3-benzyl-4-(methoxymethyl)-7,11-dimethyl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene

C28H30N4O — CID 22249744

About 3-benzyl-4-(methoxymethyl)-7,11-dimethyl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene

3-benzyl-4-(methoxymethyl)-7,11-dimethyl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene (PubChem CID 22249744) has the molecular formula C28H30N4O and a molecular weight of 438.58 g/mol. Its IUPAC name is 3-benzyl-4-(methoxymethyl)-7,11-dimethyl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene.

Molecular Properties

• Compound Name: 3-benzyl-4-(methoxymethyl)-7,11-dimethyl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
• PubChem CID: 22249744
• Molecular Formula: C28H30N4O
• Molecular Weight: 438.58 g/mol
• Exact Mass: 438.24
• IUPAC Name: 3-benzyl-4-(methoxymethyl)-7,11-dimethyl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
• SMILES: COCc1cc2c(C)nc3c(-c4c(C)cc(C)cc4C)c(C)nn3c2n1Cc1ccccc1
• InChI: InChI=1S/C28H30N4O/c1-17-12-18(2)25(19(3)13-17)26-21(5)30-32-27(26)29-20(4)24-14-23(16-33-6)31(28(24)32)15-22-10-8-7-9-11-22/h7-14H,15-16H2,1-6H3
• InChIKey: QPZACEZIQFRURQ-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 44.35 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.58
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-(methoxymethyl)-7,11-dimethyl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?

The IUPAC name of 3-benzyl-4-(methoxymethyl)-7,11-dimethyl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene (CID 22249744) is 3-benzyl-4-(methoxymethyl)-7,11-dimethyl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene.

What is the SMILES notation for 3-benzyl-4-(methoxymethyl)-7,11-dimethyl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?

The canonical SMILES for 3-benzyl-4-(methoxymethyl)-7,11-dimethyl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene is COCc1cc2c(C)nc3c(-c4c(C)cc(C)cc4C)c(C)nn3c2n1Cc1ccccc1.

What is the InChIKey of 3-benzyl-4-(methoxymethyl)-7,11-dimethyl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?

The InChIKey is QPZACEZIQFRURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O/c1-17-12-18(2)25(19(3)13-17)26-21(5)30-32-27(26)29-20(4)24-14-23(16-33-6)31(28(24)32)15-22-10-8-7-9-11-22/h7-14H,15-16H2,1-6H3.

What are the key properties of 3-benzyl-4-(methoxymethyl)-7,11-dimethyl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?

3-benzyl-4-(methoxymethyl)-7,11-dimethyl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene has a molecular weight of 438.58 g/mol, XLogP of 6.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-4-(methoxymethyl)-7,11-dimethyl-10-(2,4,6-trimethylphenyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene is sourced from PubChem (CID 22249744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).