3-pentan-3-yl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),9-diene

C22H32N4 — CID 22249820

IUPAC3-pentan-3-yl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),9-diene
SMILESCCC(CC)N1CCC2=C1N1NCC(c3c(C)cc(C)cc3C)=C1NC2
InChIInChI=1S/C22H32N4/c1-6-18(7-2)25-9-8-17-12-23-21-19(13-24-26(21)22(17)25)20-15(4)10-14(3)11-16(20)5/h10-11,18,23-24H,6-9,12-13H2,1-5H3
InChIKeyMDLVIGCMUVQAEY-UHFFFAOYSA-N
MW352.53 g/mol
LogP3.81
Rot. Bonds4

About 3-pentan-3-yl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),9-diene

3-pentan-3-yl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),9-diene (PubChem CID 22249820) has the molecular formula C22H32N4 and a molecular weight of 352.53 g/mol. Its IUPAC name is 3-pentan-3-yl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),9-diene.

Molecular Properties

Compound Name3-pentan-3-yl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),9-diene
PubChem CID22249820
Molecular FormulaC22H32N4
Molecular Weight352.53 g/mol
Exact Mass352.26
IUPAC Name3-pentan-3-yl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),9-diene
SMILESCCC(CC)N1CCC2=C1N1NCC(c3c(C)cc(C)cc3C)=C1NC2
InChIInChI=1S/C22H32N4/c1-6-18(7-2)25-9-8-17-12-23-21-19(13-24-26(21)22(17)25)20-15(4)10-14(3)11-16(20)5/h10-11,18,23-24H,6-9,12-13H2,1-5H3
InChIKeyMDLVIGCMUVQAEY-UHFFFAOYSA-N
XLogP3.81
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.53
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-pentan-3-yl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),9-diene 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 3-pentan-3-yl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),9-diene?
The IUPAC name of 3-pentan-3-yl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),9-diene (CID 22249820) is 3-pentan-3-yl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),9-diene.
What is the SMILES notation for 3-pentan-3-yl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),9-diene?
The canonical SMILES for 3-pentan-3-yl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),9-diene is CCC(CC)N1CCC2=C1N1NCC(c3c(C)cc(C)cc3C)=C1NC2.
What is the InChIKey of 3-pentan-3-yl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),9-diene?
The InChIKey is MDLVIGCMUVQAEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4/c1-6-18(7-2)25-9-8-17-12-23-21-19(13-24-26(21)22(17)25)20-15(4)10-14(3)11-16(20)5/h10-11,18,23-24H,6-9,12-13H2,1-5H3.
What are the key properties of 3-pentan-3-yl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),9-diene?
3-pentan-3-yl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),9-diene has a molecular weight of 352.53 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentan-3-yl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),9-diene is sourced from PubChem (CID 22249820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).