4-(2-methylpropyl)-8-phenyl-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene

C22H22N4 — CID 155033835

IUPAC4-(2-methylpropyl)-8-phenyl-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene
SMILESCC(C)Cc1cnc2c(n1)N1c3ccccc3CC1N2c1ccccc1
InChIInChI=1S/C22H22N4/c1-15(2)12-17-14-23-21-22(24-17)26-19-11-7-6-8-16(19)13-20(26)25(21)18-9-4-3-5-10-18/h3-11,14-15,20H,12-13H2,1-2H3
InChIKeyTWLLZFYHGGNWHI-UHFFFAOYSA-N
MW342.45 g/mol
LogP4.85
Rot. Bonds3

About 4-(2-methylpropyl)-8-phenyl-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene

4-(2-methylpropyl)-8-phenyl-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene (PubChem CID 155033835) has the molecular formula C22H22N4 and a molecular weight of 342.45 g/mol. Its IUPAC name is 4-(2-methylpropyl)-8-phenyl-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene.

Molecular Properties

Compound Name4-(2-methylpropyl)-8-phenyl-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene
PubChem CID155033835
Molecular FormulaC22H22N4
Molecular Weight342.45 g/mol
Exact Mass342.18
IUPAC Name4-(2-methylpropyl)-8-phenyl-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene
SMILESCC(C)Cc1cnc2c(n1)N1c3ccccc3CC1N2c1ccccc1
InChIInChI=1S/C22H22N4/c1-15(2)12-17-14-23-21-22(24-17)26-19-11-7-6-8-16(19)13-20(26)25(21)18-9-4-3-5-10-18/h3-11,14-15,20H,12-13H2,1-2H3
InChIKeyTWLLZFYHGGNWHI-UHFFFAOYSA-N
XLogP4.85
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-(2-methylpropyl)-8-phenyl-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropyl)-8-phenyl-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene?
The IUPAC name of 4-(2-methylpropyl)-8-phenyl-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene (CID 155033835) is 4-(2-methylpropyl)-8-phenyl-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene.
What is the SMILES notation for 4-(2-methylpropyl)-8-phenyl-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene?
The canonical SMILES for 4-(2-methylpropyl)-8-phenyl-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene is CC(C)Cc1cnc2c(n1)N1c3ccccc3CC1N2c1ccccc1.
What is the InChIKey of 4-(2-methylpropyl)-8-phenyl-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene?
The InChIKey is TWLLZFYHGGNWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4/c1-15(2)12-17-14-23-21-22(24-17)26-19-11-7-6-8-16(19)13-20(26)25(21)18-9-4-3-5-10-18/h3-11,14-15,20H,12-13H2,1-2H3.
What are the key properties of 4-(2-methylpropyl)-8-phenyl-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene?
4-(2-methylpropyl)-8-phenyl-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene has a molecular weight of 342.45 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropyl)-8-phenyl-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene is sourced from PubChem (CID 155033835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).