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

C26H33N7O3S — CID 162359990

IUPAC12-methyl-4-[4-(4-methylpiperazin-1-yl)sulfonylanilino]spiro[1,3,5,10-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-11-one
SMILESCC1C(=O)Nc2cc3cnc(Nc4ccc(S(=O)(=O)N5CCN(C)CC5)cc4)nc3n2C12CCCCC2
InChIInChI=1S/C26H33N7O3S/c1-18-24(34)29-22-16-19-17-27-25(30-23(19)33(22)26(18)10-4-3-5-11-26)28-20-6-8-21(9-7-20)37(35,36)32-14-12-31(2)13-15-32/h6-9,16-18H,3-5,10-15H2,1-2H3,(H,29,34)(H,27,28,30)
InChIKeyCELCCCWTAADGDV-UHFFFAOYSA-N
MW523.66 g/mol
LogP3.36
Rot. Bonds4

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

12-methyl-4-[4-(4-methylpiperazin-1-yl)sulfonylanilino]spiro[1,3,5,10-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-11-one (PubChem CID 162359990) has the molecular formula C26H33N7O3S and a molecular weight of 523.66 g/mol. Its IUPAC name is 12-methyl-4-[4-(4-methylpiperazin-1-yl)sulfonylanilino]spiro[1,3,5,10-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-11-one.

Molecular Properties

Compound Name12-methyl-4-[4-(4-methylpiperazin-1-yl)sulfonylanilino]spiro[1,3,5,10-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-11-one
PubChem CID162359990
Molecular FormulaC26H33N7O3S
Molecular Weight523.66 g/mol
Exact Mass523.24
IUPAC Name12-methyl-4-[4-(4-methylpiperazin-1-yl)sulfonylanilino]spiro[1,3,5,10-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-11-one
SMILESCC1C(=O)Nc2cc3cnc(Nc4ccc(S(=O)(=O)N5CCN(C)CC5)cc4)nc3n2C12CCCCC2
InChIInChI=1S/C26H33N7O3S/c1-18-24(34)29-22-16-19-17-27-25(30-23(19)33(22)26(18)10-4-3-5-11-26)28-20-6-8-21(9-7-20)37(35,36)32-14-12-31(2)13-15-32/h6-9,16-18H,3-5,10-15H2,1-2H3,(H,29,34)(H,27,28,30)
InChIKeyCELCCCWTAADGDV-UHFFFAOYSA-N
XLogP3.36
TPSA112.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.66
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 12-methyl-4-[4-(4-methylpiperazin-1-yl)sulfonylanilino]spiro[1,3,5,10-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-11-one?
The IUPAC name of 12-methyl-4-[4-(4-methylpiperazin-1-yl)sulfonylanilino]spiro[1,3,5,10-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-11-one (CID 162359990) is 12-methyl-4-[4-(4-methylpiperazin-1-yl)sulfonylanilino]spiro[1,3,5,10-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-11-one.
What is the SMILES notation for 12-methyl-4-[4-(4-methylpiperazin-1-yl)sulfonylanilino]spiro[1,3,5,10-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-11-one?
The canonical SMILES for 12-methyl-4-[4-(4-methylpiperazin-1-yl)sulfonylanilino]spiro[1,3,5,10-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-11-one is CC1C(=O)Nc2cc3cnc(Nc4ccc(S(=O)(=O)N5CCN(C)CC5)cc4)nc3n2C12CCCCC2.
What is the InChIKey of 12-methyl-4-[4-(4-methylpiperazin-1-yl)sulfonylanilino]spiro[1,3,5,10-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-11-one?
The InChIKey is CELCCCWTAADGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7O3S/c1-18-24(34)29-22-16-19-17-27-25(30-23(19)33(22)26(18)10-4-3-5-11-26)28-20-6-8-21(9-7-20)37(35,36)32-14-12-31(2)13-15-32/h6-9,16-18H,3-5,10-15H2,1-2H3,(H,29,34)(H,27,28,30).
What are the key properties of 12-methyl-4-[4-(4-methylpiperazin-1-yl)sulfonylanilino]spiro[1,3,5,10-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-11-one?
12-methyl-4-[4-(4-methylpiperazin-1-yl)sulfonylanilino]spiro[1,3,5,10-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-11-one has a molecular weight of 523.66 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methyl-4-[4-(4-methylpiperazin-1-yl)sulfonylanilino]spiro[1,3,5,10-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-11-one is sourced from PubChem (CID 162359990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).