4-ethyl-3-[(4-methoxyphenyl)methyl]-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

C29H32N4O — CID 22249819

About 4-ethyl-3-[(4-methoxyphenyl)methyl]-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

4-ethyl-3-[(4-methoxyphenyl)methyl]-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 22249819) has the molecular formula C29H32N4O and a molecular weight of 452.60 g/mol. Its IUPAC name is 4-ethyl-3-[(4-methoxyphenyl)methyl]-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: 4-ethyl-3-[(4-methoxyphenyl)methyl]-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: 22249819
• Molecular Formula: C29H32N4O
• Molecular Weight: 452.60 g/mol
• Exact Mass: 452.26
• IUPAC Name: 4-ethyl-3-[(4-methoxyphenyl)methyl]-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: CCc1cc2c(C)nc3c(-c4c(C)cc(C)cc4C)c(C)nn3c2n1Cc1ccc(OC)cc1
• InChI: InChI=1S/C29H32N4O/c1-8-23-15-25-20(5)30-28-27(26-18(3)13-17(2)14-19(26)4)21(6)31-33(28)29(25)32(23)16-22-9-11-24(34-7)12-10-22/h9-15H,8,16H2,1-7H3
• InChIKey: DVNMSVJGTHLVML-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 44.35 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.60
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[(4-methoxyphenyl)methyl]-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 4-ethyl-3-[(4-methoxyphenyl)methyl]-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 22249819) is 4-ethyl-3-[(4-methoxyphenyl)methyl]-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 4-ethyl-3-[(4-methoxyphenyl)methyl]-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 4-ethyl-3-[(4-methoxyphenyl)methyl]-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 CCc1cc2c(C)nc3c(-c4c(C)cc(C)cc4C)c(C)nn3c2n1Cc1ccc(OC)cc1.

What is the InChIKey of 4-ethyl-3-[(4-methoxyphenyl)methyl]-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 DVNMSVJGTHLVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O/c1-8-23-15-25-20(5)30-28-27(26-18(3)13-17(2)14-19(26)4)21(6)31-33(28)29(25)32(23)16-22-9-11-24(34-7)12-10-22/h9-15H,8,16H2,1-7H3.

What are the key properties of 4-ethyl-3-[(4-methoxyphenyl)methyl]-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?

4-ethyl-3-[(4-methoxyphenyl)methyl]-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 452.60 g/mol, XLogP of 6.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethyl-3-[(4-methoxyphenyl)methyl]-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 22249819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).