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

C25H31N7O3S — CID 162360110

IUPAC4-[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
SMILESCN1CCN(S(=O)(=O)c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)CC(=O)N5)cc2)CC1
InChIInChI=1S/C25H31N7O3S/c1-30-11-13-31(14-12-30)36(34,35)20-7-5-19(6-8-20)27-24-26-17-18-15-21-28-22(33)16-25(9-3-2-4-10-25)32(21)23(18)29-24/h5-8,15,17H,2-4,9-14,16H2,1H3,(H,28,33)(H,26,27,29)
InChIKeyTYSWNLQZLBRNSE-UHFFFAOYSA-N
MW509.64 g/mol
LogP3.11
Rot. Bonds4

About 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

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 162360110) has the molecular formula C25H31N7O3S and a molecular weight of 509.64 g/mol. Its IUPAC name is 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 Name4-[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 CID162360110
Molecular FormulaC25H31N7O3S
Molecular Weight509.64 g/mol
Exact Mass509.22
IUPAC Name4-[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
SMILESCN1CCN(S(=O)(=O)c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)CC(=O)N5)cc2)CC1
InChIInChI=1S/C25H31N7O3S/c1-30-11-13-31(14-12-30)36(34,35)20-7-5-19(6-8-20)27-24-26-17-18-15-21-28-22(33)16-25(9-3-2-4-10-25)32(21)23(18)29-24/h5-8,15,17H,2-4,9-14,16H2,1H3,(H,28,33)(H,26,27,29)
InChIKeyTYSWNLQZLBRNSE-UHFFFAOYSA-N
XLogP3.11
TPSA112.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.64
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 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 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 162360110) is 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 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 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 CN1CCN(S(=O)(=O)c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)CC(=O)N5)cc2)CC1.
What is the InChIKey of 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 TYSWNLQZLBRNSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O3S/c1-30-11-13-31(14-12-30)36(34,35)20-7-5-19(6-8-20)27-24-26-17-18-15-21-28-22(33)16-25(9-3-2-4-10-25)32(21)23(18)29-24/h5-8,15,17H,2-4,9-14,16H2,1H3,(H,28,33)(H,26,27,29).
What are the key properties of 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?
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 509.64 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 162360110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).