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

C20H16N6O — CID 1260338

IUPAC10-benzyl-5-(4-methoxyphenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCOc1ccc(-c2nnc3c4cnn(Cc5ccccc5)c4ncn23)cc1
InChIInChI=1S/C20H16N6O/c1-27-16-9-7-15(8-10-16)18-23-24-20-17-11-22-26(19(17)21-13-25(18)20)12-14-5-3-2-4-6-14/h2-11,13H,12H2,1H3
InChIKeyYBUJSCKOJHSLAM-UHFFFAOYSA-N
MW356.39 g/mol
LogP3.20
Rot. Bonds4

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

10-benzyl-5-(4-methoxyphenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 1260338) has the molecular formula C20H16N6O and a molecular weight of 356.39 g/mol. Its IUPAC name is 10-benzyl-5-(4-methoxyphenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.

Molecular Properties

Compound Name10-benzyl-5-(4-methoxyphenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
PubChem CID1260338
Molecular FormulaC20H16N6O
Molecular Weight356.39 g/mol
Exact Mass356.14
IUPAC Name10-benzyl-5-(4-methoxyphenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCOc1ccc(-c2nnc3c4cnn(Cc5ccccc5)c4ncn23)cc1
InChIInChI=1S/C20H16N6O/c1-27-16-9-7-15(8-10-16)18-23-24-20-17-11-22-26(19(17)21-13-25(18)20)12-14-5-3-2-4-6-14/h2-11,13H,12H2,1H3
InChIKeyYBUJSCKOJHSLAM-UHFFFAOYSA-N
XLogP3.20
TPSA70.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 10-benzyl-5-(4-methoxyphenyl)-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 10-benzyl-5-(4-methoxyphenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The IUPAC name of 10-benzyl-5-(4-methoxyphenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 1260338) is 10-benzyl-5-(4-methoxyphenyl)-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 10-benzyl-5-(4-methoxyphenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The canonical SMILES for 10-benzyl-5-(4-methoxyphenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is COc1ccc(-c2nnc3c4cnn(Cc5ccccc5)c4ncn23)cc1.
What is the InChIKey of 10-benzyl-5-(4-methoxyphenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The InChIKey is YBUJSCKOJHSLAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6O/c1-27-16-9-7-15(8-10-16)18-23-24-20-17-11-22-26(19(17)21-13-25(18)20)12-14-5-3-2-4-6-14/h2-11,13H,12H2,1H3.
What are the key properties of 10-benzyl-5-(4-methoxyphenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
10-benzyl-5-(4-methoxyphenyl)-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 356.39 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-benzyl-5-(4-methoxyphenyl)-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 1260338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).