10-hydroxy-4-[4-(4-methylpiperazin-1-yl)sulfonylanilino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-12-one

C25H31N7O4S — CID 162360335

About 10-hydroxy-4-[4-(4-methylpiperazin-1-yl)sulfonylanilino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-12-one

10-hydroxy-4-[4-(4-methylpiperazin-1-yl)sulfonylanilino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-12-one (PubChem CID 162360335) has the molecular formula C25H31N7O4S and a molecular weight of 525.64 g/mol. Its IUPAC name is 10-hydroxy-4-[4-(4-methylpiperazin-1-yl)sulfonylanilino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-12-one.

Molecular Properties

• Compound Name: 10-hydroxy-4-[4-(4-methylpiperazin-1-yl)sulfonylanilino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-12-one
• PubChem CID: 162360335
• Molecular Formula: C25H31N7O4S
• Molecular Weight: 525.64 g/mol
• Exact Mass: 525.22
• IUPAC Name: 10-hydroxy-4-[4-(4-methylpiperazin-1-yl)sulfonylanilino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-12-one
• SMILES: CN1CCN(S(=O)(=O)c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)C(=O)NC5O)cc2)CC1
• InChI: InChI=1S/C25H31N7O4S/c1-30-11-13-31(14-12-30)37(35,36)19-7-5-18(6-8-19)27-24-26-16-17-15-20-22(33)29-23(34)25(9-3-2-4-10-25)32(20)21(17)28-24/h5-8,15-16,22,33H,2-4,9-14H2,1H3,(H,29,34)(H,26,27,28)
• InChIKey: CXMKIWPGGSLHRE-UHFFFAOYSA-N
• XLogP: 1.89
• TPSA: 132.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.64
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 10-hydroxy-4-[4-(4-methylpiperazin-1-yl)sulfonylanilino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-12-one?

The IUPAC name of 10-hydroxy-4-[4-(4-methylpiperazin-1-yl)sulfonylanilino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-12-one (CID 162360335) is 10-hydroxy-4-[4-(4-methylpiperazin-1-yl)sulfonylanilino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-12-one.

What is the SMILES notation for 10-hydroxy-4-[4-(4-methylpiperazin-1-yl)sulfonylanilino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-12-one?

The canonical SMILES for 10-hydroxy-4-[4-(4-methylpiperazin-1-yl)sulfonylanilino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-12-one is CN1CCN(S(=O)(=O)c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)C(=O)NC5O)cc2)CC1.

What is the InChIKey of 10-hydroxy-4-[4-(4-methylpiperazin-1-yl)sulfonylanilino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-12-one?

The InChIKey is CXMKIWPGGSLHRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O4S/c1-30-11-13-31(14-12-30)37(35,36)19-7-5-18(6-8-19)27-24-26-16-17-15-20-22(33)29-23(34)25(9-3-2-4-10-25)32(20)21(17)28-24/h5-8,15-16,22,33H,2-4,9-14H2,1H3,(H,29,34)(H,26,27,28).

What are the key properties of 10-hydroxy-4-[4-(4-methylpiperazin-1-yl)sulfonylanilino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-12-one?

10-hydroxy-4-[4-(4-methylpiperazin-1-yl)sulfonylanilino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-12-one has a molecular weight of 525.64 g/mol, XLogP of 1.89, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 10-hydroxy-4-[4-(4-methylpiperazin-1-yl)sulfonylanilino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-12-one is sourced from PubChem (CID 162360335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).