13-methyl-4-(2-methylpropyl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene

C15H21N3 — CID 114079301

IUPAC13-methyl-4-(2-methylpropyl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene
SMILESCc1cccc2nc3c(n12)CN(CC(C)C)CC3
InChIInChI=1S/C15H21N3/c1-11(2)9-17-8-7-13-14(10-17)18-12(3)5-4-6-15(18)16-13/h4-6,11H,7-10H2,1-3H3
InChIKeyCAGYTMPAXHFNSG-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.66
Rot. Bonds2

About 13-methyl-4-(2-methylpropyl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene

13-methyl-4-(2-methylpropyl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene (PubChem CID 114079301) has the molecular formula C15H21N3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 13-methyl-4-(2-methylpropyl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene.

Molecular Properties

Compound Name13-methyl-4-(2-methylpropyl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene
PubChem CID114079301
Molecular FormulaC15H21N3
Molecular Weight243.35 g/mol
Exact Mass243.17
IUPAC Name13-methyl-4-(2-methylpropyl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene
SMILESCc1cccc2nc3c(n12)CN(CC(C)C)CC3
InChIInChI=1S/C15H21N3/c1-11(2)9-17-8-7-13-14(10-17)18-12(3)5-4-6-15(18)16-13/h4-6,11H,7-10H2,1-3H3
InChIKeyCAGYTMPAXHFNSG-UHFFFAOYSA-N
XLogP2.66
TPSA20.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 13-methyl-4-(2-methylpropyl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene?
The IUPAC name of 13-methyl-4-(2-methylpropyl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene (CID 114079301) is 13-methyl-4-(2-methylpropyl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene.
What is the SMILES notation for 13-methyl-4-(2-methylpropyl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene?
The canonical SMILES for 13-methyl-4-(2-methylpropyl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene is Cc1cccc2nc3c(n12)CN(CC(C)C)CC3.
What is the InChIKey of 13-methyl-4-(2-methylpropyl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene?
The InChIKey is CAGYTMPAXHFNSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3/c1-11(2)9-17-8-7-13-14(10-17)18-12(3)5-4-6-15(18)16-13/h4-6,11H,7-10H2,1-3H3.
What are the key properties of 13-methyl-4-(2-methylpropyl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene?
13-methyl-4-(2-methylpropyl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene has a molecular weight of 243.35 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-methyl-4-(2-methylpropyl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene is sourced from PubChem (CID 114079301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).