N'-[10-(4-methoxy-2-methylphenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine;dihydrochloride

C26H39Cl2N5O — CID 22178109

About N'-[10-(4-methoxy-2-methylphenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine;dihydrochloride

N'-[10-(4-methoxy-2-methylphenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine;dihydrochloride (PubChem CID 22178109) has the molecular formula C26H39Cl2N5O and a molecular weight of 508.54 g/mol. Its IUPAC name is N'-[10-(4-methoxy-2-methylphenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine;dihydrochloride.

Molecular Properties

• Compound Name: N'-[10-(4-methoxy-2-methylphenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine;dihydrochloride
• PubChem CID: 22178109
• Molecular Formula: C26H39Cl2N5O
• Molecular Weight: 508.54 g/mol
• Exact Mass: 507.25
• IUPAC Name: N'-[10-(4-methoxy-2-methylphenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine;dihydrochloride
• SMILES: COc1ccc(-c2c(C)nn3c(N(CCN(C)C)CC(C)C)c4c(nc23)CCC4)c(C)c1.Cl.Cl
• InChI: InChI=1S/C26H37N5O.2ClH/c1-17(2)16-30(14-13-29(5)6)26-22-9-8-10-23(22)27-25-24(19(4)28-31(25)26)21-12-11-20(32-7)15-18(21)3;;/h11-12,15,17H,8-10,13-14,16H2,1-7H3;2*1H
• InChIKey: HBRZPOVYKUTLNA-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 45.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.54
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N'-[10-(4-methoxy-2-methylphenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine;dihydrochloride?

The IUPAC name of N'-[10-(4-methoxy-2-methylphenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine;dihydrochloride (CID 22178109) is N'-[10-(4-methoxy-2-methylphenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine;dihydrochloride.

What is the SMILES notation for N'-[10-(4-methoxy-2-methylphenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine;dihydrochloride?

The canonical SMILES for N'-[10-(4-methoxy-2-methylphenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine;dihydrochloride is COc1ccc(-c2c(C)nn3c(N(CCN(C)C)CC(C)C)c4c(nc23)CCC4)c(C)c1.Cl.Cl.

What is the InChIKey of N'-[10-(4-methoxy-2-methylphenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine;dihydrochloride?

The InChIKey is HBRZPOVYKUTLNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N5O.2ClH/c1-17(2)16-30(14-13-29(5)6)26-22-9-8-10-23(22)27-25-24(19(4)28-31(25)26)21-12-11-20(32-7)15-18(21)3;;/h11-12,15,17H,8-10,13-14,16H2,1-7H3;2*1H.

What are the key properties of N'-[10-(4-methoxy-2-methylphenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine;dihydrochloride?

N'-[10-(4-methoxy-2-methylphenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine;dihydrochloride has a molecular weight of 508.54 g/mol, XLogP of 5.38, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[10-(4-methoxy-2-methylphenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine;dihydrochloride is sourced from PubChem (CID 22178109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).