12-[[cyclohexyl(methyl)amino]methyl]-8-[(4-methoxyphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one

C24H28N6O2 — CID 118115683

About 12-[[cyclohexyl(methyl)amino]methyl]-8-[(4-methoxyphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one

12-[[cyclohexyl(methyl)amino]methyl]-8-[(4-methoxyphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one (PubChem CID 118115683) has the molecular formula C24H28N6O2 and a molecular weight of 432.53 g/mol. Its IUPAC name is 12-[[cyclohexyl(methyl)amino]methyl]-8-[(4-methoxyphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one.

Molecular Properties

• Compound Name: 12-[[cyclohexyl(methyl)amino]methyl]-8-[(4-methoxyphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one
• PubChem CID: 118115683
• Molecular Formula: C24H28N6O2
• Molecular Weight: 432.53 g/mol
• Exact Mass: 432.23
• IUPAC Name: 12-[[cyclohexyl(methyl)amino]methyl]-8-[(4-methoxyphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one
• SMILES: COc1ccc(Cn2c(=O)n3ncnc3c3cc(CN(C)C4CCCCC4)cnc32)cc1
• InChI: InChI=1S/C24H28N6O2/c1-28(19-6-4-3-5-7-19)14-18-12-21-22(25-13-18)29(24(31)30-23(21)26-16-27-30)15-17-8-10-20(32-2)11-9-17/h8-13,16,19H,3-7,14-15H2,1-2H3
• InChIKey: RSIWAONLJPNADZ-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 77.55 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.53
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 12-[[cyclohexyl(methyl)amino]methyl]-8-[(4-methoxyphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one?

The IUPAC name of 12-[[cyclohexyl(methyl)amino]methyl]-8-[(4-methoxyphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one (CID 118115683) is 12-[[cyclohexyl(methyl)amino]methyl]-8-[(4-methoxyphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one.

What is the SMILES notation for 12-[[cyclohexyl(methyl)amino]methyl]-8-[(4-methoxyphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one?

The canonical SMILES for 12-[[cyclohexyl(methyl)amino]methyl]-8-[(4-methoxyphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one is COc1ccc(Cn2c(=O)n3ncnc3c3cc(CN(C)C4CCCCC4)cnc32)cc1.

What is the InChIKey of 12-[[cyclohexyl(methyl)amino]methyl]-8-[(4-methoxyphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one?

The InChIKey is RSIWAONLJPNADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O2/c1-28(19-6-4-3-5-7-19)14-18-12-21-22(25-13-18)29(24(31)30-23(21)26-16-27-30)15-17-8-10-20(32-2)11-9-17/h8-13,16,19H,3-7,14-15H2,1-2H3.

What are the key properties of 12-[[cyclohexyl(methyl)amino]methyl]-8-[(4-methoxyphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one?

12-[[cyclohexyl(methyl)amino]methyl]-8-[(4-methoxyphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one has a molecular weight of 432.53 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[[cyclohexyl(methyl)amino]methyl]-8-[(4-methoxyphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one is sourced from PubChem (CID 118115683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).