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

C23H27BrN4 — CID 22249578

IUPAC10-(2-bromo-4,6-dimethylphenyl)-7,11-dimethyl-3-pentan-2-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
SMILESCCCC(C)n1ccc2c(C)nc3c(-c4c(C)cc(C)cc4Br)c(C)nn3c21
InChIInChI=1S/C23H27BrN4/c1-7-8-15(4)27-10-9-18-16(5)25-22-21(17(6)26-28(22)23(18)27)20-14(3)11-13(2)12-19(20)24/h9-12,15H,7-8H2,1-6H3
InChIKeyQDWCWUMKYOIBHP-UHFFFAOYSA-N
MW439.40 g/mol
LogP6.71
Rot. Bonds4

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

10-(2-bromo-4,6-dimethylphenyl)-7,11-dimethyl-3-pentan-2-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene (PubChem CID 22249578) has the molecular formula C23H27BrN4 and a molecular weight of 439.40 g/mol. Its IUPAC name is 10-(2-bromo-4,6-dimethylphenyl)-7,11-dimethyl-3-pentan-2-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene.

Molecular Properties

Compound Name10-(2-bromo-4,6-dimethylphenyl)-7,11-dimethyl-3-pentan-2-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
PubChem CID22249578
Molecular FormulaC23H27BrN4
Molecular Weight439.40 g/mol
Exact Mass438.14
IUPAC Name10-(2-bromo-4,6-dimethylphenyl)-7,11-dimethyl-3-pentan-2-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
SMILESCCCC(C)n1ccc2c(C)nc3c(-c4c(C)cc(C)cc4Br)c(C)nn3c21
InChIInChI=1S/C23H27BrN4/c1-7-8-15(4)27-10-9-18-16(5)25-22-21(17(6)26-28(22)23(18)27)20-14(3)11-13(2)12-19(20)24/h9-12,15H,7-8H2,1-6H3
InChIKeyQDWCWUMKYOIBHP-UHFFFAOYSA-N
XLogP6.71
TPSA35.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.40
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 10-(2-bromo-4,6-dimethylphenyl)-7,11-dimethyl-3-pentan-2-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene 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 10-(2-bromo-4,6-dimethylphenyl)-7,11-dimethyl-3-pentan-2-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-bromo-4,6-dimethylphenyl)-7,11-dimethyl-3-pentan-2-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene (CID 22249578) is 10-(2-bromo-4,6-dimethylphenyl)-7,11-dimethyl-3-pentan-2-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-bromo-4,6-dimethylphenyl)-7,11-dimethyl-3-pentan-2-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-bromo-4,6-dimethylphenyl)-7,11-dimethyl-3-pentan-2-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene is CCCC(C)n1ccc2c(C)nc3c(-c4c(C)cc(C)cc4Br)c(C)nn3c21.
What is the InChIKey of 10-(2-bromo-4,6-dimethylphenyl)-7,11-dimethyl-3-pentan-2-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
The InChIKey is QDWCWUMKYOIBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrN4/c1-7-8-15(4)27-10-9-18-16(5)25-22-21(17(6)26-28(22)23(18)27)20-14(3)11-13(2)12-19(20)24/h9-12,15H,7-8H2,1-6H3.
What are the key properties of 10-(2-bromo-4,6-dimethylphenyl)-7,11-dimethyl-3-pentan-2-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
10-(2-bromo-4,6-dimethylphenyl)-7,11-dimethyl-3-pentan-2-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene has a molecular weight of 439.40 g/mol, XLogP of 6.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2-bromo-4,6-dimethylphenyl)-7,11-dimethyl-3-pentan-2-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene is sourced from PubChem (CID 22249578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).