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

C13H19N5 — CID 12671213

IUPAC7-methyl-3-(3-methylbutyl)-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene
SMILESCc1nc2ncnn2c2c1CCN2CCC(C)C
InChIInChI=1S/C13H19N5/c1-9(2)4-6-17-7-5-11-10(3)16-13-14-8-15-18(13)12(11)17/h8-9H,4-7H2,1-3H3
InChIKeyFUXKJXAUMAFIHN-UHFFFAOYSA-N
MW245.33 g/mol
LogP1.84
Rot. Bonds3

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

7-methyl-3-(3-methylbutyl)-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene (PubChem CID 12671213) has the molecular formula C13H19N5 and a molecular weight of 245.33 g/mol. Its IUPAC name is 7-methyl-3-(3-methylbutyl)-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene.

Molecular Properties

Compound Name7-methyl-3-(3-methylbutyl)-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene
PubChem CID12671213
Molecular FormulaC13H19N5
Molecular Weight245.33 g/mol
Exact Mass245.16
IUPAC Name7-methyl-3-(3-methylbutyl)-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene
SMILESCc1nc2ncnn2c2c1CCN2CCC(C)C
InChIInChI=1S/C13H19N5/c1-9(2)4-6-17-7-5-11-10(3)16-13-14-8-15-18(13)12(11)17/h8-9H,4-7H2,1-3H3
InChIKeyFUXKJXAUMAFIHN-UHFFFAOYSA-N
XLogP1.84
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-3-(3-methylbutyl)-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene?
The IUPAC name of 7-methyl-3-(3-methylbutyl)-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene (CID 12671213) is 7-methyl-3-(3-methylbutyl)-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene.
What is the SMILES notation for 7-methyl-3-(3-methylbutyl)-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene?
The canonical SMILES for 7-methyl-3-(3-methylbutyl)-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene is Cc1nc2ncnn2c2c1CCN2CCC(C)C.
What is the InChIKey of 7-methyl-3-(3-methylbutyl)-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene?
The InChIKey is FUXKJXAUMAFIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5/c1-9(2)4-6-17-7-5-11-10(3)16-13-14-8-15-18(13)12(11)17/h8-9H,4-7H2,1-3H3.
What are the key properties of 7-methyl-3-(3-methylbutyl)-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene?
7-methyl-3-(3-methylbutyl)-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 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-3-(3-methylbutyl)-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene is sourced from PubChem (CID 12671213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).