-26)13-28-23)11-20(17)24-31-30-22-14-29-25-21(33(22)24)6-7-32(25)16-34-8-9-36(2,3)4/h6-7,13-15,17,19-20H,5,8-11,16H2,1-4H3.
What are the key properties of 5-[3-ethyl-4-[5-(2-trimethylsilylethoxymethyl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]oxypyrazine-2-carbonitrile?
5-[3-ethyl-4-[5-(2-trimethylsilylethoxymethyl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]oxypyrazine-2-carbonitrile has a molecular weight of 504.67 g/mol, XLogP of 4.40, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-ethyl-4-[5-(2-trimethylsilylethoxymethyl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]oxypyrazine-2-carbonitrile is sourced from PubChem (CID 58557416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).