4-ethyl-7-methyl-3-propan-2-yl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene

C13H19N5 — CID 12671191

IUPAC4-ethyl-7-methyl-3-propan-2-yl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene
SMILESCCC1Cc2c(C)nc3ncnn3c2N1C(C)C
InChIInChI=1S/C13H19N5/c1-5-10-6-11-9(4)16-13-14-7-15-18(13)12(11)17(10)8(2)3/h7-8,10H,5-6H2,1-4H3
InChIKeyLOIBXEKWAMXNBZ-UHFFFAOYSA-N
MW245.33 g/mol
LogP1.98
Rot. Bonds2

About 4-ethyl-7-methyl-3-propan-2-yl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene

4-ethyl-7-methyl-3-propan-2-yl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene (PubChem CID 12671191) has the molecular formula C13H19N5 and a molecular weight of 245.33 g/mol. Its IUPAC name is 4-ethyl-7-methyl-3-propan-2-yl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene.

Molecular Properties

Compound Name4-ethyl-7-methyl-3-propan-2-yl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene
PubChem CID12671191
Molecular FormulaC13H19N5
Molecular Weight245.33 g/mol
Exact Mass245.16
IUPAC Name4-ethyl-7-methyl-3-propan-2-yl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene
SMILESCCC1Cc2c(C)nc3ncnn3c2N1C(C)C
InChIInChI=1S/C13H19N5/c1-5-10-6-11-9(4)16-13-14-7-15-18(13)12(11)17(10)8(2)3/h7-8,10H,5-6H2,1-4H3
InChIKeyLOIBXEKWAMXNBZ-UHFFFAOYSA-N
XLogP1.98
TPSA46.32 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 ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-7-methyl-3-propan-2-yl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene?
The IUPAC name of 4-ethyl-7-methyl-3-propan-2-yl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene (CID 12671191) is 4-ethyl-7-methyl-3-propan-2-yl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene.
What is the SMILES notation for 4-ethyl-7-methyl-3-propan-2-yl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene?
The canonical SMILES for 4-ethyl-7-methyl-3-propan-2-yl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene is CCC1Cc2c(C)nc3ncnn3c2N1C(C)C.
What is the InChIKey of 4-ethyl-7-methyl-3-propan-2-yl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene?
The InChIKey is LOIBXEKWAMXNBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5/c1-5-10-6-11-9(4)16-13-14-7-15-18(13)12(11)17(10)8(2)3/h7-8,10H,5-6H2,1-4H3.
What are the key properties of 4-ethyl-7-methyl-3-propan-2-yl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene?
4-ethyl-7-methyl-3-propan-2-yl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene has a molecular weight of 245.33 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-7-methyl-3-propan-2-yl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene is sourced from PubChem (CID 12671191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).