10-(2-methoxy-4,6-dimethylphenyl)-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride

C23H31ClN4O — CID 22177932

IUPAC10-(2-methoxy-4,6-dimethylphenyl)-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride
SMILESCCC(CC)Nc1c2c(nc3c(-c4c(C)cc(C)cc4OC)cnn13)CCC2.Cl
InChIInChI=1S/C23H30N4O.ClH/c1-6-16(7-2)25-22-17-9-8-10-19(17)26-23-18(13-24-27(22)23)21-15(4)11-14(3)12-20(21)28-5;/h11-13,16,25H,6-10H2,1-5H3;1H
InChIKeyLZLDXBAJBOALFN-UHFFFAOYSA-N
MW414.98 g/mol
LogP5.53
Rot. Bonds6

About 10-(2-methoxy-4,6-dimethylphenyl)-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride

10-(2-methoxy-4,6-dimethylphenyl)-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride (PubChem CID 22177932) has the molecular formula C23H31ClN4O and a molecular weight of 414.98 g/mol. Its IUPAC name is 10-(2-methoxy-4,6-dimethylphenyl)-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride.

Molecular Properties

Compound Name10-(2-methoxy-4,6-dimethylphenyl)-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride
PubChem CID22177932
Molecular FormulaC23H31ClN4O
Molecular Weight414.98 g/mol
Exact Mass414.22
IUPAC Name10-(2-methoxy-4,6-dimethylphenyl)-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride
SMILESCCC(CC)Nc1c2c(nc3c(-c4c(C)cc(C)cc4OC)cnn13)CCC2.Cl
InChIInChI=1S/C23H30N4O.ClH/c1-6-16(7-2)25-22-17-9-8-10-19(17)26-23-18(13-24-27(22)23)21-15(4)11-14(3)12-20(21)28-5;/h11-13,16,25H,6-10H2,1-5H3;1H
InChIKeyLZLDXBAJBOALFN-UHFFFAOYSA-N
XLogP5.53
TPSA51.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.98
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 10-(2-methoxy-4,6-dimethylphenyl)-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride 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-methoxy-4,6-dimethylphenyl)-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride?
The IUPAC name of 10-(2-methoxy-4,6-dimethylphenyl)-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride (CID 22177932) is 10-(2-methoxy-4,6-dimethylphenyl)-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride.
What is the SMILES notation for 10-(2-methoxy-4,6-dimethylphenyl)-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride?
The canonical SMILES for 10-(2-methoxy-4,6-dimethylphenyl)-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride is CCC(CC)Nc1c2c(nc3c(-c4c(C)cc(C)cc4OC)cnn13)CCC2.Cl.
What is the InChIKey of 10-(2-methoxy-4,6-dimethylphenyl)-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride?
The InChIKey is LZLDXBAJBOALFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O.ClH/c1-6-16(7-2)25-22-17-9-8-10-19(17)26-23-18(13-24-27(22)23)21-15(4)11-14(3)12-20(21)28-5;/h11-13,16,25H,6-10H2,1-5H3;1H.
What are the key properties of 10-(2-methoxy-4,6-dimethylphenyl)-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride?
10-(2-methoxy-4,6-dimethylphenyl)-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride has a molecular weight of 414.98 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2-methoxy-4,6-dimethylphenyl)-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride is sourced from PubChem (CID 22177932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).