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),7,9,11-tetraene

C23H29BrN4 — CID 22249497

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),7,9,11-tetraene
SMILESCCCC(C)N1CCc2c(C)nc3c(-c4c(C)cc(C)cc4Br)c(C)nn3c21
InChIInChI=1S/C23H29BrN4/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/h11-12,15H,7-10H2,1-6H3
InChIKeyVRMGLMPQVJNTSF-UHFFFAOYSA-N
MW441.42 g/mol
LogP5.94
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),7,9,11-tetraene

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),7,9,11-tetraene (PubChem CID 22249497) has the molecular formula C23H29BrN4 and a molecular weight of 441.42 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),7,9,11-tetraene.

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),7,9,11-tetraene
PubChem CID22249497
Molecular FormulaC23H29BrN4
Molecular Weight441.42 g/mol
Exact Mass440.16
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),7,9,11-tetraene
SMILESCCCC(C)N1CCc2c(C)nc3c(-c4c(C)cc(C)cc4Br)c(C)nn3c21
InChIInChI=1S/C23H29BrN4/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/h11-12,15H,7-10H2,1-6H3
InChIKeyVRMGLMPQVJNTSF-UHFFFAOYSA-N
XLogP5.94
TPSA33.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.42
LogP ≤ 55.94
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),7,9,11-tetraene with MolForge

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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),7,9,11-tetraene?
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),7,9,11-tetraene (CID 22249497) 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),7,9,11-tetraene.
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),7,9,11-tetraene?
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),7,9,11-tetraene 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),7,9,11-tetraene?
The InChIKey is VRMGLMPQVJNTSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BrN4/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/h11-12,15H,7-10H2,1-6H3.
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),7,9,11-tetraene?
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),7,9,11-tetraene has a molecular weight of 441.42 g/mol, XLogP of 5.94, 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),7,9,11-tetraene is sourced from PubChem (CID 22249497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).