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

C15H14N6O — CID 753568

IUPAC5-[(4-methoxyphenyl)methyl]-10-methyl-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCOc1ccc(Cc2nnc3c4cnn(C)c4ncn23)cc1
InChIInChI=1S/C15H14N6O/c1-20-14-12(8-17-20)15-19-18-13(21(15)9-16-14)7-10-3-5-11(22-2)6-4-10/h3-6,8-9H,7H2,1-2H3
InChIKeyYWMBLTXWFNTETL-UHFFFAOYSA-N
MW294.32 g/mol
LogP1.61
Rot. Bonds3

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

5-[(4-methoxyphenyl)methyl]-10-methyl-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 753568) has the molecular formula C15H14N6O and a molecular weight of 294.32 g/mol. Its IUPAC name is 5-[(4-methoxyphenyl)methyl]-10-methyl-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.

Molecular Properties

Compound Name5-[(4-methoxyphenyl)methyl]-10-methyl-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
PubChem CID753568
Molecular FormulaC15H14N6O
Molecular Weight294.32 g/mol
Exact Mass294.12
IUPAC Name5-[(4-methoxyphenyl)methyl]-10-methyl-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCOc1ccc(Cc2nnc3c4cnn(C)c4ncn23)cc1
InChIInChI=1S/C15H14N6O/c1-20-14-12(8-17-20)15-19-18-13(21(15)9-16-14)7-10-3-5-11(22-2)6-4-10/h3-6,8-9H,7H2,1-2H3
InChIKeyYWMBLTXWFNTETL-UHFFFAOYSA-N
XLogP1.61
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 ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-[(4-methoxyphenyl)methyl]-10-methyl-3,4,6,8,10,11-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 5-[(4-methoxyphenyl)methyl]-10-methyl-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The IUPAC name of 5-[(4-methoxyphenyl)methyl]-10-methyl-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 753568) is 5-[(4-methoxyphenyl)methyl]-10-methyl-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.
What is the SMILES notation for 5-[(4-methoxyphenyl)methyl]-10-methyl-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The canonical SMILES for 5-[(4-methoxyphenyl)methyl]-10-methyl-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is COc1ccc(Cc2nnc3c4cnn(C)c4ncn23)cc1.
What is the InChIKey of 5-[(4-methoxyphenyl)methyl]-10-methyl-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The InChIKey is YWMBLTXWFNTETL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N6O/c1-20-14-12(8-17-20)15-19-18-13(21(15)9-16-14)7-10-3-5-11(22-2)6-4-10/h3-6,8-9H,7H2,1-2H3.
What are the key properties of 5-[(4-methoxyphenyl)methyl]-10-methyl-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
5-[(4-methoxyphenyl)methyl]-10-methyl-3,4,6,8,10,11-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 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methoxyphenyl)methyl]-10-methyl-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is sourced from PubChem (CID 753568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).