12-benzyl-8,13-dimethyl-2,3,7,12,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carbonitrile

C18H18N6 — CID 4563475

IUPAC12-benzyl-8,13-dimethyl-2,3,7,12,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carbonitrile
SMILESCc1nc2c(C#N)cnn2c2c1CCN(Cc1ccccc1)N2C
InChIInChI=1S/C18H18N6/c1-13-16-8-9-23(12-14-6-4-3-5-7-14)22(2)18(16)24-17(21-13)15(10-19)11-20-24/h3-7,11H,8-9,12H2,1-2H3
InChIKeyCCBOUNDSTIJLEX-UHFFFAOYSA-N
MW318.38 g/mol
LogP2.32
Rot. Bonds2

About 12-benzyl-8,13-dimethyl-2,3,7,12,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carbonitrile

12-benzyl-8,13-dimethyl-2,3,7,12,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carbonitrile (PubChem CID 4563475) has the molecular formula C18H18N6 and a molecular weight of 318.38 g/mol. Its IUPAC name is 12-benzyl-8,13-dimethyl-2,3,7,12,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carbonitrile.

Molecular Properties

Compound Name12-benzyl-8,13-dimethyl-2,3,7,12,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carbonitrile
PubChem CID4563475
Molecular FormulaC18H18N6
Molecular Weight318.38 g/mol
Exact Mass318.16
IUPAC Name12-benzyl-8,13-dimethyl-2,3,7,12,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carbonitrile
SMILESCc1nc2c(C#N)cnn2c2c1CCN(Cc1ccccc1)N2C
InChIInChI=1S/C18H18N6/c1-13-16-8-9-23(12-14-6-4-3-5-7-14)22(2)18(16)24-17(21-13)15(10-19)11-20-24/h3-7,11H,8-9,12H2,1-2H3
InChIKeyCCBOUNDSTIJLEX-UHFFFAOYSA-N
XLogP2.32
TPSA60.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 12-benzyl-8,13-dimethyl-2,3,7,12,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carbonitrile?
The IUPAC name of 12-benzyl-8,13-dimethyl-2,3,7,12,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carbonitrile (CID 4563475) is 12-benzyl-8,13-dimethyl-2,3,7,12,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carbonitrile.
What is the SMILES notation for 12-benzyl-8,13-dimethyl-2,3,7,12,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carbonitrile?
The canonical SMILES for 12-benzyl-8,13-dimethyl-2,3,7,12,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carbonitrile is Cc1nc2c(C#N)cnn2c2c1CCN(Cc1ccccc1)N2C.
What is the InChIKey of 12-benzyl-8,13-dimethyl-2,3,7,12,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carbonitrile?
The InChIKey is CCBOUNDSTIJLEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6/c1-13-16-8-9-23(12-14-6-4-3-5-7-14)22(2)18(16)24-17(21-13)15(10-19)11-20-24/h3-7,11H,8-9,12H2,1-2H3.
What are the key properties of 12-benzyl-8,13-dimethyl-2,3,7,12,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carbonitrile?
12-benzyl-8,13-dimethyl-2,3,7,12,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carbonitrile has a molecular weight of 318.38 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-benzyl-8,13-dimethyl-2,3,7,12,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene-5-carbonitrile is sourced from PubChem (CID 4563475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).