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

C23H31ClN4O — CID 22177783

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

10-(4-methoxy-2-methylphenyl)-11-methyl-N-(3-methylbutan-2-yl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride (PubChem CID 22177783) has the molecular formula C23H31ClN4O and a molecular weight of 414.98 g/mol. Its IUPAC name is 10-(4-methoxy-2-methylphenyl)-11-methyl-N-(3-methylbutan-2-yl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride.

Molecular Properties

• Compound Name: 10-(4-methoxy-2-methylphenyl)-11-methyl-N-(3-methylbutan-2-yl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride
• PubChem CID: 22177783
• Molecular Formula: C23H31ClN4O
• Molecular Weight: 414.98 g/mol
• Exact Mass: 414.22
• IUPAC Name: 10-(4-methoxy-2-methylphenyl)-11-methyl-N-(3-methylbutan-2-yl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride
• SMILES: COc1ccc(-c2c(C)nn3c(NC(C)C(C)C)c4c(nc23)CCC4)c(C)c1.Cl
• InChI: InChI=1S/C23H30N4O.ClH/c1-13(2)15(4)24-22-19-8-7-9-20(19)25-23-21(16(5)26-27(22)23)18-11-10-17(28-6)12-14(18)3;/h10-13,15,24H,7-9H2,1-6H3;1H
• InChIKey: CRKOIMHJDCMNIE-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 51.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.98
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 10-(4-methoxy-2-methylphenyl)-11-methyl-N-(3-methylbutan-2-yl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride?

The IUPAC name of 10-(4-methoxy-2-methylphenyl)-11-methyl-N-(3-methylbutan-2-yl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride (CID 22177783) is 10-(4-methoxy-2-methylphenyl)-11-methyl-N-(3-methylbutan-2-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-(4-methoxy-2-methylphenyl)-11-methyl-N-(3-methylbutan-2-yl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride?

The canonical SMILES for 10-(4-methoxy-2-methylphenyl)-11-methyl-N-(3-methylbutan-2-yl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride is COc1ccc(-c2c(C)nn3c(NC(C)C(C)C)c4c(nc23)CCC4)c(C)c1.Cl.

What is the InChIKey of 10-(4-methoxy-2-methylphenyl)-11-methyl-N-(3-methylbutan-2-yl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride?

The InChIKey is CRKOIMHJDCMNIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O.ClH/c1-13(2)15(4)24-22-19-8-7-9-20(19)25-23-21(16(5)26-27(22)23)18-11-10-17(28-6)12-14(18)3;/h10-13,15,24H,7-9H2,1-6H3;1H.

What are the key properties of 10-(4-methoxy-2-methylphenyl)-11-methyl-N-(3-methylbutan-2-yl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride?

10-(4-methoxy-2-methylphenyl)-11-methyl-N-(3-methylbutan-2-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 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(4-methoxy-2-methylphenyl)-11-methyl-N-(3-methylbutan-2-yl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride is sourced from PubChem (CID 22177783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).