10-(2,5-dimethylphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine

C23H30N4 — CID 22177795

IUPAC10-(2,5-dimethylphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
SMILESCCC(CC)Nc1c2c(nc3c(-c4cc(C)ccc4C)c(C)nn13)CCC2
InChIInChI=1S/C23H30N4/c1-6-17(7-2)24-22-18-9-8-10-20(18)25-23-21(16(5)26-27(22)23)19-13-14(3)11-12-15(19)4/h11-13,17,24H,6-10H2,1-5H3
InChIKeyCTHDZVRRKZJPEN-UHFFFAOYSA-N
MW362.52 g/mol
LogP5.41
Rot. Bonds5

About 10-(2,5-dimethylphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine

10-(2,5-dimethylphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine (PubChem CID 22177795) has the molecular formula C23H30N4 and a molecular weight of 362.52 g/mol. Its IUPAC name is 10-(2,5-dimethylphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine.

Molecular Properties

Compound Name10-(2,5-dimethylphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
PubChem CID22177795
Molecular FormulaC23H30N4
Molecular Weight362.52 g/mol
Exact Mass362.25
IUPAC Name10-(2,5-dimethylphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
SMILESCCC(CC)Nc1c2c(nc3c(-c4cc(C)ccc4C)c(C)nn13)CCC2
InChIInChI=1S/C23H30N4/c1-6-17(7-2)24-22-18-9-8-10-20(18)25-23-21(16(5)26-27(22)23)19-13-14(3)11-12-15(19)4/h11-13,17,24H,6-10H2,1-5H3
InChIKeyCTHDZVRRKZJPEN-UHFFFAOYSA-N
XLogP5.41
TPSA42.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.52
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 10-(2,5-dimethylphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-(2,5-dimethylphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The IUPAC name of 10-(2,5-dimethylphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine (CID 22177795) is 10-(2,5-dimethylphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine.
What is the SMILES notation for 10-(2,5-dimethylphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The canonical SMILES for 10-(2,5-dimethylphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine is CCC(CC)Nc1c2c(nc3c(-c4cc(C)ccc4C)c(C)nn13)CCC2.
What is the InChIKey of 10-(2,5-dimethylphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The InChIKey is CTHDZVRRKZJPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4/c1-6-17(7-2)24-22-18-9-8-10-20(18)25-23-21(16(5)26-27(22)23)19-13-14(3)11-12-15(19)4/h11-13,17,24H,6-10H2,1-5H3.
What are the key properties of 10-(2,5-dimethylphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
10-(2,5-dimethylphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine has a molecular weight of 362.52 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2,5-dimethylphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine is sourced from PubChem (CID 22177795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).