10-methyl-4-[(2-methylphenoxy)methyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

C15H14N6O — CID 889442

IUPAC10-methyl-4-[(2-methylphenoxy)methyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCc1ccccc1OCc1nc2c3cnn(C)c3ncn2n1
InChIInChI=1S/C15H14N6O/c1-10-5-3-4-6-12(10)22-8-13-18-15-11-7-17-20(2)14(11)16-9-21(15)19-13/h3-7,9H,8H2,1-2H3
InChIKeyPQAVFPXYUPPTRG-UHFFFAOYSA-N
MW294.32 g/mol
LogP1.90
Rot. Bonds3

About 10-methyl-4-[(2-methylphenoxy)methyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

10-methyl-4-[(2-methylphenoxy)methyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 889442) has the molecular formula C15H14N6O and a molecular weight of 294.32 g/mol. Its IUPAC name is 10-methyl-4-[(2-methylphenoxy)methyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.

Molecular Properties

Compound Name10-methyl-4-[(2-methylphenoxy)methyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
PubChem CID889442
Molecular FormulaC15H14N6O
Molecular Weight294.32 g/mol
Exact Mass294.12
IUPAC Name10-methyl-4-[(2-methylphenoxy)methyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCc1ccccc1OCc1nc2c3cnn(C)c3ncn2n1
InChIInChI=1S/C15H14N6O/c1-10-5-3-4-6-12(10)22-8-13-18-15-11-7-17-20(2)14(11)16-9-21(15)19-13/h3-7,9H,8H2,1-2H3
InChIKeyPQAVFPXYUPPTRG-UHFFFAOYSA-N
XLogP1.90
TPSA70.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.32
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 10-methyl-4-[(2-methylphenoxy)methyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-methyl-4-[(2-methylphenoxy)methyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The IUPAC name of 10-methyl-4-[(2-methylphenoxy)methyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 889442) is 10-methyl-4-[(2-methylphenoxy)methyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.
What is the SMILES notation for 10-methyl-4-[(2-methylphenoxy)methyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The canonical SMILES for 10-methyl-4-[(2-methylphenoxy)methyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is Cc1ccccc1OCc1nc2c3cnn(C)c3ncn2n1.
What is the InChIKey of 10-methyl-4-[(2-methylphenoxy)methyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The InChIKey is PQAVFPXYUPPTRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N6O/c1-10-5-3-4-6-12(10)22-8-13-18-15-11-7-17-20(2)14(11)16-9-21(15)19-13/h3-7,9H,8H2,1-2H3.
What are the key properties of 10-methyl-4-[(2-methylphenoxy)methyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
10-methyl-4-[(2-methylphenoxy)methyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene has a molecular weight of 294.32 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methyl-4-[(2-methylphenoxy)methyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is sourced from PubChem (CID 889442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).