12-methyl-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]spiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-4-amine

C25H32N8O2S — CID 162360413

About 12-methyl-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]spiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-4-amine

12-methyl-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]spiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-4-amine (PubChem CID 162360413) has the molecular formula C25H32N8O2S and a molecular weight of 508.65 g/mol. Its IUPAC name is 12-methyl-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]spiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-4-amine.

Molecular Properties

• Compound Name: 12-methyl-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]spiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-4-amine
• PubChem CID: 162360413
• Molecular Formula: C25H32N8O2S
• Molecular Weight: 508.65 g/mol
• Exact Mass: 508.24
• IUPAC Name: 12-methyl-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]spiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-4-amine
• SMILES: CC1=NNc2cc3cnc(Nc4ccc(S(=O)(=O)N5CCN(C)CC5)cc4)nc3n2C12CCCCC2
• InChI: InChI=1S/C25H32N8O2S/c1-18-25(10-4-3-5-11-25)33-22(30-29-18)16-19-17-26-24(28-23(19)33)27-20-6-8-21(9-7-20)36(34,35)32-14-12-31(2)13-15-32/h6-9,16-17,30H,3-5,10-15H2,1-2H3,(H,26,27,28)
• InChIKey: SUMJROFEINMHGW-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 107.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.65
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 12-methyl-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]spiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-4-amine?

The IUPAC name of 12-methyl-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]spiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-4-amine (CID 162360413) is 12-methyl-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]spiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-4-amine.

What is the SMILES notation for 12-methyl-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]spiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-4-amine?

The canonical SMILES for 12-methyl-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]spiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-4-amine is CC1=NNc2cc3cnc(Nc4ccc(S(=O)(=O)N5CCN(C)CC5)cc4)nc3n2C12CCCCC2.

What is the InChIKey of 12-methyl-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]spiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-4-amine?

The InChIKey is SUMJROFEINMHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N8O2S/c1-18-25(10-4-3-5-11-25)33-22(30-29-18)16-19-17-26-24(28-23(19)33)27-20-6-8-21(9-7-20)36(34,35)32-14-12-31(2)13-15-32/h6-9,16-17,30H,3-5,10-15H2,1-2H3,(H,26,27,28).

What are the key properties of 12-methyl-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]spiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-4-amine?

12-methyl-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]spiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-4-amine has a molecular weight of 508.65 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 12-methyl-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]spiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-4-amine is sourced from PubChem (CID 162360413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).