10-[2-(1-methoxyethyl)-4,6-dimethylphenyl]-7,11-dimethyl-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene

C26H34N4O — CID 22249824

About 10-[2-(1-methoxyethyl)-4,6-dimethylphenyl]-7,11-dimethyl-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene

10-[2-(1-methoxyethyl)-4,6-dimethylphenyl]-7,11-dimethyl-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene (PubChem CID 22249824) has the molecular formula C26H34N4O and a molecular weight of 418.59 g/mol. Its IUPAC name is 10-[2-(1-methoxyethyl)-4,6-dimethylphenyl]-7,11-dimethyl-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene.

Molecular Properties

• Compound Name: 10-[2-(1-methoxyethyl)-4,6-dimethylphenyl]-7,11-dimethyl-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
• PubChem CID: 22249824
• Molecular Formula: C26H34N4O
• Molecular Weight: 418.59 g/mol
• Exact Mass: 418.27
• IUPAC Name: 10-[2-(1-methoxyethyl)-4,6-dimethylphenyl]-7,11-dimethyl-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
• SMILES: CCC(CC)n1ccc2c(C)nc3c(-c4c(C)cc(C)cc4C(C)OC)c(C)nn3c21
• InChI: InChI=1S/C26H34N4O/c1-9-20(10-2)29-12-11-21-17(5)27-25-24(18(6)28-30(25)26(21)29)23-16(4)13-15(3)14-22(23)19(7)31-8/h11-14,19-20H,9-10H2,1-8H3
• InChIKey: AFKCVVLQBVYEDS-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 44.35 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.59
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 10-[2-(1-methoxyethyl)-4,6-dimethylphenyl]-7,11-dimethyl-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene (CID 22249824) is 10-[2-(1-methoxyethyl)-4,6-dimethylphenyl]-7,11-dimethyl-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene.

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

The canonical SMILES for 10-[2-(1-methoxyethyl)-4,6-dimethylphenyl]-7,11-dimethyl-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene is CCC(CC)n1ccc2c(C)nc3c(-c4c(C)cc(C)cc4C(C)OC)c(C)nn3c21.

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

The InChIKey is AFKCVVLQBVYEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O/c1-9-20(10-2)29-12-11-21-17(5)27-25-24(18(6)28-30(25)26(21)29)23-16(4)13-15(3)14-22(23)19(7)31-8/h11-14,19-20H,9-10H2,1-8H3.

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

10-[2-(1-methoxyethyl)-4,6-dimethylphenyl]-7,11-dimethyl-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene has a molecular weight of 418.59 g/mol, XLogP of 6.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[2-(1-methoxyethyl)-4,6-dimethylphenyl]-7,11-dimethyl-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene is sourced from PubChem (CID 22249824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).