11-benzyl-8-methylidene-7-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-diene

C25H28N4 — CID 155150532

IUPAC11-benzyl-8-methylidene-7-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-diene
SMILESC=C1C2=C(CCN(Cc3ccccc3)C2)N2CCN=C2N1Cc1ccccc1C
InChIInChI=1S/C25H28N4/c1-19-8-6-7-11-22(19)17-29-20(2)23-18-27(16-21-9-4-3-5-10-21)14-12-24(23)28-15-13-26-25(28)29/h3-11H,2,12-18H2,1H3
InChIKeyKBTKTWGNLDAWNG-UHFFFAOYSA-N
MW384.53 g/mol
LogP4.16
Rot. Bonds4

About 11-benzyl-8-methylidene-7-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-diene

11-benzyl-8-methylidene-7-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-diene (PubChem CID 155150532) has the molecular formula C25H28N4 and a molecular weight of 384.53 g/mol. Its IUPAC name is 11-benzyl-8-methylidene-7-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-diene.

Molecular Properties

Compound Name11-benzyl-8-methylidene-7-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-diene
PubChem CID155150532
Molecular FormulaC25H28N4
Molecular Weight384.53 g/mol
Exact Mass384.23
IUPAC Name11-benzyl-8-methylidene-7-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-diene
SMILESC=C1C2=C(CCN(Cc3ccccc3)C2)N2CCN=C2N1Cc1ccccc1C
InChIInChI=1S/C25H28N4/c1-19-8-6-7-11-22(19)17-29-20(2)23-18-27(16-21-9-4-3-5-10-21)14-12-24(23)28-15-13-26-25(28)29/h3-11H,2,12-18H2,1H3
InChIKeyKBTKTWGNLDAWNG-UHFFFAOYSA-N
XLogP4.16
TPSA22.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.53
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 11-benzyl-8-methylidene-7-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-diene?
The IUPAC name of 11-benzyl-8-methylidene-7-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-diene (CID 155150532) is 11-benzyl-8-methylidene-7-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-diene.
What is the SMILES notation for 11-benzyl-8-methylidene-7-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-diene?
The canonical SMILES for 11-benzyl-8-methylidene-7-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-diene is C=C1C2=C(CCN(Cc3ccccc3)C2)N2CCN=C2N1Cc1ccccc1C.
What is the InChIKey of 11-benzyl-8-methylidene-7-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-diene?
The InChIKey is KBTKTWGNLDAWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4/c1-19-8-6-7-11-22(19)17-29-20(2)23-18-27(16-21-9-4-3-5-10-21)14-12-24(23)28-15-13-26-25(28)29/h3-11H,2,12-18H2,1H3.
What are the key properties of 11-benzyl-8-methylidene-7-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-diene?
11-benzyl-8-methylidene-7-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-diene has a molecular weight of 384.53 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-benzyl-8-methylidene-7-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-diene is sourced from PubChem (CID 155150532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).