2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-11-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene

C26H28N6 — CID 50800561

IUPAC2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-11-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
SMILESCc1ccc(C)c(N2CCN(c3c4c(nc5nc(-c6ccccc6)nn35)CCC4)CC2)c1
InChIInChI=1S/C26H28N6/c1-18-11-12-19(2)23(17-18)30-13-15-31(16-14-30)25-21-9-6-10-22(21)27-26-28-24(29-32(25)26)20-7-4-3-5-8-20/h3-5,7-8,11-12,17H,6,9-10,13-16H2,1-2H3
InChIKeyZXQKIPGSOBMNRI-UHFFFAOYSA-N
MW424.55 g/mol
LogP4.22
Rot. Bonds3

About 2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-11-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene

2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-11-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene (PubChem CID 50800561) has the molecular formula C26H28N6 and a molecular weight of 424.55 g/mol. Its IUPAC name is 2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-11-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene.

Molecular Properties

Compound Name2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-11-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
PubChem CID50800561
Molecular FormulaC26H28N6
Molecular Weight424.55 g/mol
Exact Mass424.24
IUPAC Name2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-11-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
SMILESCc1ccc(C)c(N2CCN(c3c4c(nc5nc(-c6ccccc6)nn35)CCC4)CC2)c1
InChIInChI=1S/C26H28N6/c1-18-11-12-19(2)23(17-18)30-13-15-31(16-14-30)25-21-9-6-10-22(21)27-26-28-24(29-32(25)26)20-7-4-3-5-8-20/h3-5,7-8,11-12,17H,6,9-10,13-16H2,1-2H3
InChIKeyZXQKIPGSOBMNRI-UHFFFAOYSA-N
XLogP4.22
TPSA49.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-11-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-11-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene?
The IUPAC name of 2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-11-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene (CID 50800561) is 2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-11-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene.
What is the SMILES notation for 2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-11-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene?
The canonical SMILES for 2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-11-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene is Cc1ccc(C)c(N2CCN(c3c4c(nc5nc(-c6ccccc6)nn35)CCC4)CC2)c1.
What is the InChIKey of 2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-11-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene?
The InChIKey is ZXQKIPGSOBMNRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6/c1-18-11-12-19(2)23(17-18)30-13-15-31(16-14-30)25-21-9-6-10-22(21)27-26-28-24(29-32(25)26)20-7-4-3-5-8-20/h3-5,7-8,11-12,17H,6,9-10,13-16H2,1-2H3.
What are the key properties of 2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-11-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene?
2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-11-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene has a molecular weight of 424.55 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-11-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene is sourced from PubChem (CID 50800561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).